All MAR17

APS March Meeting 2017
New Orleans, Louisiana

http://www.aps.org/meetings/march/
Monday, March 13, 2017 8:00AM - 11:00AM
Session A1 DMP DCOMP: Computational Discovery and Design of Novel Materials I 260 -
Anatole von Lilienfeld, University of Basel
8:00AM A1.00001 Combining first principles modeling, experimental inputs, and machine
learning for nanocatalysts design FATIH SEN, SPENCER HILLS, ALPER KINACI, BADRI NARAYANAN, MICHAEL DAVIS, Argonne
National Lab, STEPHEN GRAY, Argonne Natl Lab, SUBRAMANIAN SANKARANARAYANAN, MARIA CHAN, Argonne National Lab Nanocatalysts are
of technological and scientific relevance for a large variety of catalytic processes. Due to the diverse geometries and complex structure-activity relationships,
computational modeling and machine learning techniques are helpful in order to sample configuration space, incorporate experimental information, and account
for co-variations in stability and catalytic activity. We will discuss structural determination of Au and IrO2 nanocatalysts from single and multi-objective global
optimization algorithms, using as inputs density functional theory (DFT) calculations [1], a combination of energetic and simulated pair distribution function
(PDF) data, and a combination of energetic and activity objectives. DFT data from thousands of Au nanostructures are fitted using a genetic algorithm to a
hybrid bond-order potential (HyBOP)[2], which is able to predict structural and energetic properties of Au nanoclusters to bulk. Similarly, genetic algorithm is
used to parametrize a variable charge potential for IrO2[3], which is instrumental in the combined multi-objective optimization of stability and activity. [1] A.
Kinaci, et al, Sci. Rep. 6, 34974 (2016). [2] B. Narayanan, et al, J. Phys. Chem. C 120, 13787 (2016). [3] F. G. Sen, et al, J. Mater. Chem. A 3, 18970
(2015).
8:12AM A1.00002 Automatic high-throughput screening of colloidal crystals using machine

learning , MATTHEW SPELLINGS, SHARON C. GLOTZER, Univ of Michigan - Ann Arbor Recent improvements in hardware and software have united
to pose an interesting problem for computational scientists studying self-assembly of particles into crystal structures: while studies covering large swathes of
parameter space can be dispatched at once using modern supercomputers and parallel architectures, identifying the different regions of a phase diagram is often
a serial task completed by hand. While analytic methods exist to distinguish some simple structures, they can be difficult to apply, and automatic identification
of more complex structures is still lacking. In this talk we describe one method to create numerical fingerprints of local order and use them to analyze a
study of complex ordered structures. We can use these methods as first steps toward automatic exploration of parameter space and, more broadly, the strategic
design of new materials.
8:24AM A1.00003 Comparative Analysis of Particle Swarm and Differential Evolution via
Tuning on Ultrasmall Titanium Oxide Nanoclusters1 , ERIC INCLAN, Georgia Inst of Tech, JACK LASSESTER, Middle
Tennessee State University, DAVID GEOHEGAN, MINA YOON, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory Optimization
algorithms (OA) coupled with numerical methods enable researchers to identify and study (meta) stable nanoclusters without the control restrictions of empirical
methods. An algorithms performance is governed by two factors: (1) its compatibility with an objective function, (2) the dimension of a design space, which
increases with cluster size. Although researchers often tune an algorithms user-defined parameters (UDP), tuning is not guaranteed to improve performance. In
this research, Particle Swarm (PSO) and Differential Evolution (DE), are compared by tuning their UDP in a multi-objective optimization environment (MOE).
Combined with a Kolmogorov Smirnov test for statistical significance, the MOE enables the study of the Pareto Front (PF), made of the UDP settings that
trade-off between best performance in energy minimization (effectiveness) based on force-field potential energy, and best convergence rate (efficiency). By
studying the PF, this research finds that UDP values frequently suggested in the literature do not provide best effectiveness for these methods. Additionally,
monotonic convergence is found to significantly improve efficiency without sacrificing effectiveness for very small systems, suggesting better compatibility.
1 Work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
8:36AM A1.00004 Using Machine Learning to Improve Cluster Expansion Predictions1 , WILEY
MORGAN, Brigham Young University, KEVIN FRANCIS, University of West Florida, GUS HART, Brigham Young University Cluster Expansion is used to
predict the energies of different configurations and concentrations of a several elements arranged on a fixed lattice. Applications include ground state searches,
modeling the energy of solid solutions, and precipitate formation. For materials with a small lattice mismatch, these predictions are generally reliable. However,
when the lattice mismatch becomes large, the cluster expansion method often fails. In a number of ternary cases, we have found that the errors in the
predictions appear to be connected to the concentration. Partitioning composition space and constructing a cluster expansion model for each partition allows us
to make accurate predictions within most of the partitions. We report on atemtps to use machine learning to predict in the partitions where cluster expansion
is inaccurate.
1 ONR (MURI N00014-13-1-0635)
8:48AM A1.00005 Why is Formation Enthalpy Bad for Cluster Expansion Fitting?1 , ANDREW
NGUYEN, MARK TRANSTRUM, GUS HART, Brigham Young Univ - Provo Cluster expansion (CE) allows one to map a relationship between energy and
configuration. We often use total energy or formation enthalpy to build a CE model. Since the formation enthalpy is just the transformation of the total energy,
one expects that total energy or formation enthalpy would yield similar CE models, i.e., similar errors and a similar number of coefficients. In this study, we are
examining the effect of input energies (total energy vs. formation enthalpy) in the cluster expansion formalism. We show that the formation enthalpy generates
worse fits, i.e., higher prediction errors and a higher number of coefficients in most cases. We show that correlated noise has little impact on CE models except
when that noise is very large. However, the main problem is the transformation of total energy into formation enthalpy which amplifies noise. Thus, we find
that it is best to always use the total energy in the fitting. One can always perform the transformation into formation enthalpy after constructing the CE model.
1 Funding from ONR (MURI N00014-13-1-0635)
9:00AM A1.00006 Invariant Representations for Robust Materials Prediction1 , GUS HART, CONRAD
ROSENBROCK, Brigham Young University, GABOR CSANYI, Cambridge University The high-throughput approach for computational materials science has
led to the generation of huge databases of DFT-based calculations. Direct mining of this data has led to the discovery of new materials and is of considerable
utility. But the real potential for these data to impact American competitiveness, as envisioned in the MGI, is in interpolationusing the data to discover
materials not present in the databases. I will discuss an approach for materials interpolation that combines cluster expansion, the new SOAP (smooth overlap
of atomic positions) representation, and machine learning.
1 This work was supported under Grant No. ONR (MURI N00014-13-1-0635).
9:12AM A1.00007 TBD - Computational Discovery and Design of Novel Materials , RISI KONDOR,
University Chicago No abstract available.
9:48AM A1.00008 Invariance to deformations: A new representation for materials space1 ,
CHANDRAMOULI NYSHADHAM, GUS L. W. HART, Brigham Young University Huge databases of known materials have been developed using compu-
tational and experimental methods over the last century. The existing databases cover a very small fraction of the complete materials space. The future of
materials discovery lies in intelligently exploring the materials space (composition and structure space) using machine learning methods. Recently, it has been
understood that details of the mathematical representation of materials are key to developing effective algorithms that leverage the machine learning models.
One of the main challenges in representing materials space is to incorporate the deformation stability that is small changes in the material imply small
changes in representationa kind of differentiability. The well-known Fourier based approaches for representing materials space cannot handle the invariance
to deformations. In this talk, we will present a new, easy to understand representation based on scattering transforms. Scattering transforms are formally
stable to deformations and more effective in interpolating the materials space than the Fourier based approaches. Machine learning models based on scattering
transforms offer the potential of high accuracy at the speed of machine learning, thus accelerating materials discovery.
10:00AM A1.00009 Geometric space - the extension of extremely dense unit cells , ANTONY
BOURDILLON, Retired The Quasicrystal is a relatively new kind of solid, intermediate between crystals and compound glasses. It has many peculiar
properties including non-Drude conductivity; geometric electronic band structures; peculiar mechanical and magnetic effects etc. However the greatest benefit
they have taught us is the fact of geometric space with sharp coherence [1]. This provides opportunities for finite element simulations with fast convergence
and avoidance of subsidiary maxima or minima. As Einsteins curved space is locally Euclidean; dense atomic space is locally icosahedral, and geometric in
extension. Intermediate linear periodicity, in crystals, is constrained by unit cells that are less dense at short range. [1] Diffraction line width in quasicrystals
sharper than crystals, A.J. Bourdillon, (2016) Journal of Modern Physic,7, 1558-1567 (2016) DOI: 10.4236/jmp.2016.712142
10:12AM A1.00010 Making Sense of the Multitude of Brillouin Zone Integration Methods1 ,
JEREMY JORGENSEN, GUS HART, Brigham Young University Over the past 50 years, a host of Brillouin zone (BZ) sampling and integration methods
have been proposed. After outlining the principal difficulties associated with BZ integration, we explore the evolution of BZ sampling methods, starting with
the mean-value point method, ending with the maximal packing fraction method [1]. We also examine the standard techniques that have been employed in
performing BZ integrations, which include various projection methods. Finally, in order to illustrate the complications that arise during BZ integration, we
employ an intuitive and realistic toy model, and also use it to investigate band energy convergence with increasing sampling point densities.
Wisesa, Pandu, Kyle A. McGill, and Tim Mueller. Efficient generation of generalized Monkhorst-Pack grids through the use of informatics. Physical Review
B 93.15 (2016): 155109.
10:24AM A1.00011 Enhancements to the k-point grid server: generating highly efficient grids
through the use of informatics , PANDU WISESA, WAN WAN, TIM MUELLER, Johns Hopkins University Calculating material properties
often involves using a grid of points, commonly known as kpoints, to approximate an integral over the Brillouin zone in reciprocal space. The choice of grids
directly affects the computational resources consumed and accuracy of the calculation. Finding a grid that minimizes computational cost for a desired level of
accuracy can be computationally expensive, but we have facilitated the process by creating a publicly-available kpoint grid server backed by a database of
hundreds of thousands of efficient, pre-calculated k-point grids. We estimate that for well-converged calculations these grids on average reduce the resources
consumed by approximately half while maintaining the same level of accuracy. We discuss recent updates to the server and how to make use of them, including
new features and support for additional software packages.
10:36AM A1.00012 A Computational Framework for Automation of Point Defect Calculations

, ANUJ GOYAL1 , PRASHUN GORAI2 , Colorado School of Mines, Golden, Colorado 80401, HAOWEI PENG, STEPHAN LANY, National Renewable Energy
Laboratory, Golden, Colorado 80401, VLADAN STEVANOVIC3 , Colorado School of Mines, Golden, Colorado 80401, NATIONAL RENEWABLE ENERGY
LABORATORY, GOLDEN, COLORADO 80401 COLLABORATION A complete and rigorously validated open-source Python framework to automate point
defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure generation,
and creation of simple yet customizable workflows to analyze defect calculations. The package provides the capability to compute widely accepted correction
schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using
Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology. We believe that a robust automated tool like this
will enable the materials by design community to assess the impact of point defects on materials performance.
1 National Renewable Energy Laboratory, Golden, Colorado 80401

10:48AM A1.00013 Accurate atomistic potentials and training sets for boron-nitride nanos-
tructures , ISAAC TAMBLYN, National Research Council of Canada, University of Ontario Inst. of Tech Boron nitride nanotubes exhibit exceptional
structural, mechanical, and thermal properties. They are optically transparent and have high thermal stability, suggesting a wide range of opportunities for
structural reinforcement of materials. Modeling can play an important role in determining the optimal approach to integrating nanotubes into a supporting
matrix. Developing accurate, atomistic scale models of such nanoscale interfaces embedded within composites is challenging, however, due to the mismatch
of length scales involved. Typical nanotube diameters range from 5-50 nm, with a length as large as a micron (i.e. a relevant length-scale for structural
reinforcement). Unlike their carbon-based counterparts, well tested and transferable interatomic force fields are not common for BNNT. In light of this, we have
developed an extensive training database of BN rich materials, under conditions relevant for BNNT synthesis and composites based on extensive first principles
molecular dynamics simulations. Using this data, we have produced an artificial neural network potential capable of reproducing the accuracy of first principles
data at significantly reduced computational cost, allowing for accurate simulation at the much larger length scales needed for composite design.

Session A2 DCMP GMAG: Magnetism in Topological Insulators 261 - Wang-Kong Tse, University of
Alabama
8:00AM A2.00001 Codoping-enhanced magnetism in 4f transition metal doped Bi2Se31 , JUNYI
ZHU, BEI DENG, YIOU ZHANG, Chinese University of Hong Kong, SHENGBAI ZHANG, RPI, YAYU WANG, KE HE, Tsinghua University Despite the great
success in the realization of the quantum anomalous Hall effect (QAHE), it was only observed at extremely low temperatures due to the low ferromagnetic Curie
temperature and the tiny magnetically induced gap. To fully understand the mechanism of the ferromagnetic ordering, thereby improving the ferromagnetism,
we investigated 4f transition metal doped Bi2Se3, using density functional theory approaches. We predict that Eu and Sm can introduce stable long-range
ferromagnetic states in Bi2Se3, with large magnetic moments and low impurity disorders. Additionally, codoping is proposed to tune the Fermi level into the
gap, which simultaneously improves the magnetic moment and the incorporation of magnetic ions. Our findings, thus, offer a new novel strategy in facilitating
the realization of QAHE in TI systems.
1 Supportedby a direct grant from CUHK (Grant No. 4053084), the Early Career Scheme grant from University Grants Committee of Hong Kong (Grant
No. 24300814), and start-up funding from CUHK. S.B.Z. was supported by the US-DOE BES,No. DE-SC0002623
8:12AM A2.00002 Giant spin Hall angle from topological insulator Bix Se(1x) thin films , MA-
HENDRA DC, University of Minnesota, MAHDI JAMALI, Micron Technology, JUNYANG CHEN, DANIELLE HICKEY, DELIN ZHANG, ZHENGYANG ZHAO,
HONGSHI LI, PATRICK QUARTERMAN, YANG LV, ANDRE MKHYON, JIAN-PING WANG, University of Minnesota Investigation on the spin-orbit torque
(SOT) from large spin-orbit coupling materials has been attracting interest because of its low power switching of the magnetization and ultra-fast driving of the
domain wall motion that can be used in future spin based memory and logic devices. We investigated SOT from topological insulator Bix Se(1x) thin film in
Bix Se(1x) /CoFeB heterostructure by using the dc planar Hall method, where Bix Se(1x) thin films were prepared by a unique industry-compatible deposition
process. The angle dependent Hall resistance was measured in the presence of a rotating external in-plane magnetic field at bipolar currents. The spin Hall
angle (SHA) from this Bix Se(1x) thin film was found to be as large as 22.41, which is the largest ever reported at room temperature (RT). The giant SHA
and large spin Hall conductivity (SHC) make this Bix Se(1x) thin film a very strong candidate as an SOT generator in SOT based memory and logic devices.
8:24AM A2.00003 Hole doping problem in Bi2 Se3 thin films and its solution: Role of interfacial
vs bulk defects , JISOO MOON, NIKESH KOIRALA, Department of Physics & Astronomy, Rutgers, The State University of New Jersey, Piscataway,
New Jersey 08854, U.S.A., MARYAM SALEHI, Department of Materials Science & Engineering, Rutgers, The State University of New Jersey, Piscataway, New
Jersey 08854, U.S.A., SEONGSHIK OH, Department of Physics & Astronomy, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854,
U.S.A. Bi2 Se3 , one of the most widely studied topological insulators, is naturally electron (n-type) doped. In bulk crystals and thick films, n-type Bi2 Se3
can be converted into p-type through compensation doping. However, such a compensation doping scheme has so far failed to achieve p-type Bi2 Se3 thin
films. Here, we show that there exists a thickness-dependent p-doping problem in Bi2 Se3 thin films, which originates from the high density of interfacial defects
compared with that of the bulk, and provide a solution to this long standing puzzle. Reducing the interfacial defects by employing an effective buffer layer on
the bottom and a capping layer on the top, we facilitate the compensation doping scheme and achieved dominant p-type carriers in Bi2 Se3 thin films down to
the thinnest topological regime. Availability of p-type Bi2 Se3 thin films will open new opportunities in this active field of topological materials.
8:36AM A2.00004 Optical and magneto-optical study of topological insulators Bi2 Te3 and
Sb2 Te3 , S.V. DORDEVIC, The University of Akron, H. LEI, C. PETROVIC, Brookhaven National Laboratory, J. LUDWIG, D. SMIRNOV, National High
Magnetic Field Laboratory We have studied electro-dynamical properties of topological insulators Bi2 Te3 and Sb2 Te3 with the goal of elucidating their
electronic structure. Optical and magneto-optical properties of bulk samples of Bi2 Te3 and Sb2 Te3 will be reported over a broad range of frequencies (from
far-infrared to near ultraviolet), temperatures (from room temperature to 4.2 K) and magnetic fields (from zero to 18 Tesla). The spectra reveal strong magneto-
optical activity in both Bi2 Te3 and Sb2 Te3 , especially around the plasma minimum in reflectance. From the data we extract some important parameters of
charge dynamics, such as carrier mobility and effective mass. The results will be compared and contrasted with similar results on Bi2 Se3 .
8:48AM A2.00005 Interplay of quantum oscillations and ferromagnetism in magnetic topolog-

ical insulators , D. NANDI, K. SHAIN, G.H. LEE, Department of Physics, Harvard University, Cambridge, MA 02138, CUI-ZU CHANG, Francis Bitter
Magnet Lab, Massachussetts Institute of Technology, Cambridge, MA 02139 , K. HUANG, J. WARD, Department of Physics, Harvard University, Cambridge,
MA 02138, J.S. MOODERA, Francis Bitter Magnet Lab, Massachussetts Institute of Technology, Cambridge, MA 02139 , P. KIM, A. YACOBY, Department
of Physics, Harvard University, Cambridge, MA 02138 Ferromagnetictopological insulatorsare of interest because of the experimental realization of quan-
tized anomalousHall effect. Here we report measurementson ebeam lithographicallycontacted devicesof Vanadium doped (Bi,Sb)2 Te3 . These devicesexhibit
unconventional Shuvnikov-de Haastype oscillationsat zero bias that have a strong dependence on applied biasvoltage. These magneto-oscillationshave been
observed with both superconducting and normal metal contacts. Intriguingly, these oscillationsare observed to be most prominent in submicron devicesand
weaken significantlyin wider junctions. Logarithmic dependence of the longitudinal resistance and anomalous Hall resistance is observed on temperature and
applied bias voltage. A phenomenological model is presented to explain the various experimental observations.
9:00AM A2.00006 Logarithmic voltage bias dependence in ferromagnetic two-dimensional

topological insulators , JONATHAN WARD, K. SHAIN, D. NANDI, G.H. LEE, Department of Physics, Harvard University, Cambridge, MA,
02138, CUI-ZU CHANG, Francis Bitter Magnet Lab, Massachusetts Institute of Technology, Cambridge, MA, 02139, K. HUANG, Department of Physics, Har-
vard University, Cambridge, MA, 02138, J.S. MOODERA, Francis Bitter Magnet Lab, Massachusetts Institute of Technology, Cambridge, MA, 02139, P. KIM,
A. YACOBY, Department of Physics, Harvard University, Cambridge, MA, 02138 The quantum anomalous Hall effect has recently been demonstrated in thin
films of (BiSb)2 T e3 with Vanadium doping. We report the first e-beam lithographically defined devices from this ferromagnetic two-dimensional topological
insulator. Transport measurements show that, when the bulk is gated into a conducting state, longitudinal resistance and Hall resistance have logarithmic
dependence on source-drain voltage bias and temperature. As this system may be a suitable platform for Majorana fermions, it is critical to understand the
logarithmic dependence as it occurs around zero bias. We present a model to explain the observed logarithmic dependence near zero bias and address other
sources of logarithmic dependence that are not present in the device.
9:12AM A2.00007 Band gap modulation in magnetically doped low-defect thin films of
(Bi1x Sbx )2 Te3 with minimized bulk carrier concentration1 , YULIA MAXIMENKO, KANE SCIPIONI, ZHENYU WANG,
Univ of Illinois - Urbana, FERHAT KATMIS, MIT, CHARLES STEINER, ADAM WEIS, DALE VAN HARLINGEN, VIDYA MADHAVAN, Univ of Illinois -
Urbana Topological insulators Bi2 Te3 and Sb2 Te3 are promising materials for electronics, but both are naturally prone to vacancies and anti-site defects that
move the Fermi energy onto the bulk bands. Fabricating (Bi1x Sbx )2 Te3 (BST) with the tuned x minimizes point defects and unmasks topological surface
states by reducing bulk carriers. BST thin films have shown topological surface states and quantum anomalous Hall effect. However, different studies reported
variable Sb:Bi ratios used to grow an undoped BST film. Here, we develop a reliable way to grow defect-free subnanometer-flat BST thin films having the Fermi
energy tuned to the Dirac point. High-resolution scanning tunneling microscopy (STM) and Landau level spectroscopy prove the importance of crystallinity and
surface roughnessnot only Sb:Bi ratiofor the final bulk carrier concentration. The BST thin films were doped with Cr and studied with STM with atomic
resolution. Counterintuitively, Cr density is anticorrelated with the local band gap due to Crs antiferromagnetic order. We analyze the correlations and report
the relevant band gap values. Predictably, high external magnetic field compromises antiferromagnetic order, and the local band gap increases.
1 US DOE DE-SC0014335; Moore Found. GBMF4860; F. Seitz MRL

9:24AM A2.00008 Magneto-transport Studies of Type-II InAs/GaSb Quantum Wells in In-
verted/Normal Regime with Dual-gating and Magnetic Doping , DI XIAO, NITIN SAMARTH, The Pennsylvania State
University Type-II InAs/GaSb quantum wells are of great current interest as quantum spin Hall (QSH) insulators due to the unique inverted band structures
in the topological regime. However, recent studies have shown that conductance plateaus and non-local signals of edge currents can apparently be observed
in the gate-controlled QSH phase diagram for both topological and trivial phases. Here, we report a thorough transport study of InAs/GaSb quantum wells in
both the inverted and normal regimes by varying the thickness of the InAs channel layer. By using dual gating, we study the phase diagrams of macroscopic
devices, demonstrating the gradual change of the band structures with different layer parameters. Non-local measurements on mesoscopic samples confirm the
existence of edge currents in both regimes. Finally, motivated by a recent theoretical prediction [Wang et al., PRL, 113, 147201 (2014)] of achieving a quantum
anomalous Hall state in these systems by magnetic doping, we describe our ongoing studies of gated InAs/GaSb quantum wells that are Mn-doped. Funded by
ONR.
9:36AM A2.00009 Topological Charge/spin density Wave in InAs/GaSb Quantum Wells under
an In-plane Magnetic Field , LUN-HUI HU, CHIH-CHIEH CHEN, YI ZHOU, FU-CHUN ZHANG, Zhejiang University, CHAO-XING LIU,
Pennsylvania State University The 2D quantum spin hall (QSH) system, InAs/GaSb quantum wells (QWs), is treated as a bilayer electron-hole system. In
this work, we begin with the non-interacting BHZ model under in-plane magnetic field. For dilute carrier density system, we shall study the effect of Coulomb
interaction. Phase diagram can be figured out by mean field theory. One possible phase is the indirect s-wave type exciton condensation (EC) phase which
opens a bulk gap directly, which makes the system a trivial exciton insulator without edge states. On the other hand, we also find that charge/spin density wave
(CDW/SDW) opens a mini-gap through hybridization effect induced by Coulomb interaction. We then derive the low energy effective Hamiltonian to understand
each phase with/without helical edge states, and we find the effective Hamiltonian is similar to the non-interacting BZH model with the renormalization of
some parameters (inversion gap M, effective hybridization A and in-plane g-factor g). Moreover, an intuitive dispersion with helical edge states is provided as a
further confirmation. The relevance to experiments is also discussed.
9:48AM A2.00010 Spin-orbit torque in two dimensional antiferromagnetic topological

insulators1 , SUMIT GHOSH, AURELIEN MANCHON, King Abdullah Univ of Sci & Tech (KAUST) Topological insulators (TI) have been found to
be a source of huge spin-orbit torque (SOT) 2 that originates from their surface states. However, the proximity of a ferromagnetic layer can destroy the surface
states which makes the exact nature of the SOT quite argumentative. Recently it has been found that in presence of an antiferromagnetic magnetization, a TI
can preserve its gapless states 3 . We conduct a systematic study 4 on two-dimensional antiferromagnetic TI and find that they are more robust compared to a
ferromagnetic TI against impurity scattering. It can facilitate a field like SOT due to the intrinsic spin-orbit coupling and an antidamping SOT via scattering by
scalar impurity. Interestingly, a moderate amount of impurity enhances the staggered spin density at the edges resulting in a uniform antidamping torque with
the conductance remaining finite. It is, therefore, possible to manipulate the magnetization either by using a pulse 5 via field like SOT or by a dc current via
antidamping SOT.
1 This work was supported by the King Abdullah Uni- versity of Science and Technology (KAUST) through the Office of Sponsored Research (OSR)
[Grant Number OSR-2015- CRG4-2626].
2 Y. Fan et. al., Nat. Nanotechnol. 11, 352 (2016).
3 R. S. K. Mong, A. M. Essin, and J. E. Moore, Phys. Rev. B 81, 245209 (2010).
4 S. Ghosh and A. Manchon, arXiv:1609.01174.
5 T. Jungwirth et. al., Nat. Nanotechnol. 11, 231 (2016).
10:00AM A2.00011 Emergent Topological order from Spin-Orbit Density wave1 , GAURAV GUPTA,
TANMOY DAS, Indian Institute of Science We study the emergence of a Z2 -type topological order because of Landau type symmetry breaking order
parameter. When two Rashba type SOC bands of different chirality become nested by a magic wavevector [(0,\pi) or (\pi,0)], it introduces the inversion of
chirality between different lattice sites. Such a density wave state is known as spin-orbit density wave[1,2]. The resulting quantum order is associated with the
topological order which is classified by a Z2 invariant. So, this system can simultaneously be classified by both a symmetry breaking order parameter and the
associated Z2 topological invariant. This order parameter can be realized or engineered in two- or quasi-two-dimensional fermionic lattices, quantum wires, with
tunable RSOC and correlation strength. [1] T. Das, PRL 109, 246406 (2012).[2] C. Brand, et al Nature Commun. 6, 8118 (2015).
1 The work is facilitated by the computer cluster facility at Department of Physics, Indian Institute of Science.
10:12AM A2.00012 Quantum Anomalous Hall Insulator in Asymmetrically Functionalized

Germanene , CHIA-HSIU HSU, Dept of Phys, Natl Sun Yat-Sen Univ and Dept of Phys, South Univ of Sci and Tech, ZHI-QUAN HUANG, CHRISTIAN
P. CRISOSTOMO, YU-MING GU, Dept of Phys, Natl Sun Yat-Sen Univ, YI-MEI FANG, SHUNQING WU, ZI-ZHONG ZHU, Dept of Phys, Xiamen Univ,
LI HUANG, Dept of Phys, South Univ of Sci and Tech, FENG-CHUAN CHUANG, Dept of Phys, Natl Sun Yat-Sen Univ, HSIN LIN, Graphene Research Ctr
and Dept of Phys, Natl Univ of Singapore, ARUN BANSIL, Dept of Phys, Northeastern Univ We study the atomic structures and electronic properties
of honeycomb germanene passivated asymmetrically with hydrogen and nitrogen (GeHN) atoms using first-principles electronic structure calculations. There
are three atomic structures considered: planar, buckled, and inversely buckled honeycomb. We found that the inversely buckled structure is in non-magnetic
insulator phase; while the buckled structure is metallic. Using spin-polarized calculations with spin-orbit coupling, GeHN in planar structure was identified to
exhibit a quantum anomalous Hall (QAH) insulator phase. In order to confirm the topology of the material, we further calculated the Chern number as well as
the edge states. A band connecting the conduction and the valence band was found at the edge state of zigzag GeHN nanoribbon. Our results suggest that
functionalized germanene might be used in the highly sought spintronic applications based on QAH effect.
10:24AM A2.00013 Smearing of the quantum anomalous Hall effect due to statistical fluctu-
ations of magnetic dopants1 , MIKHAIL RAIKH, ZHANG YUE, University of Utah Quantum anomalous Hall effect (QAH) is induced by
substitution of a certain portion, x, of Bi atoms in a BiTe-based insulating parent compound by magnetic ions (Cr or V). We find the density of in-gap states,
N (E), emerging as a result of statistical fluctuations of the composition, x, in the vicinity of the transition point, where the average gap, E g , passes through

zero. Local gap follows the fluctuations of x. Using the instanton approach, we show that, near the gap edges, the tails are exponential, ln N (E) E g |E| ,
and the tail states are due to small local gap reduction. Our main
finding is that, even when the smearing magnitude exceeds the gap-width, there exists a
gE Eg
semi-hard gap around zero energy, where ln N (E) |E| ln |E|
. The states responsible for N (E) originate from local gap reversals within narrow rings. The
consequence of semi-hard gap is the Arrhenius, rather than variable-range hopping, temperature dependence of the diagonal conductivity at low temperatures.
1 Supported by NSF through MRSEC DMR-1121252

10:36AM A2.00014 Dynamical Quantum Anomalous Hall Effect in the Intense Optical Field
Regime , WOO-RAM LEE, WANG-KONG TSE, Univ of Alabama - Tuscaloosa Topological insulators are characterized by the quantum anomalous
Hall effect on the topological surface states under time-reversal symmetry breaking. While this effect has been recently observed in a magneto-optical setup
upon illumination of weak linearly polarized light, the influence of intense optical field remains largely unexplored. Using the Keldysh-Floquet Greens function
formalism, we develop a theory for the dynamical Hall conductivity for arbitrary incident optical frequency in the intense optical field regime. We apply our
general theory to the adiabatic, low-frequency regime, and study the breakdown of the one-half Hall quantization under intense optical field. Our results reveal
a strong nonlinear dependence of the dynamical Hall conductivity on the incident optical field, which is triggered by the formation of Floquet subbands and the
transitions between them.

Session A3 GSOFT GSNP DCP: Physics of Liquids I Multicomponent Liquids and Solvation
262 - Justin Burton, Emory University
8:00AM A3.00001 Population Annealing Simulations of Binary Hard Sphere Mixtures1 , JARED
CALLAHAM, University of Massachusetts - Amherst, JONATHAN MACHTA, University of Massachusetts - Amherst; Santa Fe Institute Population annealing
is a sequential Monte Carlo algorithm that has proven successful in studying spin glass systems. In this talk I describe its application to a binary mixture of hard
spheres. A large population of replicas of the system are simulated in parallel using Event Chain Monte Carlo and as the population is gradually compressed,
the replicas are randomly resampled to preserve the equilibrium hard sphere distribution. Population annealing provides a direct estimate of the entropy of the
system as a function of packing fraction. Using population annealing, we are able to maintain equilibrium into the high density glassy regime and accurately
measure the equation of state and its deviations from the BMCSL equation of state. For even higher packing fractions, equilibration is lost but population
annealing serves as a useful jamming protocol. We conclude that population annealing is an effective tool for studying equilibrium glassy fluids and the jamming
transition.
1 NSF Grant No. DMR-1507506
8:12AM A3.00002 Identifying Symmetries via Machine Learning , RASHI VERMA, Boston Univ Nucleation
is the non-equilibrium process by which a metastable phase transforms to a stable one. For example, in liquid-to-solid nucleation, fluctuations in a supercooled
liquid eventually give rise to nucleating droplets, which may continue to grow to the stable crystalline phase. Surprisingly, the nucleating droplets often exhibit
atomic symmetries very different than that of the stable phase. Here, we develop a fundamentally new way to think about the nucleation process, and to study
precursor fluctuations that may exist in the metastable phase.
8:24AM A3.00003 Anomalous sound absorption in the Voronoi liquid , JEAN FARAGO, CLINE RUSCHER,
ALEXANDR SEMENOV, JOERG BASCHNAGEL, Universit de Strasbourg, Institut Charles Sadron, CNRS The physics of simple fluids in the hydrodynamic
limit, and notably the connection between the proper microscopic scales and the macroscopic hydrodynamical description are nowadays well understood. In
particular, the three peak shape of the dynamical structure factor S(k, ) is a universal feature, as well as the k-dependence of the peak position ( k), and
width k2 , the latter accounting for the sound attenuation rate. In this talk, I will present a theoretical model of monodisperse fluid, whose interactions
are defined via the Voronoi tessellations of the configurations (called the Voronoi liquid and first studied in C. Ruscher et al., Europhys. Lett., 112, 66003
(2015) ), which displays at low temperatures a marked violation of the universal features of S(k, ) with sound attenuation rate only k. This anomalous
behaviour, which apparently violates the basic symmetries of the liquid state, is traced back to the existence of a timescale which is both (1) short enough for
the viscoelastic features of the liquid to impact the relaxational dynamics and (2) long enough for the momentum diffusion to be substantially slower than the
sound propagation on that characteristic time.
8:36AM A3.00004 Non-classical nucleation theory in colloidal fluids: Kinetically persistent

precursors , M.A. DURAN-OLIVENCIA, P. YATSYSHIN, Department of Chemical Engineering, Imperial College London, London, UK, J.F. LUTSKO,
Center for Nonlinear Phenomena and Complex Systems, Universite Libre de Bruxelles, Brussels, Belgium, S. KALLIADASIS, Department of Chemical Engineering,
Imperial College London, London, UK In recent years, a flurry of experimental observations has suggested that most phase transitions occur in a multistage
manner, via intermediate phases. These precursors to the final phase are generally understood as the local minima of the free energy of the system. Inherently,
the classical paradigm of nucleation has no capacity to describe neither the origin nor the role played by these precursors in the nucleation pathway. In this work,
we present a systematic theoretical framework capable of describing the precursor phases in a self-consistent way. We demonstrate that nucleation precursors can
appear even in situations involving a single free-energy barrier. This contradicts previous phenomenological approaches, which always characterise intermediate
phases as the minima of a complex free-energy landscape. We show that a kinetically-induced mechanism temporarily stabilizes an intermediate phase, which
thus is not the result of a local minimum of the free energy but results from the entropic cost of cluster formation. Moreover, the appearance of precursors does
not seem to influence the overall nucleation time, which is governed by the free-energy barrier. The mechanism uncovered in this study can be used to explain
recently reported experimental findings in crystallization.
8:48AM A3.00005 Polyamorphism in Tetrahedral Liquids1 , JEREMY PALMER, Univ of Houston Tetrahedral
liquids exhibit well-known thermophysical anomalies that arise from a competition between high-density and low-density local coordination structures in the
fluid. These structures allow such systems to form both high-density and low-density glassy phases upon rapid cooling. It has been posited that these
experimentally observed glass phases are associated with two distinct ergodic liquids at higher temperatures that undergo a first-order liquid-liquid phase
transition (LLPT). Direct experimental observation of these hypothesized LLPTs, however, has proved to be challenging because they are typically predicted
to occur at conditions where the liquids are metastable with respect to crystallization. Here, we discuss recent computational studies of model tetrahedral
liquids that exhibit metastable LLPTs. Using free energy analysis, we show that the ST2 water model, the TIP5P water model, and an ionic model of silica
exhibit LLPTs under deeply supercooled conditions. We investigate the nature of the LLPTs in these systems and show that liquid-liquid phase separation can
be observed in large-scale molecular dynamics simulations. Finally, we investigate nucleation of the stable crystal phase and demonstrate that this process is
distinct from those involved in LLPTs.
1 Support is acknowledged from the Welch Foundation (E-1882)
9:00AM A3.00006 A closure relation to molecular theory of solvation for macromolecules ,
ALEXANDER E. KOBRYN1 , National Institute for Nanotechnology, National Research Council Canada We propose a closure to the integral equations
of molecular theory of solvation, particularly suitable for polar and charged macromolecules in electrolyte solution. This includes such systems as oligomeric
polyelectrolytes at a finite concentration in aqueous and various non-aqueous solutions, as well as drug-like compounds in solution. The new closure (KGK
closure) imposes the mean spherical approximation (MSA) almost everywhere in the solvation shell but levels out the density distribution function to zero inside
the repulsive core and in the spatial regions of strong density depletion emerging due to molecular associative interactions. We test the performance of the
KGK closure coupled to the reference interaction site model (RISM) on the examples of LJ liquids, polar and nonpolar molecular solvents, including water, and
aqueous solutions of simple ions, and use the KGK closure to obtain the solvation structure and thermodynamics of oligomeric polyelectrolytes and drug-like
compounds at a finite concentration in electrolyte solution, for which no convergence is obtained with other closures. We further test the 3D-version of the
KGK closure with 3D-RISM for molecular mixtures as well as oligomeric polyelectrolytes and drug-like molecules in electrolyte solutions.
1 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada
9:12AM A3.00007 Stiffening of Dilute Alcohol and Alkane Mixtures with Water1 , HANK ASHBAUGH,
Tulane Univ We probe the anomalous compressibilities of dilute mixtures of alcohols and alkane gases in water using molecular simulations. The response to
increasing solute concentration depends sensitively on temperature, with the compressibility decreasing upon solute addition at low temperatures and increasing
at elevated temperatures. The thermodynamic origin of stiffening is directly tied to the solutes partial compressibility, which is negative at low temperatures and
rises above waters compressibility with increasing temperature. Hydration shell waters concurrently tilt towards clathrate-like structures at low temperatures
that fade with heating. Kirkwood-Buff theory traces the solutes partial compressibility to changes in the solute-water association volume upon heating and
incongruous packing of waters at the boundary between the more structured hydration shell and bulk water.
1 NSF-DMR (No. 1460637) and NSF-OIA (No. 1430280)
9:24AM A3.00008 What Can Interfacial Water Molecules Tell Us About Solute Structure? ,
ADAM WILLARD, MIT The molecular structure of bulk liquid water reflects a molecular tendency to engage in tetrahedrally coordinated hydrogen bonding.
At a solute interface waters preferred three-dimensional hydrogen bonding network must conform to a locally anisotropy interfacial environment. Interfacial
water molecules adopt configurations that balance water-solute and water-water interactions. Thearrangementsof interfacial water molecules, thereforeencode
information about the effective solute-water interactions.This solute-specific information is difficult to extract, however,because interfacial structure also reflects
waters collective response to an anisotropic hydrogen bonding environment. Here I present amethodology for characterizing the molecular-level structure of
liquid water interface from simulation data. This method can be used toexplore waters static and/or dynamic response to a wide range of chemically and
topologically heterogeneous solutes such as proteins.
9:36AM A3.00009 Water in Protein Crystals , IREM ALTAN, Duke University, DIANA FUSCO, University of California,
Berkeley, PAVEL AFONINE, Lawrence Berkeley Laboratories, PATRICK CHARBONNEAU, Duke University Water is both the solvent and an active
component of biological processes. Protein crystals contain up to 80% water by volume. Yet water-protein interactions are challenging to probe by X-ray
diffraction because of the probabilistic nature of solvation, the mosaic of hydrophilic and hydrophobic residues on the protein surface, and the complexity of the
protein surface. We compare the solvent structure obtained from diffraction data for which experimental phasing is available to that obtained from constrained
molecular dynamics (MD) simulations. The resulting spatial density maps show that MD water models capture the radial extent of biomolecular solvation fairly
well, irrespective of the choice of MD water, but cannot reproduce the real space distribution of solvent with a comparable accuracy. MD simulations can predict
only a fraction of the assigned crystal waters. These differences are due to shortcomings of both the water models and the protein force fields. Our findings
nonetheless suggest that MD-derived densities can be utilized to infer the protonation states of side chains, provided that they are sufficiently solvent-exposed.
Our work also paves the way to treating waters contribution to protein refinement more accurately through the development of hybrid models.
9:48AM A3.00010 The effects of interfacial polarization on long-range interaction between

aqueous phases in oil , MENG SHEN1 , HONGHAO LI2 , MONICA OLVERA DE LA CRUZ3 , Northwestern Univ Metal ions are encapsulated
in metalloamphiphile phase together with the counter-ions, and then dispersed in oil in extractive metallurgy. It is found in recent experiments and atomistic
simulations that the neutral ion-containing phases are prone to aggregation due to long-range inter-capsule attractions, counterintuitive with the otherwise
short-range dipolar interactions. To understand this long-range attraction, we perform coarse-grained simulations that considers interfacial polarization, and
track the ion-ion, ion-polarization, and polarization-polarization inter-capsule interactions. The effects of ion size and valency, ion concentration, capsule size
and curvature, and permittivity contrast are investigated. Our results show that the inter-capsule ion-ion interaction is significantly increased in the presence of
polarization due to redistribution of ions, furthermore, the inter-capsule ion-polarization interaction is comparable with inter-capsule ion-ion interactions. The
redistribution of ions potentially leads to local deformation of the capsules. The research paves the way for understanding self-assembly in phases mixed in oil
that are ubiquitous in biological systems.
1 Department of Materials Science and Engineering

10:00AM A3.00011 No-slip and anomalous behavior at the liquid/solid interface1 , JUSTIN PYE,
CLAY WOOD, JUSTIN BURTON, Department of Physics, Emory University The vast majority of problems in fluid mechanics assume a no-slip condition
at the liquid/solid interface. In the last few decades, a number of controlled experiments have found that the no-slip assumption is violated, however, there
is little agreement as to the origin and magnitude of the slip. We report new stringent limits on intrinsic slip at a liquid/solid interface. By growing a drop
of one liquid (water) on a quartz crystal microbalance (QCM) surface while the system is immersed in a second, matched liquid (undecane), we obtain a
high-precision, differential measurement which minimizes systematic effects due to stress, temperature, etc. Our results on all surfaces investigated thus far,
including plasma cleaned gold and glass as well as two different self-assembled monolayers (SAMs), show relative slip lengths of 2 nm or less, regardless of
contact angle, suggesting that any slip effects are confined to the first few molecular layers in the liquid. In addition to molecular-scale slip lengths, we see
anomalous dissipation on the SAM surfaces that cannot be explained by simple slip models. We will also discuss the effects of fluorinated SAM surfaces and a
variety of other liquids in the experiments.
1 NSF 1455086
10:12AM A3.00012 Origin of Viscosity in Water by Inelastic X-ray Scattering1 , TAKESHI EGAMI,
University of Tennessee/Oak Ridge National Laboratory, TAKUYA IWASHITA, Oita University, BIN WU, University of Tennessee, WEI-REN CHEN, Oak Ridge
National Laboratory, ALFRED BARON, Riken SPring-8 Atomic collision and caging are the principal origin of viscosity in the hard-sphere model, whereas the
role of the attractive force is unclear. We proposed earlier through simulation that excitations to change the local topology of atomic connectivity are the origin
of viscosity, and at temperatures above the cooperative crossover temperature, TA , the time-scale of bond cutting, LC , is equal to the Maxwell relaxation
time, M (PRL 110, 205504). To prove this idea by experiment we carried out an inelastic x-ray scattering experiment on water at room temperature. The
dynamic structure factor S(Q, E) was determined over a wide range of Q (momentum exchange) up to 9.5 A1 and E (energy exchange) up to 100 meV, and
was double-Fourier-transformed into the van Hove function (vHf) g(r, t). Because hydrogen is almost invisible to x-rays the vHf is dominated by the O-O, thus
molecular, correlation. The vHf clearly showed the switching action between the first and second O-O neighbors, and that the time-scale to cut the hydrogen
bond, LC , is about 0.4 ps. This time-scale is close to M (0.34 ps), strongly supporting the equality M = LC as suggested by simulation.
1 Work supported by the US Department of Energy, Office of Science, Basic Energy Science, Materials Science and Engieering Division.
10:24AM A3.00013 Probing the hydrophobic interaction using high-resolution frequency-

modulation AFM , ITAI SCHLESINGER, URI SIVAN, Technion - Israel Institute of Technology The hydrophobic interaction has been studied
extensively over the past few decades with only partial success. Several mechanisms have been proposed to explain this ubiquitous force but none was fully
established. Experimentally, the force has been studied in great detail at distances larger than 2-3 nm where the static AFM and the surface force apparatus
that served those measurements were stable. Little is known about the short-range interaction and even its sign. Using a high resolution FM-AFM, which was
free of that instability, we succeeded in measuring the full distance dependence of the force and found that the hydrophobic attraction seen at long distances
turns into pronounced repulsion at shorter distances (that may nevertheless reach 3 nm) coupled to an oscillatory force profile. Simultaneous measurements of
the dissipative component of the interaction reveal an anomalously large dissipation commencing abruptly at the point where attraction begins. The dissipation
is more than two orders of magnitude larger than expected from water viscosity or from similar measurements between hydrophilic surfaces. These findings were
traced to the accumulation of air near the hydrophobic surfaces.
10:36AM A3.00014 Wetting in flatland: Complex interfacial transitions at inhomogeneous

solid-gas interfaces , PETER YATSYSHIN, MIGUEL A. DURAN-OLIVENCIA, Department of Chemical Engineering, Imperial College London,
ANDREW O. PARRY, Department of Mathematics, Imperial College London, CARLOS RASCON, Department of Mathematics, Universidad Carlos III de
Madrid, SERAFIM KALLIADASIS, Department of Chemical Engineering, Imperial College London Interfaces between the different phases of matter surround
us, and since the days of van der Waals have been known to provide key insights into the workings of the atomic world. A classical example of this is the
adsorption of liquid films at a planar, homogeneous solid-gas interface. It is well-known that substrates with first-order wetting transitions also exhibit a line
of first-order prewetting transitions corresponding to the jump from a thin to a thick adsorbed liquid film. We use classical density functional theory to model
adsorption on patterned walls and unravel the zoo of associated interfacial phase transitions and its complexity. We show that the thick prewetting film can
nucleate at a lower pressure and to continuously spread out across the surface as the prewetting line is approached, thus manifesting complete prewetting in
flatland. We also interrogate a planar wall chemically patterned with a deep stripe of a different material. This introduces interfacial unbending from the stripe
into the picture. Surprisingly, for thin stripes, the lines of prewetting and unbending may merge, leading to a new two-dimensional wetting transition occurring
along the walls. Our results may have ramifications for the design of lab-on-a-chip devices and controlled nanofluidics.
10:48AM A3.00015 Cooperative Activated Transport of Dilute Penetrants in Viscous Molec-

ular and Polymer Liquids , KENNETH SCHWEIZER, RUI ZHANG, University of Illinois at Urbana-Champaign We generalize the force-level
Elastically Collective Nonlinear Langevin Equation theory of activated relaxation in one-component supercooled liquids to treat the hopping transport of a
dilute penetrant in a dense hard sphere fluid. The new idea is to explicitly account for the coupling between penetrant displacement and a local matrix
cage re-arrangement which facilitates its hopping. A temporal casuality condition is employed to self-consistently determine a dimensionless degree of matrix
distortion relative to the penetrant jump distance using the dynamic free energy concept. Penetrant diffusion becomes increasingly coupled to the correlated
matrix displacements for larger penetrant to matrix particle size ratio (R) and/or attraction strength (physical bonds), but depends weakly on matrix packing
fraction. In the absence of attractions, a nearly exponential dependence of penetrant diffusivity on R is predicted in the intermediate range of 0.2<R<0.8, and
the various high packing fraction results collapse well onto a master curve if R is scaled by the matrix transient localization length. Calculations are performed
for real thermal liquids based on an a priori mapping to a reference hard sphere mixture.

Session A4 DBIO GSOFT: Physics of the Cytoskeleton I 263 - Nitin Kumar, University of Chicago
8:00AM A4.00001 Watching Mobility Engendered by Actin Polymerization , AH-YOUNG JEE, STEVE
GRANICK, TSVI TLUSTY, Institute for Basic Science We have been investigating hydrodynamic flows engendered in molecular systems by active motion.
In fact, active directed motion is ubiquitous as a transport mechanism within cells and other systems, sometimes by the action of molecular motors as they
move along cytoskeletal filaments, sometimes by the polymerization and depolymerization of filament themselves. To probe this situation, we have employed
fluorescence correlation spectroscopy (FCS) in the STED mode (stimulation emission-depletion), this super-resolution approach allowing us to investigate
molecular mobility as averaged over a spectrum of space scales: from areas of the optical diffraction limit or larger, to regions as small as 30 40 nm. This
comparison of FCS-STED measurements when the projected area investigated varies by a factor of 10, reveals remarkable scale dependence of the mobility
that we infer.
8:12AM A4.00002 Modeling myosin VI stepping dynamics , RIINA TEHVER, Denison University Myosin VI is
a molecular motor that transports intracellular cargo as well as acts as an anchor. The motor has been measured to have unusually large step size variation
and it has been reported to make both long forward and short inchworm-like forward steps, as well as step backwards. We have been developing a model that
incorporates this diverse stepping behavior in a consistent framework. Our model allows us to predict the dynamics of the motor under different conditions and
investigate the evolutionary advantages of the large step size variation.
8:24AM A4.00003 Entropic Elasticity in the Giant Muscle Protein Titin , IAN MORGAN, OMAR SALEH,
University of California Santa Barbara Intrinsically disordered proteins (IDPs) are a large and functionally important class of proteins that lack a fixed
three-dimensional structure. Instead, they adopt a conformational ensemble of states which facilitates their biological function as molecular linkers, springs, and
switches. Due to their conformational flexibility, it can be difficult to study IDPs using typical experimental methods. To overcome this challenge, we use a
high-resolution single-molecule magnetic stretching technique to quantify IDP flexibility. We apply this technique to the giant muscle protein titin, measuring its
elastic response at low forces. We present results demonstrating that titins native elastic response derives from the combined entropic elasticity of its ordered
and disordered domains.
8:36AM A4.00004 Building a Leading Edge: Influence of Gradients on Mobility and Rheology
of Actin Networks , ERIN RERICHA, Vanderbilt Univ The leading edge of a migrating cell contains steep gradients in actin concentration and
actin affiliated proteins. Using microfluidics and photo-uncaging of salt and ATP, we generate controlled gradients of actin concentration as well as the associated
proteins fascin and Arp2/3. Tracers embedded in polymer networks with gradients do not show directed motion, but do have increased mobility compared with
uniform polymer networks of the same concentration. We compare the experimental results to a dissipative dynamics simulation of the experimental conditions.
9:12AM A4.00005 Spectral Decomposition of Entropy Production in Acto-Myosin Gels , ALEXAN-

DRU BACANU, TODD GINGRICH, JUNANG LI, JORDAN HOROWITZ, NIKTA FAKHRI, Massachusetts Institute of Technology Active force generation
at the molecular scale in living systems can result in stochastic non-equilibrium dynamics on mesoscopic scales. A characteristic feature of such non-equilibrium
systems is the emergence of steady-state currents. Constant dissipation of energy is required to maintain these currents. Here, we introduce a non-invasive
technique to probe non-equilibrium dynamics in active gels using single-walled carbon nanotubes (SWNTs). SWNTs are semi-flexible polymers with intrinsic
fluorescence in the near infrared. We see breaking of detailed balance in the phase space spanned by the normal mode amplitudes of SWNT shape fluctuations,
manifested through closed current cycles. These cycles imply a transfer of energy between different length scales. Using the fluctuations of phase space currents,
we extract bounds on the local energy dissipation rate. The spectral decomposition of entropy production allows detailed examination of the spatial structure
and correlations that underlie departures from thermal equilibrium.
9:24AM A4.00006 Fiber plucking: large emergent contractility in stiff biopolymer networks ,
PIERRE RONCERAY, PCTS, Princeton University, CHASE BROEDERSZ, LMU Munich, MARTIN LENZ, Univ Paris-Sud, Orsay The mechanical properties
of the cell depend crucially on the tension of its cytoskeleton. Contractile stresses in this fiber network originate from the forces exerted by active motor proteins.
Importantly, experimentally observed cell-scale stresses are much larger than would be expected from linear elastic transmission of the molecular forces. We
have recently proposed a mechanism for this nonlinear stress amplification, involving extended filament buckling in the network1 . We propose here an alternate
mechanism: when active forces are exerted transversely on a filament, they induce a nonlinear tension in the plucked fiber. The resulting contractile response
in the far-field can overwhelm dramatically the linear stress prediction. Importantly, such a plucking force amplification relies on the surrounding network to be
stiff and only moderately stressed. These conditions compete with those required to observe amplification due to fiber buckling. Fiber networks thus provide
several distinct pathways for living systems to amplify their molecular forces. Their relative importance in biological relevant situations could be assessed using
experimentally testable scaling laws.
1 Ronceray, Broedersz and Lenz, Proc. Nat. Acad. Sci. USA, 113, 11, 28272832 (2016).
9:36AM A4.00007 Broken Detailed Balance of Filament Dynamics in Active Networks . ,

CHRISTOPH F. SCHMIDT, Georg-August-Universitaet Goettingen, JANNES GLADROW, Georg-August-Universitt Gttingen, NIKTA FAKHRI, Massachusetts
Institute of Technology, FRED C. MACKINTOSH, Rice University, CHASE BROEDERSZ, Ludwig-Maximilians-Universitt Munchen Endogenous embedded
semiflexible filaments such as microtubules, or added filaments such as single- walled carbon nanotubes can be used as novel tools to noninvasively track
equilibrium and nonequilibrium fluctuations in biopolymer networks. We analytically calculated shape fluctuations of semi- flexible probe filaments in a viscoelastic
environment, driven out of equilibrium by motor activity. Transverse bending fluctuations of the probe filaments can be decomposed into dynamic normal modes.
We find that these modes no longer evolve independently under non-equilibrium driving. This effective mode coupling results in nonzero circulatory currents in a
conformational phase space, reflecting a violation of detailed balance. We present predictions for the characteristic frequencies associated with these currents and
investigate how the temporal signatures of motor activity determine mode correlations, which we find to be consistent with recent experiments on microtubules
embedded in cytoskeletal networks.
9:48AM A4.00008 Mechanical properties of dynamic microtubule networks1 , MEGAN VALENTINE,

CHARLOTTA LORENZ, BUGRA KAYTANLI, University of California, Santa Barbara The mechanical properties of cytoskeletal networks have been studied
extensively with in vitro microrheology methods to assess the effect of the composition and architecture of a network on its linear viscoelasticity, nonlinear
rheology, and strength. Motor proteins have been shown to modulate mechanical response, introducing sources of athermal noise and network fluidization
through driven filament sliding, while dynamic crosslinkers provide toughening and routes to self-repair. By contrast, the role of dynamic changes in filament
length, which are common in cellular networks, has been largely unexplored. In this study, we demonstrate our ability to create three dimensional networks of
microtubules without use of chemical stabilizers. This results in a space-spanning network of filaments that grow and shrink dynamically as a function of time.
We use this platform to investigate the role of length fluctuations in determining the linear viscoelastic properties of entangled microtubule networks, as well as
the ability of such networks to bear and transmit load. Using a combination of confocal microscopy and microrheology techniques, we find that the interplay
between dynamic structure and mechanics plays an important role in determining the load-bearing performance of the network.
1 NSF DMR-1410985
10:00AM A4.00009 Physical determinants of bipolar mitotic spindle assembly and stability
in fission yeast1 , MEREDITH BETTERTON, ROBERT BLACKWELL, CHRISTOPHER EDELMAIER, OLIVER SWEEZY-SCHINDLER, ADAM
LAMSON, ZACHARY GERGELY, EILEEN OTOOLE, AMMON CRAPO, LOREN HOUGH, J. RICHARD MCINTOSH, MATTHEW GLASER, Univ of Colorado
- Boulder Mitotic spindles use an elegant bipolar architecture to segregate duplicated chromosomes with high fidelity. Bipolar spindles form from a monopolar
initial condition; this is the most fundamental construction problem that the spindle must solve. Microtubules, motors, and crosslinkers are important for
bipolarity, but the mechanisms necessary and sufficient for spindle assembly remain unknown. Here we describe a physical model that exhibits de novo bipolar
spindle formation. We began with previously published data on fission-yeast spindle-pole-body size and microtubule number, kinesin-5 motors, kinesin-14 motors,
and passive crosslinkers. Our model results agree quantitatively with our experiments in fission yeast, thereby establishing a minimal system with which to
interrogate collective self assembly. By varying features of our model, we identify a set of functions essential for the generation and stability of spindle bipolarity.
When kinesin-5 motors are present, their bidirectionality is essential, but spindles can form in the presence of passive crosslinkers alone. We also identify
characteristic failed states of spindle assembly, which are avoided by creation and maintenance of antiparallel microtubule overlaps.
1 DMR-0847685, DMR-1551095, DMR-1420736, K25GM110486, R01GM104976, R01GM033787
10:12AM A4.00010 Molecular crowding at microtubule plus-ends acts as a physical barrier

to microtubule sliding for the organization of stable anti-parallel overlaps by PRC1 and Kif4A
, SITARA WIJERATNE, RADHIKA SUBRAMANIAN, Harvard Medical School The relative sliding of microtubules by motor proteins is important for the
organization of specialized cellular microtubule networks. In cells, sliding filaments are likely to encounter crowded regions of microtubules, such as the plus-ends,
which are densely occupied by motor and non-motor proteins. How molecular crowding impacts microtubule sliding is not well understood. Here, we reconstitute
the collective activities of the non-motor protein PRC1 and the motor protein Kif4A on anti-parallel microtubules to address this question. We find that the
accumulation of PRC1 and Kif4A at microtubule-plus ends (end-tags) can act as a physical barrier to Kif4A-mediated microtubule sliding. This enables the
formation of stable microtubule overlaps that persist even after the deactivation of the motor protein. Our data suggest that while end-tags stabilize anti-parallel
overlaps by inhibiting relative sliding, they permit the remodeling of the microtubule bundles by external forces, as may be required for the reorganization of
microtubule networks during dynamic cellular processes.
10:24AM A4.00011 Motor protein-induced length regulation of microtubule anti-parallel over-
laps , HUI-SHUN KUAN, MEREDITH BETTERTON, University of Colorado at Boulder Motor proteins moving on microtubule overlaps play an important
role during cell division. The central mitotic spindle remains stable in size during anaphase due to overlap length regulation. The mechanisms by which
microtubule antiparallel overlaps are regulated in length are still poorly understood. We studied length regulation system inspired by experiments on the motion
of kinesin-4 motors on antiparallel microtubule overlaps. Overall motor binding is key for controlling the length. We compare our results to kinetic Monte Carlo
simulations and show how the steady state length depends on bulk motor concentration and the origin of the critical concentration.

Session A5 DBIO: Tracking, Localization and Inference: Methods and Applications 264 - Steve
Presse, IUPUI
8:00AM A5.00001 Leveraging Time Series Analysis and Machine Learning to Quantify Intra
and Inter Trajectory Heterogeneity in Particle Tracking Experiments1 , CHRISTOPHER CALDERON, Ursa
Analytics, Inc. Microscopy hardware is now capable of producing high accuracy position vs. time data characterizing fluorescently tagged molecules in live
cells. However, analytical methods for efficiently quantifying molecular motion parameters from the raw 3D (or 2D) single particle tracking (SPT) data are
underdeveloped. Downstream trajectory analysis methods have only begun to efficiently and reliably harness the wealth of statistical kinetic information buried
in SPT time series. The lack of analytical methods is due in part to the numerous challenges facing the translation the noisy position measurement information
encoded in image stacks into unambiguous and readily interpretable biophysical information quantities (e.g., instantaneous effective diffusivity, forces, molecular
friction, etc.). Some of these challenges are caused by: the inherently stochastic (and often nonlinear) nature of the dynamics of molecules in live cells, the
highly crowded and heterogeneous time changing micro-environment of live cells influencing the dynamics of tagged molecules, and artifacts induced by the
measurement device (e.g.localization error and motion blur). This talk will demonstrate how the merging of ideas from high frequency financial time series
analysis, machine learning, and nonparametric Bayesian statistics can address these challenges, overcome limitations inherent in classic SPT methods, and
provide insight into various single particle tracking experiments. We will describe and illustrate the new SPT trajectory analysis methods and discuss how the
methods can be used to more reliably estimate data-driven and physically interpretable models.
1 Internal RD funds provided by Ursa Analytics, Inc.
8:36AM A5.00002 Single molecule analysis of B cell receptor motion during signaling activation
, IVAN REY SUAREZ, Univ of Maryland-College Park, PETER KOO, Harvard University, SHU ZHOU, BRITTANY WHEATLEY, WENXIA SONG, Univ
of Maryland-College Park, SIMON MOCHRIE, Yale University, ARPITA UPADHYAYA, Univ of Maryland-College Park B cells are an essential part of the
adaptive immune system. They patrol the body for signs of infection in the form of antigen on the surface of antigen presenting cells. B cell receptor (BCR)
binding to antigen induces a signaling cascade that leads to B cell activation and spreading. During activation, BCR form signaling microclusters that later
coalesce as the cell contracts. We have studied the dynamics of BCRs on activated murine primary B cells using single particle tracking. The tracks are
analyzed using perturbation expectation-maximization (pEM), a systems-level analysis, which allows identification of different short-time diffusive states from
single molecule tracks. We identified four dominant diffusive states, two of which correspond to BCRs interacting with signaling molecules. For wild-type cells,
the number of BCR in signaling states increases as the cell spreads and then decreases during cell contraction. In contrast, cells lacking the actin regulatory
protein, N-WASP, are unable to contract and BCRs remain in the signaling states for longer times. These observations indicate that actin cytoskeleton dynamics
modulate BCR diffusion and clustering. Our results provide novel information regarding the timescale of interaction between BCR and signaling molecules.
8:48AM A5.00003 3D Tracking of individual growth factor receptors on polarized cells , JAMES
WERNER, DOMINIK STICH, Los Alamos Natl Lab, CEDRIC CLEYRAT, University of New Mexico, MARY PHIPPS, Los Alamos Natl Lab, ANGELA
WADINGER-NESS, BRIDGET WILSON, University of New Mexico We have been developing methods for following 3D motion of selected biomolecu-
lar species throughout mammalian cells. Our approach exploits a custom designed confocal microscope that uses a unique spatial filter geometry and active
feedback 200 times/second to follow fast 3D motion. By exploiting new non-blinking quantum dots as fluorescence labels, individual molecular trajectories can
be observed for several minutes. We also will discuss recent instrument upgrades, including the ability to perform spinning disk fluorescence microscopy on the
whole mammalian cell performed simultaneously with 3D molecular tracking experiments. These instrument upgrades were used to quantify 3D heterogeneous
transport of individual growth factor receptors (EGFR) on live human renal cortical epithelial cells.
9:00AM A5.00004 Single molecule transcription factor dynamics in the syncytial Drosophila
embryo , XAVIER DARZACQ, Genetics, Genomics and Development, MCB, UC Berkeley During early development in the Drosophila embryo, cell fates
are determined over the course of just 2 hours with exquisite spatio-temoral precision. One of the key regulators of this process is the transcription factor Bicoid
which forms a concentration gradient across the long axis of the embryo. Although Bicoids primary role is activation at the anterior, where concentrations are
highest, it is also known to play a role in the posterior where there are only 100s of molecules per nucleus. Understanding how Bicoid can find its target at such
low concentrations has remained intractable, largely due to the inability to perform single molecule imaging in the context of the developing embryo. Here we
use lattice light sheet microscopy to overcome the technical barriers of sample thickness and auto-fluorescence to characterize the single molecule dynamics of
Bicoid. We find that off-rates do not vary across the embryo and that instead the on-rates are modulated through the formation of clusters that enrich local
concentration. This data is contrary to the current concentration dependent model of Bicoid function since local concentration within the nucleus is now a
regulated parameter and suggests a previously unknown mechanism for regulation at extremely low concentrations.
9:36AM A5.00005 Transmembrane protein CD93 diffuses by a continuous time random walk.1
, MARIA GOIKO, JOHN DE BRUYN, BRYAN HEIT, The University of Western Ontario Molecular motion within the cell membrane is a poorly-defined
process. In this study, we characterized the diffusion of the transmembrane protein CD93. By careful analysis of the dependence of the ensemble-averaged mean
squared displacement (EA-MSD, r2 ) on time t and the ensemble-averaged, time-averaged MSD (EA-TAMSD, 2 ) on lag time and total measurement time
T , we showed that the motion of CD93 is well-described by a continuous-time random walk (CTRW). CD93 tracks were acquired using single particle tracking.
The tracks were classified as confined or free, and the behavior of the MSD analyzed. EA-MSDs of both populations grew non-linearly with t, indicative of
anomalous diffusion. Their EA-TAMSDs were found to depend on both and T , indicating non-ergodicity. Free molecules had r2 t and 2 ( /T 1 ),
with 0.5, consistent with a CTRW. Mean maximal excursion analysis supported this result. Confined CD93 had r2 t0 and 2 ( /T ) , with 0.3,
consistent with a confined CTRW. CTRWs are described by a series of random jumps interspersed with power-law distributed waiting times, and may arise due
to the interactions of CD93 with the endocytic machinery.
1 NSERC
9:48AM A5.00006 Analyzing Single Molecule Measurements With Bayesian Non-Parametric
Methods , IOANNIS SGOURALIS, STEVE PRESSE, Arizona State University Single molecule measurements are commonly modeled and analyzed
by means of Bayesian statistics. Despite their popularity, the traditional Bayesian methods can lead to overfitting mainly because they require the number of
different states the molecule attains to be pre-specified and fixed. In the talk, I will present methods that lift this requirement and thus that avoid overfitting.
These methods utilize novel concepts from Bayesian non-parametric statistics and allow full posterior inference without assuming a pre-specified or fixed number
of molecular states. This characteristic makes them ideal for the analysis of biophysical data, especially as alternatives to the existing methods which are based
on model selection and information criteria.
10:00AM A5.00007 Determination of in vivo regulation kinetics of small non-coding RNA in

bacteria , JINGYI FEI, University of Chicago Small RNAs (sRNAs) play important roles in regulating gene expression through a variety of mechanisms.
As one of the most common strategies, sRNA induced target messenger RNA (mRNA) includes two major steps: target search by base-pairing interactions
with the and downstream execution by modulating translation or the stability of the mRNA. Here we describe a new imaging and analysis platform based on
super-resolution fluorescence microscopy, which enabled the first in vivo kinetic measurement of sRNA-mediated gene regulation. Specifically, this platform was
used to investigate a sugar-phosphate stress-induced bacterial sRNA that induces the degradation of target mRNAs. The data reveal that the sRNA binds to
a primary target mRNA in a reversible and dynamic fashion, and that formation of the sRNA-mRNA complexes is the rate-limiting step, dictating the overall
efficiency of regulation in vivo; whereas the downstream co-degradation of sRNA-mRNA complex can kinetically compete with the fast complex disassembly.
Examination of a secondary target of this sRNA indicated that differences in the target search kinetics contribute to setting the regulation priority among
different target mRNAs. This super-resolution imaging and analysis approach provides a conceptual framework that can be generalized to other sRNA systems
and other target search processes.
10:36AM A5.00008 The effect of propofol on plasma membrane ultrastructure in the intact
cells. , WEIXIANG JIN, ARND PRALLE, Dept. of Physics, University at Buffalo, SUNY The mechanism of general anesthesia is still unknown. One drug
used for human anesthesia, propofol, has been shown to interact with some ligand gated ion-channels, but also easily dissolves in the lipid bilayer and alters
fluidity. Which mechanism dominates or even how anesthesia arises are unclear. We study the influence of propofol on plasma membrane (PM) ultrastructure
in intact cells. In the PM, transient submicroscopic nanodomains form by interactions between lipid-acyl-chains or lipid head groups, stabilized by cholesterol.
In addition, membrane cytoskeleton further regulates the nanodomains, which then regulate signaling. We study transient propofol effects on these domains
from low to clinically relevant propofol concentrations by analyzing diffusion of GFP-tagged outer leaflet/inner leaflet membrane proteins. Using bimFCS we
measure diffusion on multiple length scales simultaneously. We observe that at low propofol concentrations, the nanodomains trap GPI-mGFP less, consistent
with studies showing that propofol decreases the phase transition temperature of membrane derived vesicles. Interestingly, at clinical relevant concentrations of
propofol, the nanodomains trap GPI-mGFP more strongly. This is only observed at 37C. By inhibiting myosin activity or actin filaments (de-)polymerization,
we find that the activity of actin filaments further alters the behavior of cholesterol nanodomains due to propofol. We compare the effect of propofol and its
analog confirming specificity.

Session A6 DBIO GSNP: Self-organization in Bacteria Colonies and Suspensions 265 - Hugues
Chate, CEA-Saclav, France and Beijing Computational Research Center
8:00AM A6.00001 Topological defects and collective dynamics in colonies of filamentous bac-
teria , HEPENG ZHANG, Shanghai Jiao Tong University Active liquid crystals are non-equilibrium fluids consisting of self-propelled elongated units.
These systems are driven at the scale of individual nematogen and exhibit novel defect dynamics. Here, I will report experimental data of topological defects
and collective dynamics in colonies of filamentous bacteria. Our experiments show that elongated cells form an active nematic phase characterized by dynamic
creation and annihilation of topological defects. Spatial correlations of orientation and velocity fields are measured at various defects densities. Results show
that the motile defects not only dictate the global structure of the director field, but also act as local sources of motion.
8:36AM A6.00002 Quantifying Spatiotemporal Patterns in the Expansion of Twitching Bac-

terial Colonies , ERIN SHELTON, University of Guelph, LORI BURROWS, McMaster University, JOHN DUTCHER, University of Guelph Type
IV pili (T4P) are very thin (5-8 nm diameter) protein filaments that can be extended and retracted by certain classes of Gram-negative bacteria including
P. aeruginosa [1]. These bacteria use T4P to move across viscous interfaces, referred to as twitching motility. Twitching can occur for isolated cells or in
a collective manner [2]. The advancing front of the colony has finger-like protrusions consisting of aligned bacteria with between 5 to 30 cells across each
finger. Although the average motion of the cells is radially outward, cells within rafts often reverse direction. Using a custom-built, temperature and humidity
controlled environmental chamber, we have studied the motion of fingers at high spatial and temporal resolution. We have developed a bacterial segmentation
and tracking technique to identify the trajectories of individual bacteria within the densely packed fingers, and we have used this technique to characterize the
distance, displacement, orientation and direction reversals of the bacteria in the fingers. [1] Burrows, L.L. (2012) Annu. Rev. Microbiol. 66: 493520. [2]
Semmler, A.B., Whitchurch, C.B., Mattick, J.S. (1999) Microbiology 145: 2863-2873.
8:48AM A6.00003 Fingering instabilities in bacterial community phototaxis , RITWIKA VPS, University
of California, Merced, ROSANNA MAN WAH CHAU, Insitute of Medical Biology, Singapore; Stanford University, California, KERWYN CASEY HUANG,
Stanford University, California, AJAY GOPINATHAN, University of California, Merced Synechocystis sp PCC 6803 is a phototactic cyanobacterium that
moves directionally in response to a light source. During phototaxis, these bacterial communities show emergent spatial organisation resulting in the formation
of finger-like projections at the propagating front. In this study, we propose an analytical model that elucidates the underlying physical mechanisms which give
rise to these spatial patterns. We describe the migrating front during phototaxis as a one-dimensional curve by considering the effects of phototactic bias,
diffusion and surface tension. By considering the propagating front as composed of perturbations to a flat solution and using linear stability analysis, we predict
a critical bias above which the finger-like projections appear as instabilities. We also predict the wavelengths of the fastest growing mode and the critical mode
above which the instabilities disappear. We validate our predictions through comparisons to experimental data obtained by analysing images of phototaxis in
Synechocystis communities. Our model also predicts the observed loss of instabilities in taxd1 mutants (cells with inactive TaxD1, an important photoreceptor
in finger formation), by considering diffusion in mutually perpendicular directions and a lower, negative bias.
9:00AM A6.00004 Multiscale Characterization of Bacterial Swarming Illuminates Principles
Governing Directed Surface Motility , BEN STRICKLAND, KENTARO HOEGER, TRISTAN URSELL, University of Oregon In many
systems, individual characteristics interact, leading to the spontaneous emergence of order and complexity. In biological settings like microbes, such collective
behaviors can imbue a variety of benefits to constituent individuals, including increased spatial range, improved access to nutrients, and enhanced resistance
to antibiotic threats. To untangle the biophysical underpinnings of collective motility, we use passive tracers and a curated genetic library of Bacillus subtilis,
including motile, non-motile, biofilm-deficient, and non-chemotactic mutants. We characterize and connect individual behavior on the microscopic scale to
macroscopic colony morphology and motility of dendritic swarming. We analyze the persistence and dynamics of coordinated movement on length scales up
to 4 orders of magnitude larger than that of individual cells, revealing rapid and directed responses of microbial groups to external stimuli, such as avoidance
dynamics across chemical gradients. Our observations uncover the biophysical interplay between individual motility, surface wetness, phenotypic diversity, and
external physical forces that robustly precipitate coordinated group behavior in microbes, and suggest general principles that govern the transition from individual
to group behavior.
9:12AM A6.00005 Motility-induced bacterial pattern formation in multi-species bacterial

colonies , AGNESE CURATOLO1 , Universite Paris Diderot, YONGFENG ZHAO2 , NAN ZHOU3 , University of Hong Kong, ADRIAN DAERR, Uni-
versite Paris Diderot, JIANGDONG HUANG, University of Hong Kong, University of Hong Kong Shenzhen, Shenzhen Institutes of Advanced Technology,
JULIEN TAILLEUR, Universite Paris Diderot The ability to form patterns is a feature shared by a large variety of systems: from hydrodynamics (e.g.
thermal convection) to biological processes (e.g. morphogenesis), the emergence of repeated ordered structures can have very complicated and different origins.
Sometimes, however, simple and general underlying principles can be found. In this talk I will present a generic mechanism by which two types of bacteria can
migrate and self-organize spatially, using a mutual control of their motilities. Depending on whether each species enhances or lowers the motility of the other
species, initially mixed colonies grow in a variety of patterns leading to co-localization or demixing of the two species. The rich phenomenology described by
our model and the robustness of the underlying pattern-formation mechanism suggests that it could be generically encountered in Nature. Moreover, it could
also be used to promote the mixing or demixing of active particles in a controlled way.
1 These authors contributed equally

9:24AM A6.00006 Collective Motion in Bacterial Populations with Mixed Phenotypic

Behaviors1 , KENTARO HOEGER, BEN STRICKLAND, DANIEL SHOUP, TRISTAN URSELL, Univ of Oregon The motion of large, densely packed
groups of organisms is often qualitatively distinct from the motion of individuals, yet hinges on individual properties and behaviors. Collective motion of bacteria
depends strongly on the phenotypic behaviors of individual cells, the physical interactions between cells, and the geometry of their environment, often with
multiple phenotypes coexisting in a population. Thus, to characterize how these selectively important interactions affect group traits, such as cell dispersal,
spatial segregation of phenotypes, and material transport in groups, we use a library of Bacillus subtilis mutants that modulate chemotaxis, motility, and biofilm
formation. By mixing phenotypes and observing bacterial behaviors and motion at single cell resolution, we probe collective motion as a function of phenotypic
mixture and environmental geometry. Our work demonstrates that collective microbial motion exhibits a transition, from turbulence to semiballistic burrowing,
as phenotypic composition varies. This work illuminates the role that individual cell behaviors play in the emergence of collective motion, and may signal
qualitatively distinct regimes of material transport in bacterial populations.
1 University of Oregon
9:36AM A6.00007 Effect of added surfactant on bacterial swarming , JORDAN BELL, JAY TANG, Brown
University In a matter of hours, a microliter droplet of bacteria can grow into a swarming colony that spreads over several square centimeters of an agar
gel surface. A bacterial swarm is an active fluid whose advance is aided by a rapid increase in total cell number and flagellated motion, but limited by
water availability and surface tension. Here we report two experiments designed to observe the influence of added surfactant on the swarming dynamics of
Pseudomonas aeruginosa on the gel surface. 1. When the agar was infused with surfactant, we found notable enhancement in swarming. 2. When a microliter
drop of surfactant was deposited at a distance away from a growing swarm front, we noted accelerated advance of the swarm front towards the surfactant spot.
Both observations contradict a recent model (Fauvart et al., Soft Matter, 2012), relying on Marangoni flow to explain the swarm motility. We propose that a
significant decrease in surface tension caused by the added surfactants suffices to facilitate swarming, rather than the surface tension gradients responsible for
Marangoni flow.
9:48AM A6.00008 Hydrodynamic Hunters1 , HOSSEIN JASHNSAZ, Indiana University - Purdue University Indianapolis (IUPUI),
MOHAMMED AL JUBOORI, Biomedical Eng., IUPUI, COREY WEISTUCH, Stony Brook Univ., , NICHOLAS MILLER, Biomedical Eng., IUPUI, TYLER
NGUYEN, Indiana Univ. School of Medicine, VIKTORIA MEYERHOFF, BRYAN MCCOY, STEPHANIE PERKINS, ROSS WALLGREN, BRUCE RAY,
KONSTANTINOS TSEKOURAS, GREGORY ANDERSON, STEVE PRESSE, IUPUI In order to pinpoint the location of mobile bacterial prey from diffuse
chemical cues in 3D, bacterial predators would need to be exquisitely sensitive to those cues. In addition, bacterial predators would need to forecast their
mobile preys future position on the basis of previously detected chemical signals. While not implausible, this is a difficult search problem for a bacterium.
Here we identify a novel, hydrodynamic, mechanism by which the model predator bacterium, Bdellovibrio bacteriovorus (BV), locates its prey bacteria. We
demonstrate that BV strongly interacts with its own, self-generated, hydrodynamic flow field, reducing the dimensionality of the predators search space. This
work illustrate how bacteria may use hydrodynamics to resolve a difficult search problem and provide a starting point to investigate hydrodynamic effects on
bacterial interactions that go beyond the chemical sensing paradigm.
1 S.P. acknowledges NSF (MCB 1412259). G.A. acknowledges NIH (1R03AR068724-01). H.J. acknowledges GSIRF from IUPUI.
10:00AM A6.00009 Phase separation dynamics explains Myxococcus xanthus aggregation ,

GUANNAN LIU, Princeton University , FATMAGUL BAHAR, ADAM PATCH, Syracuse University, SHASHI THUTUPALLI, NCBS, Bangalore, DAVID YL-
LANES, ROY WELCH, M. CRISTINA MARCHETTI, Syracuse University, JOSHUA SHAEVITZ, Princeton University The soil-dwelling bacteria Myxococcus
xanthus exhibits a wide range of self-organizing social behaviors during its developmental cycle. When nutrients are scarce, M. xanthus cells aggregate into
multicellular structures and eventually form massive clusters called fruiting bodies, where cells sporulate as a self-preservation mechanism. In light of recent
advancements in active matter theory, we identify the aggregation process of M. xanthus as a spinodal decomposition phase separation. We show that without
long-range communication, local mechanical interactions are sufficient to drive the system out of equilibrium. M. xanthus cells actively modulate their gliding
motility and reversal rate to cross a boundary in the Peclet Number-density phase plane to achieve phase separation.
10:12AM A6.00010 Weak synchronization and large-scale collective oscillation in dense bac-
terial suspensions1 , YILIN WU, The Chinese University of Hong Kong Collective oscillatory behavior is ubiquitous in nature and it plays a
vital role in many biological processes. Collective oscillations in biological multicellular systems often arise from coupling mediated by diffusive chemicals, by
electrochemical mechanisms, or by biomechanical interaction between cells and their physical environment. In these examples, the phase of some oscillatory
intracellular degree of freedom is synchronized. Here, in contrast, we discovered a unique weak synchronization mechanism that does not require long-range
coupling, nor even inherent oscillation of individual cells: We found that millions of motile cells in dense bacterial suspensions can self-organize into highly
robust collective oscillatory motion, while individuals move in an erratic manner. Over large spatial scales we found that the phase of the oscillations is in fact
organized into a centimeter scale traveling wave. We present a model of noisy self-propelled particles with strictly local interactions that accounts faithfully for
our observations. These findings expand our knowledge of biological self-organization and reveal a new type of long-range order in active matter systems. The
mechanism of collective oscillation uncovered here may inspire new strategies to control the self-organization of active matter and swarming robots.
1 Thiswork is supported by funding from CUHK Direct research grants (4053019, 4053079, 4053130), the Research Grants Council of HKSAR (RGC
Ref. No. CUHK 409713), and from the National Natural Science Foundation of China (NSFC 21473152).
10:48AM A6.00011 Killing mediated spatial structure in V. Cholerae biofilms , DAVID YANNI, Georgia
Inst of Tech Most bacteria live in biofilms, which are implicated in 60 80% of microbial infections in the body. The spatial structure of a biofilm confers
advantages to its member-cells, such as antibiotic resistance, and is strongly affected by competition between strains and taxa. However, A complete picture
of how competition affects the self-organized structure of these complex, far-from-equilibrium systems, is yet to emerge. To that end, we investigate phase
separation dynamics driven by T6SS-facilitated bacterial warfare in a system composed of two strains of mutually antagonistic V. cholerae. T6SS is a contact
mediated killing mechanism present in 25% of all gram negative bacteria, and has been shown by recent work to play a major role in the spatial assortment of
biofilms. T6SS events induce lysis, causing variations in local mechanical pressure, and acting as thermalizing events. We study cells immobilized in biofilms at
the air-solid interface, so our experimental system represents a different type active matter, wherein activity is due to cell death and reproduction, not mobility.
Here, we show how that activity imposes a constraint of minimal curvature on strain-strain interfaces; an effective Laplace pressure is characterized which
governs interfacial dynamics.

Session A7 DCOMP DMP-DCMP DBIO-DCP: Computational Physics at the Petascale and
Beyond I 266 - Jack Wells, Oak Ridge National Laboratory
8:00AM A7.00001 ALCF Data Science Program: Productive Data-centric Supercomputing1
, NICHOLS ROMERO, VENKATRAM VISHWANATH, Argonne National Laboratory The ALCF Data Science Program (ADSP) is targeted at
big data science problems that require leadership computing resources. The goal of the program is to explore and improve a variety of computa-
tional methods that will enable data-driven discoveries across all scientific disciplines. The projects will focus on data science techniques covering a
wide area of discovery including but not limited to uncertainty quantification, statistics, machine learning, deep learning, databases, pattern recogni-
tion, image processing, graph analytics, data mining, real-time data analysis, and complex and interactive workflows. Project teams will be among
the first to access Theta, ALCFs forthcoming 8.5 petaflops Intel/Cray system. The program will transition to the 200 petaflop/s Aurora super-
computing system when it becomes available. In 2016, four projects have been selected to kick off the ADSP. The selected projects span exper-
imental and computational sciences and range from modeling the brain to discovering new materials for solar-powered windows to simulating colli-
sion events at the Large Hadron Collider (LHC). The program will have a regular call for proposals with the next call expected in Spring 2017.
http://www.alcf.anl.gov/alcf-data-science-program
1 This research used resources of the ALCF, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357.
8:12AM A7.00002 BEAM: An HPC Pipeline for Nanoscale Materials Analysis and Neutron
Data Modeling , ERIC LINGERFELT, EIRIK ENDEVE, YAWEI HUI, CHRIS SMITH, SUHAS SOMNATH, NATHAN GRODOWITZ, JOSE BOR-
REGUERO, Oak Ridge National Laboratory, FENG BAO, University of Tennessee at Chattanooga, JENNIFER NIEDZIELA, DIPANSHU BANSAL, Oak Ridge
National Laboratory, OLIVIER DELAIRE, Duke University, RICHARD ARCHIBALD, ALEX BELIANINOV, MALLIKARJUN SHANKAR, STEPHEN JESSE,
Oak Ridge National Laboratory The Bellerophon Environment for Analysis of Materials (BEAM) enables scientists at ORNLs Center for Nanophase Materials
Sciences and Spallation Neutron Source to leverage the computational power of ORNLs Compute And Data Environment for Science (CADES) and the Oak
Ridge Leadership Computing Facility (OLCF) to perform near real-time scalable analysis and modeling. At the core of this computational workflow system
is a web and data server located at CADES that enables multiple, concurrent users to securely upload and manage data, execute materials science analysis
and modeling workflows, and interactively explore results. BEAMs data management capabilities utilize a petabyte-scale file system and enable users to easily
manipulate remote directories and uploaded data. The framework facilitates user workflow needs by enabling integration of advanced data analysis algorithms
and push-button execution of dynamically generated HPC workflows employing these algorithms. We will present features of the system which include HPC
analysis of SPM and STEM data and automated workflows for the optimization of inelastic and quasi-elastic neutron scattering data.
8:24AM A7.00003 Extending Strong Scaling of Quantum Monte Carlo to the Exascale , LUKE
SHULENBURGER1 , ANDREW BACZEWSKI, Sandia National Laboratories, YE LUO, NICHOLS ROMERO, Argonne National Laboratory, PAUL KENT, Oak
Ridge National Laboratory Quantum Monte Carlo is one of the most accurate and most computationally expensive methods for solving the electronic structure
problem. In spite of its significant computational expense, its massively parallel nature is ideally suited to petascale computers which have enabled a wide range
of applications to relatively large molecular and extended systems. Exascale capabilities have the potential to enable the application of QMC to significantly
larger systems, capturing much of the complexity of real materials such as defects and impurities. However, both memory and computational demands will
require significant changes to current algorithms to realize this possibility. This talk will detail both the causes of the problem and potential solutions.
1 Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corp, a wholly owned subsidiary of Lockheed Martin
Corp, for the US Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
8:36AM A7.00004 Here and now: the intersection of computational science, quantum-
mechanical simulations, and materials science. , NICOLA MARZARI, Theory and Simulation of Materials (THEOS), and
National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL The last 30 years have seen the steady and exhilarating
development of powerful quantum-simulation engines for extended systems, dedicated to the solution of the Kohn-Sham equations of density-functional theory,
often augmented by density-functional perturbation theory, many-body perturbation theory, time-dependent density-functional theory, dynamical mean-field
theory, and quantum Monte Carlo. Their implementation on massively parallel architectures, now leveraging also GPUs and accelerators, has started a massive
effort in the prediction from first principles of many or of complex materials properties, leading the way to the exascale through the combination of HPC (high-
performance computing) and HTC (high-throughput computing). Challenges and opportunities abound: complementing hardware and software investments
and design; developing the materials informatics infrastructure needed to encode knowledge into complex protocols and workflows of calculations; managing
and curating data; resisting the complacency that we have already reached the predictive accuracy needed for materials design, or a robust level of verification
of the different quantum engines. In this talk I will provide an overview of these challenges, with the ultimate prize being the computational understanding,
prediction, and design of properties and performance for novel or complex materials and devices.
9:12AM A7.00005 Parameters Free Computational Characterization of Defects in Transition

Metal Oxides with Diffusion Quantum Monte Carlo1 , JUAN A. SANTANA, University of Puerto Rico at Cayey, JARON
T. KROGEL, PAUL R. KENT, FERNANDO REBOREDO, Oak Ridge National Laboratory Materials based on transition metal oxides (TMOs) are among
the most challenging systems for computational characterization. Reliable and practical computations are possible by directly solving the many-body problem
for TMOs with quantum Monte Carlo (QMC) methods. These methods are very computationally intensive, but recent developments in algorithms and
computational infrastructures have enabled their application to real materials. We will show our efforts on the application of the diffusion quantum Monte Carlo
(DMC) method to study the formation of defects in binary and ternary TMO and heterostructures of TMO. We will also outline current limitations in hardware
and algorithms.
1 This work is supported by the Materials Sciences & Engineering Division of the Office of Basic Energy Sciences, U.S. Department of Energy (DOE).
9:24AM A7.00006 High-efficiency wavefunction updates for large scale Quantum Monte Carlo
, PAUL KENT, Oak Ridge National Laboratory, Oak Ridge, TN, TYLER MCDANIEL, University of Tennessee, Knoxville, TN, YING WAI LI, ED DAZEVEDO,
Oak Ridge National Laboratory, Oak Ridge, TN Within ab intio Quantum Monte Carlo (QMC) simulations, the leading numerical cost for large systems is
the computation of the values of the Slater determinants in the trial wavefunctions. The evaluation of each Monte Carlo move requires finding the determinant
of a dense matrix, which is traditionally iteratively evaluated using a rank-1 Sherman-Morrison updating scheme to avoid repeated explicit calculation of the
inverse. For calculations with thousands of electrons, this operation dominates the execution profile. We propose a novel rank-k delayed update scheme. This
strategy enables probability evaluation for multiple successive Monte Carlo moves, with application of accepted moves to the matrices delayed until after a
predetermined number of moves, k. Accepted events grouped in this manner are then applied to the matrices en bloc with enhanced arithmetic intensity and
computational efficiency. This procedure does not change the underlying Monte Carlo sampling or the sampling efficiency. For large systems and algorithms
such as diffusion Monte Carlo where the acceptance ratio is high, order of magnitude speedups can be obtained on both multi-core CPU and on GPUs, making
this algorithm highly advantageous for current petascale and future exascale computations.
9:36AM A7.00007 OWL: A scalable Monte Carlo simulation suite for finite-temperature study
of materials1 , YING WAI LI, SIMUCK F. YUK, VALENTINO R. COOPER, MARKUS EISENBACH, KHORGOLKHUU ODBADRAKH, Oak Ridge
National Laboratory The OWL suite is a simulation package for performing large-scale Monte Carlo simulations. Its object-oriented, modular design enables
it to interface with various external packages for energy evaluations. It is therefore applicable to study the finite-temperature properties for a wide range of
systems: from simple classical spin models to materials where the energy is evaluated by ab initio methods. This scheme not only allows for the study of
thermodynamic properties based on first-principles statistical mechanics, it also provides a means for massive, multi-level parallelism to fully exploit the capacity
of modern heterogeneous computer architectures. We will demonstrate how improved strong and weak scaling is achieved by employing novel, parallel and
scalable Monte Carlo algorithms, as well as the applications of OWL to a few selected frontier materials research problems.
1 This research was supported by the Office of Science of the Department of Energy under contract DE-AC05-00OR22725.
9:48AM A7.00008 Real-time electron dynamics for massively parallel excited-state simulations
, XAVIER ANDRADE, Lawrence Livermore National Laboratory, Livermore, CA The simulation of the real-time dynamics of electrons, based on time dependent
density functional theory (TDDFT), is a powerful approach to study electronic excited states in molecular and crystalline systems. What makes the method
attractive is its flexibility to simulate different kinds of phenomena beyond the linear-response regime, including strongly-perturbed electronic systems and non-
adiabatic electron-ion dynamics. Electron-dynamics simulations are also attractive from a computational point of view. They can run efficiently on massively
parallel architectures due to the low communication requirements. Our implementations of electron dynamics, based on the codes Octopus (real-space) and
Qball (plane-waves), allow us to simulate systems composed of thousands of atoms and to obtain good parallel scaling up to 1.6 million processor cores. Due
to the versatility of real-time electron dynamics and its parallel performance, we expect it to become the method of choice to apply the capabilities of exascale
supercomputers for the simulation of electronic excited states.
10:00AM A7.00009 Massively Parallel Real-Time TDDFT Simulations of Electronic Stopping

Processes , DILLON YOST, University of North Carolina at Chapel Hill, CHENG-WEI LEE, University of Illinois at Urbana-Champaign, ERIK DRAEGER,
ALFREDO CORREA, Lawrence Livermore National Laboratory, ANDRE SCHLEIFE, University of Illinois at Urbana-Champaign, YOSUKE KANAI, University
of North Carolina at Chapel Hill Electronic stopping describes transfer of kinetic energy from fast-moving charged particles to electrons, producing massive
electronic excitations in condensed matter. Understanding this phenomenon for ion irradiation has implications in modern technologies, ranging from nuclear
reactors, to semiconductor devices for aerospace missions, to proton-based cancer therapy. Recent advances in high-performance computing allow us to achieve
an accurate parameter-free description of these phenomena through numerical simulations. Here we discuss results from our recently-developed large-scale
real-time TDDFT implementation for electronic stopping processes in important example materials such as metals, semiconductors, liquid water, and DNA. We
will illustrate important insight into the physics underlying electronic stopping and we discuss current limitations of our approach both regarding physical and
numerical approximations. This work is supported by the DOE through the INCITE awards and by the NSF. Part of this work was performed under the auspices
of U.S. DOE by LLNL under Contract DE-AC52-07NA27344.
10:12AM A7.00010 Toward Petascale Biologically Plausible Neural Networks , LYLE LONG, Pennsylvania
State Univ This talk will describe an approach to achieving petascale neural networks. Artificial intelligence has been oversold for many decades. Computers
in the beginning could only do about 16,000 operations per second. Computer processing power, however, has been doubling every two years thanks to Moores
law, and growing even faster due to massively parallel architectures. Finally, 60 years after the first AI conference we have computers on the order of the
performance of the human brain (1016 operations per second). The main issues now are algorithms, software, and learning. We have excellent models of
neurons, such as the Hodgkin-Huxley model, but we do not know how the human neurons are wired together. With careful attention to efficient parallel
computing, event-driven programming, table lookups, and memory minimization massive scale simulations can be performed. The code that will be described
was written in C++ and uses the Message Passing Interface (MPI). It uses the full Hodgkin-Huxley neuron model, not a simplified model. It also allows arbitrary
network structures (deep, recurrent, convolutional, all-to-all, etc.). The code is scalable, and has, so far, been tested on up to 2,048 processor cores using 107
neurons and 109 synapses.
10:24AM A7.00011 Machine learning properties of materials and molecules with entropy-
regularized kernels1 , MICHELE CERIOTTI, EPFL - Lausanne, ALBERT BARTK, GBOR CSNYI, University of Cambridge, SANDIP DE, EPFL -
Lausanne Application of machine-learning methods to physics, chemistry and materials science is gaining traction as a strategy to obtain accurate predictions
of the properties of matter at a fraction of the typical cost of quantum mechanical electronic structure calculations. In this endeavor, one can leverage general-
purpose frameworks for supervised-learning. It is however very important that the input data for instance the positions of atoms in a molecule or solid
is processed into a form that reflects all the underlying physical symmetries of the problem, and that possesses the regularity properties that are required by
machine-learning algorithms. Here we introduce a general strategy to build a representation of this kind. We will start from existing approaches to compare
local environments (basically, groups of atoms), and combine them using techniques borrowed from optimal transport theory, discussing the relation between
this idea and additive energy decompositions. We will present a few examples demonstrating the potential of this approach as a tool to predict molecular and
materials properties with an accuracy on par with state-of-the-art electronic structure methods.
1 MARVEL NCCR (Swiss National Science Foundation) and ERC StG HBMAP (European Research Council, G.A. 677013)
10:36AM A7.00012 Improving the network efficiency of the two particle parquet algorithm ,
SAMUEL KELLAR, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA, BIBEK WAGLE, Department of Computer Science,
Louisiana State University, Baton Rouge, LA, KA-MING TAM, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA, HARTMUT
KAISER, Center of Computation and Technology, Louisiana State University, Baton Rouge, LA, JUANA MORENO, MARK JARRELL, Department of Physics
and Astronomy, Louisiana State University, Baton Rouge, LA Strongly correlated systems require large scale simulations. Perturbative methods such as the
two particle self-consistent parquet algorithm require the storage of large rank-three vertex functions. This data is transferred via an all-to-all communication
which is costly since network transfer of data is orders of magnitude slower than floating point operations. The size of the messages compounds the issue by
introducing large overheads. An analysis of the vertices reveals large amounts of noise. This enables significant compression and opportunities for message
coalescing which reduces the network traffic resulting in a significant speedup. These ideas should be broadly applicable to other problems which involve large
scale data transfer.
10:48AM A7.00013 Computational studies of the 2D self-assembly of bacterial microcompart-

ment shell proteins1 , JYOTI MAHALIK, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, KIRSTEN BROWN, Chemistry
Department, Mercer University, XIAOLIN CHENG, UT/ORNL Center for Molecular Biophysics, MIGUEL FUENTES-CABRERA, Center for Nanophase Mate-
rials Sciences, Oak Ridge National Laboratory Bacterial microcomartments (BMCs) are subcellular organelles that exist within wide variety of bacteria and
function like nano-reactors. Among the different types of BMCs known, the carboxysome has been studied the most. The carboxysomes plays an important
role in the transport of metabolites across its outer proteinaceous shell. Plenty of studies have investigated the structure of this shell, yet little is known about
its self-assembly . Understanding the self-assembly process of BMCs shell might allow disrupting their functioning and designing new synthetic nano-reactors.
We have investigated the self-assembly process of a major protein component of the carboxysomes shell using a Monte Carlo technique that employed a
coarse-grained protein model that was calibrated with the all-atomistic potential of mean force. The simulations reveal that this protein self-assembles into
clusters that resemble what were seen experimentally in 2D layers. Further analysis of the simulation results suggests that the 2D self-assembly of carboxysomes
facets is driven by nucleation-growth process, which in turn could play an important role in the hierarchical self-assembly of BMCs shell in general.
1 1. Science Undergraduate Laboratory Internships, ORNL 2. Oak Ridge Leadership Computing Facility, ORNL

Session A8 DCOMP: Electronic Structure Theory 267 - Michael Widom, Carnegie Mellon University
8:00AM A8.00001 First-principles Studies of the Role of Defects and Impurities on the Optical
Properties of Barium Halide Storage Phosphors and Scintillator Materials1 , ANDREW CANNING, BHARAT
MEDASANI, MAURO DEL BEN, EDITH BOURRET, GREGORY BIZARRI, Lawrence Berkeley National Laboratory The Eu doped Ba mixed halide family
BaBrX (X=F,Cl,Br,I) changes from being a widely used X-ray storage phosphor (BaBrF:Eu) to one of the brightest know new gamma ray detector scintillators
(BaBrI:Eu). To help understand these contrasting optical properties and guide in the design of new and improved scintillator detectors, in collaboration with
experimental groups, we have performed first principles theoretical studies of these materials. In particular we have studied their electron and hole trapping
mechanisms associated with dopants, defects and impurities and how they can explain their very different optical properties.
1 Thiswork is supported by the U.S. Department of Energy/NNSA/DNN RD and is carried out at Lawrence Berkeley National Laboratory under
Contract No. AC02-05CH11231
8:12AM A8.00002 Ab Initio study on structural, electronic, magnetic and dielectric properties
of LSNO within Density Functional Perturbation Theory , JOHN PETERSEN, Texas State University, FRIEDHELM
BECHSTEDT, JURGEN FURTHMULLER, Friedrich-Schiller-Universitat, LUISA SCOLFARO, Texas State University LSNO (La2x Srx NiO4 ) is of great
interest due to its colossal dielectric constant (CDC) and rich underlying physics. While being an antiferromagnetic insulator, localized holes are present in the
form of stripes in the Ni-O planes which are commensurate with the inverse of the Sr concentration. The stripes are a manifestation of charge density waves
with period approximately 1/x and spin density waves with period approximately 2/x. Here, the spin ground state is calculated via LSDA + U with the PAW
method implemented in VASP. Crystal structure and the effective Hubbard U parameter are optimized before calculating within the independent particle
approximation. and the full static dielectric constant (including the lattice polarizability) 0 are calculated within Density Functional Perturbation Theory.
8:24AM A8.00003 Semilocal Density Functional with High Accuracy for Molecules and Solids1
, JIANMIN TAO, Temple University, GUOCAI TIAN, Kunming University of Science and Technology, YUXIANG MO, Temple University Kohn-Sham density
functional theory is the most popular electronic structure theory, due to the excellent balance between computational cost and improvable accuracy. Recently,
we have proposed a nonempirical semilocal density functional [1] based on the exchange-correlation hole. The exchange part was essentially derived from the
density matrix expansion, while the correlation part is obtained from a modification of the TPSS correlation in the low-density limit. In this talk, I will present
our extensive assessment of the performance of this functional on molecules and solids. [1] J. Tao and Y. Mo, PRL 117, 073001 (2016).
1 JTacknowledges support from NSF under Grant No. DMR-130513. GT acknowledges support from China Scholarship Council and the National
Natural Science Foundation of China under Grant No. 51264021. YM was supported from NSF under Grant No. CHE 1640584.
8:36AM A8.00004 Improving the accuracy of ground-state correlation energies within a plane-
wave basis set: The electron-hole exchange kernel1 , DARIO ROCCA, ANANT DIXIT, JANOS ANGYAN, University of
Lorraine and CNRS, Nancy (France) A new formalism was recently proposed to improve random phase approximation (RPA) correlation energies by including
approximate exchange effects [1]. Within this framework, by keeping only the electron-hole contributions to the exchange kernel,two approximations can be
obtained: An adiabatic connection analog of the second order screened exchange (AC-SOSEX) and an approximate electron-hole time-dependent Hartree-Fock
(eh-TDHF). Here we show how this formalism is suitable for an efficient implementation within the plane-wave basis set. The response functions involved in
the AC-SOSEX and eh-TDHF equations can indeed be compactly represented by an auxiliary basis set and the explicit calculation of unoccupied states can be
avoided by using density functional perturbation theory techniques [2-3]. As shown by several applications to reaction energies and weakly bound dimers, the
inclusion of the electron-hole kernel significantly improves the accuracy of ground-state correlation energies with respect to RPA and semi-local functionals.
[1] B. Mussard, D. Rocca, G. Jansen, and J. Angyan, J. Chem. Theory Comput. 12, 2191 (2016)
[2] Y. Ping, D. Rocca, and G. Galli, Chem. Soc. Rev. 42, 2437 (2013)
[3] A. Dixit, J. Angyan, and D. Rocca, J. Chem. Phys. 145, 104105 (2016)
1 Work supported by ANR under grant number ANR-15-CE29-0003-01.
8:48AM A8.00005 Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond

the AK131 , RICKARD ARMIENTO, Linkoping Univ - Linkoping The Armiento-Kummel functional from 2013 (AK13) [1] is a non-empirical semi-local
exchange functional on generalized gradient approximation form (GGA) in Kohn-Sham (KS) density functional theory (DFT). Recent works have established that
AK13 gives improved electronic-structure exchange features over other semi-local methods, with a qualitatively improved orbital description and band structure.
For example, the Kohn-Sham band gap is greatly extended, as it is for exact exchange. This talk outlines recent efforts towards new exchange-correlation
functionals based on, and extending, the AK13 design ideas. The aim is to improve the quantitative accuracy, the description of energetics, and to address
other issues found with the original formulation. [1] R. Armiento and S. Kummel, Phys. Rev. Lett. 111, 036402 (2013).
1 Swedish e-Science Research Centre (SeRC)
9:00AM A8.00006 Hybrid functional pseudopotentials , JING YANG, LIANG Z. TAN, ANDREW M. RAPPE, Univ
of Pennsylvania, THE MAKINENI THEORETICAL LABORATORIES TEAM The consistency of exchange-correlation functionals used in pseudopotential
construction and the actual density functional theory calculation can affect the accuracy of geometric parameters and band gaps of chemical species. However,
routine hybrid functional calculations at present use GGA pseudopotentials instead of pseudopotentials constructed from hybrid functional all-electron calculations,
because of the lack of a publicly available hybrid functional pseudopotential generator. The mismatch of exchange-correlation functionals between pseudopotential
and DFT calculations could lead to systematic errors. We have developed a hybrid functional pseudopotential generator, and present here the first rigorous
investigation of pseudopotential density functional consistency for hybrid functionals. We provide benchmarking results of PBE0 pseudopotentials for the
G2 dataset and some simple solids. Our results showed that the accuracy of geometric parameters compared to experiment improves when our new PBE0
pseudopotentials are used for PBE0 calculations. Also, the PBE0 pseudopotential has been implemented in OPIUM (http://opium.sourceforge.net).
9:12AM A8.00007 Fully self-consistent Fermi-orbital self-interaction correction in density-

functional theory1 , ZENGHUI YANG, China Academy of Engineering Physics, MARK PEDERSON, John Hopkins University, JOHN PERDEW,
Temple University Fermi-orbital self-interaction correction(FOSIC) is a new development under the Perdew-Zunger(PZ) SIC framework. It solved the size-
extensitivity problem of the traditional PZSIC implementation with minimal extra cost associated with the localization of orbitals. The originally published
FOSIC algorithm was not self-consistent. This leads to not fully minimized total energy, and can lead to wrong ordering of states in strongly correlated systems.
We developed an algorithm for the fully self-consistent FOSIC calculation and implemented it in the NRLmol code. Thanks to the new numerical algorithm,
the computational cost increase is minimal going from non-self-consistent to fully self-consistent.
1 ZY and JP are supported by the National Science Foundation(Grant No. DMR-1305135). This work was supported in part by N00014-16-1-2464.
9:24AM A8.00008 GW for transition metal oxide perovskites , ZEYNEP ERGONENC, BONGJAE KIM, PEITAO
LIU, GEORG KRESSE, CESARE FRANCHINI, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria
The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely
used approach to determine QP energies is the GW approximation. Although the GW method has been widely applied to many typical semiconductors and
insulators, its applications to more complex compounds such as 4d and 5d (and to a lesser extent 3d) perovskites, have been comparatively rare, and its proper
use is not well established from a technical point of view. In this work, we have applied the GW method to a representative set of transition-metal perovskites
including 3d, 4d and 5d compounds with different electron occupancies, magnetic ordering and structural characteristics. We will discuss the proper procedure
to obtain converged QP energies and accurate bandgaps, and highlight the difference between norm-conserving and ultrasoft potentials in GW calculations.
9:36AM A8.00009 First-principles simulations of doping-dependent mesoscale screening of
adatoms in graphene1 , ARASH MOSTOFI, FABIANO CORSETTI, Departments of Materials and Physics, Imperial College London, DILLON
WONG, Department of Physics, University of California, Berkeley, MICHAEL CROMMIE, Department of Physics, University of California, Berkeley, and
Materials Sciences Division, Lawrence Berkeley National Laboratory, JOHANNES LISCHNER, Department of Materials, Imperial College London Adsorbed
atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this phenomenon
from theory is challenging because of the need to capture both the local chemistry of the adsorbate-substrate interaction and its complex interplay with the
long-range screening response of the substrate. To address this challenge, we have developed a first-principles multi-scale approach that combines linear-scaling
density-functional theory, continuum screening theory and large-scale tight-binding simulations. Focussing on the case of a calcium adatom on graphene, we
draw comparison between the effect of (i) non-linearity, (ii) intraband and interband transitions, and (iii) the exchange-correlation potential, thus providing
insight into the relative importance of these different factors on the screening response. We also determine the charge transfer from the adatom to the graphene
substrate (the key parameter used in continuum screening models), showing it to be significantly larger than previous estimates.
1 AM and FC acknowledge support of the EPSRC under grant EP/J015059/1, and JL under grant EP/N005244/1
9:48AM A8.00010 Investigation into the inadequacy of cRPA in reproducing screening in

strongly correlated systems , QIANG HAN, BISMAYAN CHAKRABARTI, KRISTJAN HAULE, Rutgers Univ The accuracy of the
constrained random phase approximation(cRPA) method is examined in multi-orbital Hubbard models containing all possible on-site density-density interac-
tions.Using DMFT, we show that the effective model constructed using cRPA fails to reproduce the spectral properties of the original full model in a wide
parameter range. By comparing quantities such as the density of states and quasiparticle residues of the full and the effective models, we show that cRPA
systematically overestimates the screening of Hubbard U for DMFT impurity solvers. We instead examine a new method to estimate the true screening in the
system using the local polarization, which is highly successful in reproducing spectra and which also shows that the true screening is far less than that predicted
by RPA. Furthermore, we examine the fully screened interaction W using RPA and our new method and show that the RPA W is overscreened and also misses
the signatures of local screening, which are clearly present in our new method.
10:00AM A8.00011 Adaptive molecular dynamics for long time-scale simulations1 , YUKI SAKAI,
JAMES R. CHELIKOWSKY, University of Texas at Austin We propose an adaptive molecular dynamics method that combines classical and first-principles
Born-Oppenheimer molecular dynamics. In this adaptive method, classical and Born-Oppenheimer dynamics are performed sequentially and alternately. The
parameters of classical model potentials are fitted by using a force-matching method every time after the Born-Oppenheimer molecular dynamics. This method
reduces the heavy computational load of the Born-Oppenheimer dynamics while the update of model potential parameters enable one to incorporate the change
in bond order and coordination number. By using the current method, we can qualitatively reproduce the power spectra of organic molecules obtained with
Born-Oppenheimer molecular dynamics. We also discuss the computational speed up and stability of this method.
1 This work was supported by U.S. DOE under grant No. DE-SC0008877. Computational resources are provided by NERSC.
10:12AM A8.00012 Systematic method to improve first principle calculations of materials

under extreme conditions1 , JUSTIN SMITH, KIERON BURKE, University of California, Irvine We develop an exact method for calculating
the density and free energy of electronic systems at high temperatures that is used in conjunction with existing computational approaches. This method defines
an effective thermal potential (ETP) that is used in an accurate hot temperature solver to get the properties at a colder temperature. In practical calculations,
the ETP must be approximated using thermal DFT at the cold and hot temperature which is then fed into a quantum Monte Carlo calculation at the hot
temperature to yield better results than thermal DFT alone at the colder temperature of interest. In this work we lay out the formalism of the scheme and
provide a proof-of-principle calculation using the asymmetric Hubbard dimer. We show that our method improves the calculations of approximate densities and
maintains the accuracy of the free energy.
1 DGE-1321846
10:24AM A8.00013 Multielectron Effects in High Harmonic Generation: A Time-Dependent

Density Functional Theory Approach , PAUL ABANADOR, FRANCOIS MAUGER, Department of Physics and Astronomy, Louisiana
State University, Baton Rouge, Louisiana 70803, KENNETH LOPATA, Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803,
METTE GAARDE, KENNETH SCHAFER, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 Multielectron
effects are expected to play a prominent role in processes involving the interaction of molecules with strong laser fields, such as high harmonic generation (HHG).
We employ a two-active-orbital model using time-dependent density functional theory (TDDFT) framework for HHG from a diatomic molecule in one-dimension.
We find that incorporating dynamical multielectron effects within TDDFT for this prototypical molecular model can lead to a higher cutoff of the harmonic
plateau compared to what is expected from a single-active-orbital model. This feature in the HHG spectrum is associated to recombination of the ionized
electron wave packet to the orbital with higher ionization potential. We aim to compare the TDDFT results with an extension of our semiclassical model [Phys.
Rev. A 93, 043815 (2016)] to multiple active orbitals in order to investigate the role of multielectron effects in the HHG process.
10:36AM A8.00014 Investigating density functional theory with the density matrix renormal-
ization group1 , THOMAS E. BAKER, STEVEN R. WHITE, Department of Physics & Astronomy, University of California, Irvine, KIERON BURKE,
Department of Chemistry and of Physics, University of California, Irvine Density functional theory (DFT) is an exact, low scaling method for the general
purpose of solving quantum mechanical systems, especially computations used for quantum chemical systems. The difficulty in solving for many exact features
of the theory in three dimensions can be revealed with analog calculations in one dimension [1,2], since the density matrix renormalization group (DMRG)
gives numerically exact answers in one dimension with comparative ease. The current focus has involved constructing proofs of principle for efficient quantum
algorithms. Recent progress will be discussed, including machine learning the universal density functional [3] and constructing optimized basis sets from a DFT
orbital. [1] E.M. Stoudenmire, L.O. Wagner, K. Burke, and S.R. White Phys. Rev. Lett. 109, 056402 (2012) [2] T.E. Baker, E.M. Stoudenmire, L.O. Wagner,
K. Burke, and S.R. White Phys. Rev. B 91, 235141 (2015) [3] L. Li, T.E. Baker, S.R. White, and K. Burke, arxiv:1609.03705
1 This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award #DE-SC008696.
10:48AM A8.00015 Large-scale DFT calculations using multi-site support functions in
CONQUEST1 , AYAKO NAKATA, National Institute for Materials Science, DAVID BOWLER, University College London, TSUYOSHI MIYAZAKI,
National Institute for Materials Science CONQUEST is a linear-scaling (O(N)) DFT code developed jointly by UCL and NIMS. CONQUEST achieves O(N)
by using the locality of density matrices with the density matrix minimization method. Local orbitals which are called support functions are used to express the
density matrices and Kohn-Sham orbitals. Our recent study shows that the code can employ DFT calculations on million-atom systems. We have introduced
multi-site support functions [Phys. Chem. Chem. Phys. 17, 31427 (2015)], which are the linear combinations of pseudo-atomic orbitals from a target atom and
its neighbor atoms. Multi-site support functions correspond to local molecular orbitals so that the number of required support functions can be the minimal. The
linear-combination coefficients are optimized numerically while the initial coefficients are determined by using the localized filter diagonalization method [Phys.
Rev. B 80, 205104 (2009)]. The accuracy and computational efficiency of the present method are demonstrated by investigating the atomic and electronic
properties of hydrated DNA systems containing several thousand atoms. The test calculations of metallic nanoparticles show the applicability of the method to
metallic systems.
1 This work is supported by JSPS Grant-in-Aid for Scientific Research: Grant Number 15H01052

Session A9 DPOLY: Symposium Honoring Ed Kramer - Mechanics and Dynamics 268 - Russell
Composto, University of Pennsylvania
8:00AM A9.00001 Chasing Extreme Polymer Morphologies with Ed , GLENN FREDRICKSON, University of
California, Santa Barbara I was privileged to have a seventeen year friendship and scientific collaboration with Edward J. Kramer that produced 55 papers and
countless student and postdoc co-advisements. This talk will discuss our last project together; an ongoing research program to achieve thermoplastic polymer
materials that are uniquely hard, tough, and elastic, with moduli greater than 100 MPa and elastic recovery greater than 0.9 at strains of 1 or more. The targeted
materials are based on an A(BA)n mikto-arm block copolymer architecture, and alloys of these molecules with A homopolymer. The molecular design of the
miktopolymer was optimized using self-consistent field theory and the materials realized in a polystyrene (A)-polyisoprene (B) system. TEM, SAXS, and tensile
mechanical tests were used to validate the designs and probe microstructure/mechanics relationships. An unexpected discovery was the emergence of a new
structured disordered phase the bricks and mortar phase in which the A domains remain discrete at up to a volume fraction of 0.7. Field-theoretic simulations
have been used to understand the origins of this new fluctuation-stabilized equilibrium phase, which has no precedent in the polymer physics literature.
8:36AM A9.00002 Multi-Scale Structure of Coacervates formed by Oppositely Charged

Polyelectrolytes1 , MICHAEL RUBINSTEIN, University of North Carolina at Chapel Hill We develop a scaling model of coacervates formed
by oppositely charged polyelectrolytes and demonstrate that they self-organize into multi-scale structures. The intramolecular electrostatic interactions in dilute
polyanion or polycation solutions are characterized by the electrostatic blobs with size D and D+ respectively, that repel neighboring blobs on the same
chains with electrostatic energy on the order of thermal energy kT . After mixing, electrostatic intramolecular repulsion of polyelectrolytes with higher charged
density, say polyanions, keeps these polyanions in coacervates aligned into stretched arrays of electrostatic blobs of size D < D+ on length scales smaller
1/4 3/4
than inter-polyanion distance D D+ in a -solvent for uncharged backbones, while their conformations are random walks on larger length scales.
Weaker charged polycations adsorb on stronger charged polyanions forming a screening coat around them analogous in its structure to a semidilute solution of
1/8 9/8
uncharged polymers with correlation length + D D+ and random walk confromations on all length scales. In this coat, the electrostatic attraction of
polycations to polyanions is balanced by the short-range repulsion between sections of polycations. This attraction slowly decreases in strength with increasing
distance from a polyanion due to screening by the polycation coat resulting in a slow decrease of coat concentration. The inter-polyanion correlation length
is determined by the length scale at which the polycation coat compensates the polyanion charge. The relative values of length scales in the coacervate
are D < + < . The opposite charges form bound pairs and larger ionic clusters at higher strength of electrostatic interactions resulting in the formation of
mixed ionic/screening coat coacervates and eventually at the highest electrostatic strength in ionic networks of comb/bottlebrush-like polyanion backbones
with polycation loops and bridges. These coacervate networks are super-tough, can be used for microencapsulation and drug delivery, and can also function as
underwater glue.
1 This work was done in collaboration with Drs. Sergey Panyukov and Qi Liao and supported by NSF, NIH and CFF.
9:12AM A9.00003 Network Confinement and Heterogeneity Slows Nanoparticle Diffusion in

Polymer Gels1 , EMMABETH PARRISH, MATTHEW CAPORIZZO, RUSSELL COMPOSTO, Univ of Pennsylvania Nanoparticle (NP) diffusion
was measured in polyacrylamide gels (PAG) with a mesh size comparable to NP size, 20nm. The confinement ratio (CR), NP diameter/mesh, increased
from 0.4 to 3.8 by increasing crosslinker density and 0.4 to 2 by adding acetone, which collapsed PAG. In all gels, NPs either became localized (<200nm) or
diffused microns, as measured by single particle tracking. Mean squared displacements (MSD) of mobile NPs decreased as CR increased. In collapsed gels, the
localized NP population increased and MSD of mobile NPs decreased compared to crosslinked PAG. For all CRs, van Hove distributions exhibited non-Gaussian
displacements consistent with intermittent localization of NPs. The non-Gaussian parameter increased from a maximum of 1.5 for crosslinked PAG to 5 for
collapsed PAG, consistent with greater network heterogeneity. Diffusion coefficients, D, decreased exponentially as CR increased for crosslinked gels, but in
collapsed gels D decreased more strongly, suggesting CR alone was insufficient to capture diffusion. Collapsing the gel resulted in an increasingly tortuous
pathway for NPs, slowing diffusion at a given CR. Understanding how gel structure affects NP mobility will allow the design of gels with improved ability to
separate and release molecules.
1 ACS/PRF 54028-ND7, NSF/MWN DMR-1210379
9:24AM A9.00004 The First Normal Stress Difference in Waterborne Paints Thickened by
Hydrophobically Ethoxylated Urethane (HEUR) Rheology Modifier: A Simplified Phase Dia-
gram , TIRTHA CHATTERJEE, ANTONY VAN DYK, VALERIY GINZBURG, ALAN NAKATANI, Dow Chemical Co Since their invention in the 1970s,
hydrophobically ethoxylated urethane (HEUR) associative thickeners are widely used to modify the rheology of waterborne paints. While their flow curves
(viscosity vs. shear rate) and microstructure have been studied extensively in recent years (1-4), there is surprisingly little information on the paint normal stress
under application conditions. However, understanding of normal stress behavior is critical for many applications such as brush drag and spatter. In this work
we will demonstrate that in HEUR-based paints the first normal stress difference (N1) is controlled by two factors: (a) adsorption of HEUR molecules on latex
particles and (b) ability of non-adsorbed HEUR to form transient bridges between particles with HEUR shells. By controlling these two effects, one can design
a paint formulation with targeted N1 behavior (positive or negative N1 under high shear). Finally, a simplified phase diagram will be presented connecting
formulation composition-microstructure- and N1 behavior. The results would serve as guidelines to formulate paints to meet the specific customer needs. 1.
Beshah, K., et. al.; 2013, Macromolecules, 46(6), 2216. 2. Chatterjee, T., et. al.; 2014, Macromolecules, 47(3), 1155. 3. Van Dyk, A.K., et. al.; 2015,
Macromolecules, 48(6), 1866. 4. Ginzburg, V.V., et. al.; 2015, Macromolecules, 48(21), 8045.
9:36AM A9.00005 Thickness Dependence of Failure in Ultra-thin Glassy Polymer Films1 , REED
BAY, SHINICHIRO SHIMOMURA , Univ of Mass - Amherst, YUJIE LIU, Arkema Inc., MARK ILTON, ALFRED CROSBY, Univ of Mass - Amherst
The physical properties of polymer thin films change as the polymer chains become confined. Similar changes in mechanical properties have been observed,
though these critical properties have only been explored a limited extent and with indirect methods. Here, we use a recently developed method to measure
the complete uniaxial stress strain relationship of polymer thin films of polystyrene films (PS, Mw=130kg/mol, 490kg/mol, and 853kg/mol) as a function of
thickness (20 nm-220nm). In this method, we hold a dog-bone shaped film on water between a flexible cantilever and a movable rigid boundary, measuring
force-displacement from the cantilever deflection. From our measurements, we find that the modulus decreases as the PS chains become confined. The PS
thin films exhibit ideal perfectly plastic behavior due to crazing, which differs from the typical brittle response of bulk PS. The draw stress due to crazing
decreases with film thickness. These results provide new fundamental insight into how polymer behavior is altered due to structural changes in the entangled
polymer network upon confinement.
1 NSF DMR 1608614
9:48AM A9.00006 Statistical Mechanical Theory of Coupled Slow Dynamics in Glassy

Polymer-Molecule Mixtures , RUI ZHANG, KENNETH SCHWEIZER, University of Illinois at Urbana-Champaign The microscopic Elasti-
cally Collective Nonlinear Langevin Equation theory of activated relaxation in one-component supercooled liquids and glasses is generalized to polymer-molecule
mixtures. The key idea is to account for dynamic coupling between molecule and polymer segment motion. For describing the molecule hopping event, a
temporal casuality condition is formulated to self-consistently determine a dimensionless degree of matrix distortion relative to the molecule jump distance based
on the concept of coupled dynamic free energies. Implementation for real materials employs an established Kuhn sphere model of the polymer liquid and a
quantitative mapping to a hard particle reference system guided by the experimental equation-of-state. The theory makes predictions for the mixture dynamic
shear modulus, activated relaxation time and diffusivity of both species, and mixture glass transition temperature as a function of molecule-Kuhn segment
size ratio and attraction strength, composition and temperature. Model calculations illustrate the dynamical behavior in three distinct mixture regimes (fully
miscible, bridging, clustering) controlled by the molecule-polymer interaction or chi-parameter. Applications to specific experimental systems will be discussed.
10:00AM A9.00007 Dynamic Polymer Brush using Amphiphilic Block Copolymers , HIDEAKI
YOKOYAMA, HIROKAZU TANOUE, MANABU INUTSUKA, KOHZO ITO, The University of Tokyo, NORIFUMI YAMADA, J-Parc A layer of polymer
chains tethered by one end to a surface is called polymer brush and known to show various unique properties such as prevention of protein adsorption and anti-
fouling activity. The surface segregation phenomena of copolymers with surface-active blocks should be useful for preparing such a brush layer in spontaneous
process. We report hydrophilic polymer brushes formed at the interface between water and hydrophobic polymer matrix by the segregation of amphiphilic diblock
copolymers blended in the matrix. In this system, while the hydrophilic block with high surface energy avoids air surface it segregate to cover the interface
between hydrophobic PDMS and water. The structures of formed brush layers at D2 O/polymer interfaces were observed by neutron reflectometry (NR). The
brush density was calculated to be even comparable the density of typical polymer brushes fabricated by the grafting-from method. We further studied the
kinetics of dynamic polymer brush formation using Quartz Crystal Microbalance (QCM) and time-resolved NR. We will discuss the detail of the brush forming
mechanism in the presentation.
10:12AM A9.00008 High Rate Micromechanical Behavior of Grafted Polymer Nanoparticle

Films1 , EDWIN THOMAS, Rice University We report the ultra high strain rate behavior of films comprised of polymer grafted nanoparticles (NPs)
and compare the results to homopolymer films. The films are formed by flow coating a suspension of polystyrene (PS) chains of 230 kg/mol grafted to 16nm
diameter SiO2 at a graft density of 0.6 chains/nm2 resulting a film with 1 vol % SiO2 . Films of 267 kg/mol PS were also flow coated and both films were
impacted at velocities 350-700 ms1 using 3.7 micron SiO2 projectiles to achieve increments in kinetic energy (KE) of 1:2:4. The KE of the projectiles before
and after penetration was measured to determine the penetration energy. TEM and SEM suggest the projectile initially induces plastic flow due to the adiabatic
temperature rise from impact. As the projectile deforms the film, the lower magnitude, biaxial stress state in the peripherial regions causes material microvoid
formation and initiation of craze growth in the radial and tangential directions. The anchoring of the grafted polymer chains to the NPs increases the penetration
energy relative to the pure homopolymer by 50% and the films capacity to delocalize the impact by 200%. These results suggest that highly grafted NP films
may be useful in lightweight protection systems.
1 In collaboration with Omri Fried, Olawale Lawal, Yang Jiao, Victor Hsaio, Thevamaran Ramathasan, Mujin Zhou, Richard Vaia
10:24AM A9.00009 Quantifying Crazing Deformation in Ultrathin Polymer Films , YANG JIAO,
MING-SIAO HSIAO, ANDREW GILLMAN, PHILIP BUSKOHL, LAWRENCE DRUMMY, RICHARD VAIA, Air Force Rsch Lab - WPAFB The mechanical
stability of ultrathin polymer films is not only of fundamental importance, but also critical to applications like nanoelectronics. The fragile nature of ultrathin
films and sensitivity to the environment, present difficulties to quantifying mechanical properties, and thus discrepant results may be found in the literature.
Here, we examine the plastic deformation of polystyrene (PS) films (20-300 nm) using an elastomer support to delay stress localization. Adhesion to and
geometric constraint of the elastic substrate suppresses stress localization within the thin film, impeding film rupture, and allowing measurements of craze
initiation and width evolution. Additionally, orthogonal compressive buckling provides an independent measurement of film stiffness. For PS, the strain onset of
craze widening increases with molecular weight, and decreases with film thickness. These measurements are consistent with prior reports using the copper-grid
technique and the ultrathin film tensile test; and confirm the molecular weight-dependence of fibril stability and the film thickness-dependence of break stain.
Confirmation of this platform provides an alternative technique to assess deformation mechanisms of emerging materials, such as assemblies of polymer grafted
nanoparticles.
10:36AM A9.00010 Direct Measurement of Crazing Mechanics in Polystyrene Thin Films:

Molecular Weight Effects , SHINICHIRO SHIMOMURA, REED BAY, MARK ILTON, ALFRED CROSBY, University of Massachusetts Amherst
Mechanical properties of polymer thin films are critical to various applications such as protective coatings, electronic devices, and separation membranes.
Although methods for measuring the structure and some physical properties, such as Tg , of polymer thin films have been well established, measuring mechanical
properties of thin films has not been fully developed and has been largely limited to extremely small strains and complex stress distributions. To overcome these
limitations, we have recently introduced a direct measurement technique for quantifying the complete uniaxial stress-strain relationship for polymer thin films.
Here, we use dog-bone shaped thin films of polystyrene (PS) to quantify the change in mechanical response as a function of molecular weight. We observe a
nonlinear stress-strain relationship, resembling ideal plastic-like behavior, associated with the onset of crazing. We will discuss how the onset stress and critical
strain to failure changes as a function of molecular weight. These changes, and the alignment of craze fibrils, are discussed in the context of how entanglement
density is altered for confined thin films. These results provide new insight into fundamental molecular physics for polymer thin films.
10:48AM A9.00011 X-ray scattering to probe cracks in rubbers1 , COSTANTINO CRETON, QUENTIN DE-
MASSIEUX, ESPCI Paris, DANIEL BERGHEZAN, Michelin Natural rubber is a well-known very tough elastomer and its toughness is generally attributed
to its aptitude to crystallize under strain. Yet the mechanism linking the extent of strain induced crystallization to the toughness gamma is still unclear.
We mapped by scanning microbeam X-ray diffraction (20 microns resolution), the straininduced crystallization near the crack tip of highly crosslinked and
carbon-black filled natural rubbers. Experiments were carried out on static cracks loaded at different values of energy release rates G and for different filler
and crosslinker concentrations. We specifically investigated the effect of the crosslinking density, the effect of thermal (oxygen-free) aging and the effect of
temperature (between 23 and 100 C). Several novel findings are reported : a significant amount of crystallization was still present at the crack tip at 100C,
thermal aging (in the absence of oxygen) greatly reduces the amount of crystallization at the crack tip without much effect on the room temperature resistance
to fatigue crack propagation of the material, and an increase in crosslinking density reduces the extent of crystallinity at the crack tip for the same applied G.
1 We acknowledge the financial support of Michelin

Session A10 DPOLY: Polymer Nanocomposites - Mechanics 269 - Laura Clarke, North Carolina State
University
8:00AM A10.00001 Effect of Filler Morphology and Distribution State on the Nonlinear Me-
chanical Behaviour of Nanofilled Elastomers , DIDIER LONG, CNRS/Solvay, MATHIEU TAUBAN, PAUL SOTTA, JEAN-YVES
DELANNOY, CNRS / Solvay We study the response of elastomers filled with aggregates of different shapes, for deformations of various amplitudes. We show
that the distribution state of the fillers controls the reinforcement at high temperature. Energy dissipation is not a monotonous function of the distribution state,
exhibiting a maximum for intermediary distribution state. We show how the dynamics of yield of glassy bridges account for this non-monotonous dissipative
behaviour. We also study the mechanical response of systems filled with well distributed aggregates of different morphologies. While the filler overall size is kept
constant, we increase the number of constitutive primary particles to study aggregates made of one particle (spheres) up to 40 particles (fractal aggregate).
Even if the distribution state is fixed, we show a strong effect of filler morphology on reinforcement. We show that distances between fillers are smaller with
fractal aggregates leading to stronger reinforcement and non-linear effects. Our model opens the path for the development of systems with tailored properties
by tuning the filler distribution state and morphology.
8:12AM A10.00002 Coarse grained MD simulations of a fracture of filler-filled polymer

nanocomposites under uniaxial elongation , KATSUMI HAGITA, National Defense Academy of JAPAN, HIROSHI MORITA, AIST,
HIROSHI TAKANO, Keio Univ. We performed coarse grained molecular dynamics (MD) simulations based on Kremer-Grest model in order to investigate
a fracture of polymer nanocomposites filled with spherical nanoparticles (NPs) under uniaxial elongation with a Poisson ratio of 0.4 [1]. In our model, the NP
consists of 320 surface beads and one center bead. In order to make the NP spherical, a harmonic potential is applied to the surface particles from the center
of the NP. Here, the initial volume fraction of the NPs is about 20%. The dependences of the fracture on the interactions between the NPs and polymers were
examined. In order to observe the creation of nanovoids, the interaction among the polymers was set to be attractive. When the NP-polymer interaction is
attractive, nanovoids appear in the bulk of polymers. On the other hand, for repulsive NP-polymer interaction, nanovoids are created at the surface between the
polymers and NPs. At the same time, segregation of NPs is observed. We found that these behaviors depend on crosslink densities. [1] K. Hagita, H. Morita,
H. Takano, Polymer, 99, 368-375 (2016).
8:24AM A10.00003 Controllable Reconfiguration of Polymer-grafted Nanoparticle Networks

Under Torsion , TAO ZHANG, BADEL MBANGA, VICTOR YASHIN, ANNA BALAZS, Chemical Engineering Department, University of Pittsburgh,
Pennsylvania 15261, USA We use 3D computational modeling to study mechanically-induced changes in the structure of networks formed from polymer-
grafted nanoparticles (PGNs). The nanoparticles rigid cores are decorated with a corona of grafted polymers, which contain reactive functional groups at the
chain ends. With the overlap of the grafted polymers, these reactive groups can form labile bonds, which can reform after breakage. These PGN networks
consist of two types of nanoparticles, which differ in the reactive functional groups at the chain ends. The energy of the labile bonds that are formed depends
on the nature of these reactive groups. We demonstrate that the application of a rotational deformation results in a controllable reconfiguration of the network.
Depending on the labile bond energies, the PGN networks are shown to exhibit a deformation-induced phase separation. The restructuring process can be
controlled by boundary conditions. We can create complicated morphology such as spiral, with enhanced mechanical properties. Our results provide guidelines
for designing mechano-mutable PGN-based materials whose nanoscale structures can be controllably changed under an applied mechanical action.
8:36AM A10.00004 Similarity between the Damping Function and Payne Effect in Particle-
Filled Elastomers , XIAORONG WANG, Chemical Engineering, Tongji University, Shanghai Recent research activities at Tongji have revealed
that for many particle-filled rubbers their mechanical properties in step-shear and oscillatory-shear experiments display similar superposed rheological behavior
in both linear and nonlinear regimes. The question addressed here are: does the damping function from the time-strain superposition take the same form as
the Payne effect from the frequency-strain superposition does? Experimentally, both sets of data appear to be overlapping each other. If so, what would be the
important implementation?
8:48AM A10.00005 Interfacial shear strength and glass transition temperature of polymeric
composites1 , YAPING HUANG, Nanyang Institute of Technology Experimental and numerical studies showed that interfacial properties of polymeric
composites were critical to the glass transition behaviors of the amorphous polymers. However, there has been a lack of quantitative understanding of the role
of the interfaces ,especially the direct proof with the following predictions of the glass transition temperatures. In this study, interfacial shear strength of fiber
based polymeric composites were measured by micro-bond tests. With the quantitative analysis of the force curves, the glass transition behaviors were evaluated
by the basic Arrhenius equation. The current results showed supportive predictions about the effect of the interfacial shear strength on the glass transition
behaviors of polymeric composites.
1 Key Scientific Research Projects of Henan Universities (16A150056)

9:00AM A10.00006 Self-healing fiber-reinforced composite1 , MINWOOK LEE, Univ of Illinois - Chicago, SAM
YOON, Korea University, ALEXANDER YARIN, Univ of Illinois - Chicago In the present work two parts of the healing agent (commercially available epoxy
resin and hardener) are encapsulated in separate polymeric nanofibers. The fibers are generated by a single-step dual coaxial solution blowing. The core-shell
fibers with the diameters in the 200-2600 nm range are encased in the PDMS (polydimethyl siloxane) matrix to form a self-healing composite material. Under
fatigue conditions, the core-shell fibers inside the composite material are ruptured and the healing agents released into the surrounding matrix. Various fatigue
conditions including repeated bending and stretching are used to damage the composites and the degree of self-healing is quantified after that. Also, an incision
resembling a crack is pre-notched and crack propagation is studied. It is found that the presence of the self-healing agents in the fibers significantly retards
crack propagation due to curing by the epoxy at the ruptured site. The stiffness of the composites is also measured for the samples containing self-healing fibers
inside them before and after the fatigue tests. A novel theory of crack propagation is proposed, which explains the observed jump-like growth of sub-critical
cracks.
1 This work was supported by the International Collaboration Program funded by the Agency for Defense Development.
9:12AM A10.00007 Thermomechanical properties and transparency of self-reinforced polylac-

tide composites with stereocomplex polylactide nanofibers1 , NARUKI KUROKAWA, ATSUSHI HOTTA, Department
of Mechanical Engineering, Keio University By compounding stereocomplex polylactide (sc-PLA) nanofibers into poly(L-lactide) (PLLA), we obtained an
sc-PLA/PLLA composite with high transparency and sufficient mechanical properties. One of the major problems in the practical use of PLLA is its poor ther-
momechanical properties especially in the amorphous state: when heated, the storage modulus of pure PLLA drastically decreases through its glass transition
temperature (Tg 68 degree). The fiber composite method could be an efficient way to solve the problem, while possibly avoiding marked reduction in its
transparency. To maintain the high transparency of the original PLLA, the sc-PLA fiber diameter was optimized to be lower than the optical wavelength. In
addition, to enhance the transparency, the reflective index should be closer and the sc-PLA fiber surface should be compatible with the PLLA matrix. Thus, the
sc-PLA fibers of 367 nm in the average diameter were mixed with PLLA to improve its thermomechanical properties. At the sc-PLA nanofiber concentration of
15 weight percent, the storage modulus was increased by 21.8 times as compared with that of PLLA at 80 degree. It was also found that the transparency of
PLLA did not drastically change after compounding.
1 Thework was supported by a Grant-in-Aid for Scientific Research (A) from JSPS: KAKENHI (No. 15H02298 to A.H.), 2016 Keio University Doctorate
Student Grant-in-Aid Program (N.K.), and MEXT Grant-in-Aid for the Program for Leading Graduate Schools (N.K.)
9:24AM A10.00008 Controllable polymer degradation via photothermal heating of embedded

metal nanoparticles1 , HONGLU HUANG, RUSSELL E. GORGA, Fiber and Polymer Science, College of Textiles, North Carolina State University,
Raleigh, NC, DANIELA FONTECHA, GABRIEL FIRESTONE, JASON R. BOCHINSKI, LAURA I. CLARKE, Department of Physics, North Carolina State
University, Raleigh, NC Polyethylene cyanoacrylate (PECA) is a thermally degradable polymer that can be fabricated at room temperature by controlled
exposure of water or organic solvent to the monomer. When fabricated from residual water on the surface of starch, the resulting biodegradable composite has
excellent tensile properties and well-defined thermal degradation that occurs above 180 C. After one hour at 200 C, degradation and evaporation of the volatile
by-products result in removal of most of the PECA mass and complete loss of structural integrity. Neat PECA can also be formed at room temperature by
mixing monomer with dimethylformamide (DMF) and then removing the residual DMF through heating, water exchange, or exposure to vacuum. In either case,
dilute concentrations of metal nanoparticles can be incorporated within the material so that heat can be generated internally from the photothermal effect. In
particular, when exposed to the light resonant with the embedded nanoparticles localized surface plasmon resonance, the particles generate heat that can be
utilized to either create mesoscopic voids within an otherwise intact sample or to explore novel degradation strategies.
1 National Science Foundation CMMI-1069108 and CMMI-1462966
9:36AM A10.00009 Rheology as a mechano-scopic method to monitor growth of calcium car-

bonate in gelatin hydrogels , ABIGAIL U. REGITSKY, BAVAND KESHAVARZ, GARETH H. MCKINLEY, NIELS HOLTEN-ANDERSEN,
Massachusetts Institute of Technology We have applied rheometry to study mineral nucleation and growth dynamics by measuring the modulations in
viscoelastic mechanics of a hydrogel system during mineralization. Rheology is a superior tool to characterize mineral composite hydrogel mechanics and
thereby mechano-scopically capture mineralization kinetics otherwise difficult to study using traditional microscopy techniques. Our system consists of a gelatin
hydrogel matrix, which is preloaded with calcium ions, and an aqueous solution of carbonate ions, which are allowed to diffuse through the gel to initiate the
mineralization process. We have found that gels with grown minerals exhibit higher storage and loss moduli than those without minerals and minerals simply
mixed in. Specifically, they show a signature increase in low frequency energy dissipation, which scales with the volume fraction of particles mineralized in the
matrix. We hypothesize that the distinct viscoelastic mechanics of the mineralized gels are caused by unique dissipative molecular dynamics at the CaCO3 -gelatin
interface caused by polymer-particle incorporation. Lastly, we have mechano-scopically captured mineral growth in situ, showcasing the potential of rheology
for studying mineralization kinetics in real time.
9:48AM A10.00010 Multifunctional Polymer Nanocomposites. , ALEXANDRA MARIA GALASKA, HAIXIANG

SONG, ZHANHU GUO, University of Tennessee With more awareness of energy conversion/storage and saving, different strategies have been developed to
utilize the sustainable and renewable energy. Introducing nanoscale fillers can make inert polymer matrix possess unique properties to satisfy certain functions.
For example, alumina nanoparticles have strengthened the weak thermosetting polymers. A combined mixture of carbon nanofibers and magnetite nanoparticles
have made the inert epoxy sensitive for magnetic field for sensing applications. Introducing silica nanoparticles into conductive polymers such as polyaniline
has enhanced the giant magnetoresistance behaviors. The introduced nanoparticles have made the transparent polymer have the electromagnetic interference
(EMI) shielding function while reduce the density significantly. With the desired miniaturization, the materials combining different functionalities have become
importantly interesting. In this talk, methodologies to prepare nanocomposites and their effects on the produced nanocomposites will be discussed. A variety
of advanced polymer nanocomposites will be introduced. Unique properties including mechanical, electrical, magnetoresistance etc. and the applications for
environmental remediation, energy storage/saving, fire retardancy, electromagnetic interference shielding, and electronic devices will be presented.
10:00AM A10.00011 Molecular Dynamics Simulation Of Novel Elastomer Nanocomposites:

Structure Design And Property Prediction , JUN LIU, LIQUN ZHANG, Beijing University of Chemical Technology In this talk,
by employing molecular dynamics simulation, we aim to provide the structure design and property prediction of novel elastomer nanocomposites(ENCs), by
considering three typical systems such as physical compounding, self-assembly and end-linked systems. We examine the dispersion, interfacial interaction and the
resulting static and dynamic mechanical properties of each system. Emphasis is placed on how to tune the visco-elasticity and decrease the dynamic hysteresis
loss of ENCs, by considering to introduce the flexible nanoparticles(NPs) with reversible mechanical deformation such as carbon nanosprings and graphene
nanoribbon, or by achieving a homogeneous distribution of NPs in the elastomeric polymer matrix together with decreasing the mobility of the end-groups
of polymer chains. In particular, the end-linked system exhibits both excellent static and dynamic mechanical properties, independent of the temperature.
This novel ENCs could provide some useful guidances for the fabrication of high performance ENCs tailored for tire tread of green tires by cutting the fuel
consumption.
10:12AM A10.00012 Exploration of multifunctional properties of graphene nanoplatelet -
epoxy composites reinforced by carbon fibers , RICHARD INAKPENU, MARYAM JAHAN, KUO LI, GUANG-LIN ZHAO,
Southern University and A & M College, Baton Rouge, Louisiana We explored the multifunctional potential of graphene nanoplatelet (GNP) - epoxy com-
posites reinforced with carbon fibers (CF) as new electromagnetic (EM) wave absorption and structural materials. The GNP loading was controlled from 3 to
7 wt.% in the fabricated composite samples. We measured and analyzed the tensile strength, hardness, and the microwave (MW) absorption properties of the
composites. The microwave measurements were done over a frequency range of 26.5 - 40 GHz in the R-band. The microwave absorption ratio of the composites
strongly depends on the GNP loading in the material. A high MW absorption ratio up to 72% was attained for the sample with 7 wt.% GNP loading at high
frequency 40 GHz. The results of mechanical measurements show an increase in tensile strength with increased GNP loading in the composites. The tensile
strength was increased from 85.9 17.4 MPa for the sample without GNP, to 109.1 7.9 MPa for GNP/CF/epoxy composite with 7 wt% GNP loading. The
improved tensile strength was due to the carbon fiber and GNP loading in the composite material. The hardness of the composites was also enhanced with
GNP loading in the composites. The work was funded in part by ARO (Award # W911NF-15-1-0483).
10:24AM A10.00013 Polymeric CNT composites: atomistic simulations of interfacial prop-

erties , JACEK GOLEBIOWSKI, ARASH A MOSTOFI, PETER D HAYNES, Imperial College London, Thomas Young Centre Functionalized carbon
nanotube (FCNT)/polymer composites have received significant interest as promising structural materials with applications in the most demanding areas of
industry such as ballistic protection. In order to optimise the properties of this class of materials, it is imperative to understand how load is transferred through
the FCNT-polymer interface with the aim to identify the key factors determining the interfacial shear strength and dominant failure mechanisms. Computational
investigation of the interface requires simulations of 10,000s of atoms in order to accurately describe the movement of polymer chains; however, critical interfacial
failure involves changes in local chemistry such as bond-breaking effects, necessitating a quantum-mechanical (QM) treatment. These issues are addressed by
employing a quantum/classical hybrid simulation technique Learn on the Fly [1]. In this approach, classical molecular dynamics is used to simulate the majority
of the system under strain, while regions of particular interest where changes in electronic structure are likely to occur, are investigated using QM methods
resulting in an accurate description of bond-breaking processes.
[1] G Csanyi, T Albaret, M C Payne, A De Vita, Phys. Rev. Let. 93(17):14, 2004
10:36AM A10.00014 Mechanical Properties of Graphene-Polymer Nanocomposites , ASANKA

WEERASINGHE, Department of Physics, University of Massachusetts, Amherst, DIMITRIOS MAROUDAS, Department of Chemical Engineering, University of
Massachusetts, Amherst, ASHWIN RAMASUBRAMANIAM, Department of Mechanical and Industrial Engineering, University of Massachusetts, Amherst
We report results from molecular-dynamics simulations of straining of polymer (high-density polyethylene) nanocomposites reinforced by graphene and fullerenes
with the aim of elucidating the underlying mechanisms that govern the mechanical response of these composite materials. Using a united-atom-based model of
the glassy polymer matrix, we show systematic trends in the enhancement of the mechanical stiffness of the composite as a function of filler concentration, size,
and morphology, as well as matrix-filler interfacial interaction strength. From systematic studies of mechanical behavior, we find that the stiffness reinforcement
is only weakly dependent on the filler size for fullerenes but shows an appreciable size dependence for graphene fillers. We explain the filler-size dependent elastic
response of the graphene-reinforced polymer composites through detailed atomic-scale characterization in conjunction with a modified shear-lag continuum-
mechanics model. In addition to capturing the nanocomposites elastic response accurately, the modified shear-lag model also provides a quantitative estimate
for a critical graphene flake size beyond which these 2D fillers can provide effective mechanical reinforcement through interfacial stress transfer.
10:48AM A10.00015 Material Property Changes of Polycyanurate with Ionic Liquid and Car-
bon Nanotube Additives , EVELYN LOPEZ, DEVIN M. REED, SINDEE L. SIMON, Texas Tech Univ Cyanate ester monomers react to
form crosslinked polycyanurate thermosetting polymers with excellent properties, including high glass transition temperatures, low dielectric loss, and good
fracture toughness. To further optimize their mechanical properties, carbon nanotubes (CNs) are added to the di-functional cyanate ester monomer (DCE) and
an imidazolium based ionic liquid (IL) is used as a mixing agent. Such techniques have been successfully applied in epoxy systems, however there is little data
for cyanate esters, although their properties are comparable, and in some cases, better than, that of epoxy based systems. Here we use differential scanning
calorimetry to measure the reaction rate kinetics and glass transition temperature (Tg) for three different systems: pure DCE, DCE + IL, and DCE + IL + CNs.
The fracture toughness of the three systems will also be measured. Preliminary results show that the glass transition temperature decreases with the addition
of ionic liquids, but the decrease is greater than that predicted by the rule of mixtures.

Session A11 DPOLY DMP: Organic Electronics - Excited States and Energy Transfer 270 - Bryan
Boudouris, Purdue University
8:00AM A11.00001 Singlet-to-triplet intermediates and triplet exciton dynamics in pentacene

thinfilms1 , VERNER THORSMOLLE, University of California San Diego, MICHAEL KORBER, University of Konstanz, EMANUEL OBERGFELL,
Johannes Gutenberg University Mainz, University of Konstanz, THOMAS KUHLMAN, Technical University of Denmark, IAN CAMPBELL, BRIAN CRONE,
ANTOINETTE TAYLOR, Los Alamos National Laboratory, RICHARD AVERITT, University of California San Diego, JURE DEMSAR, Johannes Gutenberg
University Mainz, University of Konstanz Singlet-to-triplet fission in organic semiconductors is a spin-conserving multiexciton process in which one spin-zero
singlet excitation is converted into two spin-one triplet excitations on an ultrafast timescale. Current scientific interest into this carrier multiplication process
is largely driven by prospects of enhancing the efficiency in photovoltaic applications by generating two long-lived triplet excitons by one photon. The fission
process is known to involve intermediate states, known as correlated triplet pairs, with an overall singlet character, before being interchanged into uncorrelated
triplets. Here we use broadband femtosecond real-time spectroscopy to study the excited state dynamics in pentacene thin films, elucidating the fission process
and the role of intermediate triplet states.
1 VKTand AJT acknowledge support by the LDRD program at Los Alamos National Laboratory and the Department of Energy, Grant No. DE-FG02-
04ER118. MK, MO and JD acknowledge support by the Alexander von Humboldt Foundation.
8:12AM A11.00002 Exciton transfer in self-assembled conjugated polyelectrolyte complexes ,

ALEXANDER AYZNER, WILLIAM HOLLINGSWORTH, CARMEN SEGURA, JONATHAN BALDERRAMA, NATHANIEL LOPEZ, PAMELA SCHLEISSNER,
University of California, Santa Cruz Conjugated polyelectrolytes (CPEs) combine the remarkable properties of conjugated polymers and polyions, leading to
the strong coupling between electronic structure and the solution ionosphere. With the aim of creating soft, artificial light-harvesting antennae, we have for
the first time formed ionically assembled CPE complexes capable of electronic energy transfer in both aqueous solution and the solid state. We find that
complex formation is an activated process, which leads to emergent excitonic states on the energy acceptor CPE. These states are characterized by substantial
wavefunction delocalization along the polymer backbone, leading to an enhancement in the fluorescence quantum yield by roughly two orders of magnitude, as
well as the possibility of coherent transfer. We also show that the chemical nature of excess ions and the solution ionic strength can have a drastic effect on
cooperative complex assembly and the corresponding energy transfer dynamics. This indicates a possible path towards sensitive control of the light-harvesting
efficiency using the electrostatic environment surrounding the CPE complex.
8:24AM A11.00003 Frenkel-Charge-Transfer exciton intermixing theory for molecular crystals
with two isolated Frenkel exciton states.1 , IGOR BONDAREV, ADRIAN POPESCU, North Carolina Central University We
develop an analytical theory for the intra-intermolecular exciton intermixing in periodic 1D chains of planar organic molecules with two isolated low-lying Frenkel
exciton states, typical of copper phthalocyanine (CuPc) and other transition metal phthalocyanine molecules[1,2]. We formulate the Hamiltonian and use the
exact Bogoliubov diagonalization procedure to derive the eigen energy spectrum for the two lowest intramolecular Frenkel excitons coupled to the intermolecular
charge transfer (CT) exciton state. By comparing our theoretical spectrum with available experimental CuPc absorption data, we obtain the parameters of the
Frenkel-CT exciton intermixing in CuPc thin films. The two Frenkel exciton states here are spaced apart by 0.26 eV, and the charge transfer exciton state is
50 meV above the lowest Frenkel exciton. Both Frenkel excitons are strongly mixed with the CT exciton, showing the coupling constant 0.17 eV in agreement
with earlier electron transport experiments[3]. Our results can be used for the proper interpretation of the physical properties of crystalline phthalocyanines.
[1]J.H.Sharp, M.Abkowitz, J. Phys. Chem. 77, 477 (1973); [2]L.Edwards, M.Gouterman, J. Mol. Spectr. 33, 292 (1970); [3]I.G.Hill at al., Chem. Phys. Lett.
327, 181 (2000).
1 DOE-DE-SC0007117 (I.B.), UNC-GA ROI grant (A.P.)
8:36AM A11.00004 How far could energy transport within a single crystal. , YIFAN ZHANG1 , Institute
of Chemistry, Chinese Academy of Sciences , YANKE CHE, JINCAI ZHAO, ICCAS, GRANICK STEVE, Institute for Basic Science Efficient transport of
excitation energy over long distance is a vital process in light-harvesting systems and molecular electronics. The energy transfer distance is largely restricted by
the probability decay of the exciton when hopping within a single crystal. Here, we fabricated an organic single crystal within which the energy could transfer
more than 100 m, a distance only limited by its crystal size. Our system could be regarded as a Sprint relay game performing on different surface of tracks.
Photoinduced athletes (excitons) triggered intermolecular domino reaction to propagate energy for a long distance. In addition, athletes with the same
ability runs much farther on smooth ideal track (single crystal assembled from merely van der Waals interaction) than bumpy mud track (crystal assembled
from combination of pi-stacking, hydrogen bond and van der Waals interactions). Our finding presents new physics on enhancing energy transfer length within
a single crystal.
1 Current Affiliation: Institute for Basic Science, South Korea
8:48AM A11.00005 Theory of excited state absorptions in pentacene crystals and films1 , SUMI-
TENDRA MAZUMDAR, SOURATOSH KHAN, University of Arizona There exists a disconnect between the experimental technique to detect singlet fission in
organic molecular systems and current theoretical approaches to this process. Experimentally, singlet fission is detected by time-resolved ultrafast spectroscopy;
existing theoretical approaches until now have not allowed calculations of excited state absorptions, and comparisons between experiment and theory are indirect.
In this work we present a complete theory of ultrafast excited state absorptions in pentacene herringbone crystals and films. We first calculate ground state
absorptions within the Parier-Parr-Pople Hamiltonian and show that our calculations give very good fit to the wavelength dependent absorption spectrum. We
then calculate singlet and triplet photoinduced absorptions, and find that, (a) photoinduced molecular rotations leading to creation of nearest neighbor dimers is
an essential first step to singlet fission, (b) dimer formation leads to both an excimer and a triplet-triplet state, and (c) while the earliest excited state absorption
from the product triplets of singlet fission are intramolecular excitations, later triplet photoinduced absorptions are to an intermolecular charge-transfer state.
1 Supported by NSF-CHE-1151475 and Arizona TRIF-Photonics
9:00AM A11.00006 Modeling chain configurations of conjugated polymers as a function of

charge concentration1 , BRANDON WOOD, Univ of California - Berkeley, YONGWOO SHIN, Lawrence Berkeley National Laboratory, KRISTIN
PERSSON, Univ of California - Berkeley Conjugated polymers are promising materials for energy storage and energy conversion applications due to their
electronic and optical properties. The electronic structure of conjugated polymers plays an important role in determining individual chain configurations due to
electron-phonon coupling interactions. In this work, we evaluated chain properties and configurations as a function of charge concentration using a simplified
model based on first-principles calculations that captures the electronic structure changes. Our computations indicate that the charge concentration modifies
the backbone stiffness in polythiophenes, which is manifested by changes in classical properties such as persistence length and end-to-end distance.
1 Joint Center for Energy Storage Research (JCESR)
9:12AM A11.00007 Spin-pumping into organic semiconductors with tunable spin-orbit

coupling1 , ZEEV VALY VARDENY, University of Utah Spin-current that is generated in organic semiconductors via the process of spin-pumping from
ferromagnetic (FM) substrates subjected to resonant microwave absorption has attracted recently great interest, since this scheme circumvents the impedance
mismatch between the organic semiconductor (OSEC) and FM injector that exists in the spin injection technique. Because of the weak spin-orbit coupling
(SOC) in most OSECs, the resulting inverse spin Hall effect (ISHE) in these materials is expected to be subtle, and thus limited by the microwave power
applicable under continuous-wave (cw) excitation. In this talk we will describe the ISHE technique using pulsed ferromagnetic resonance, where the ISHE
current is 2-3 orders of magnitude larger compared to that generated using cw excitation. This approach enables us to investigate the ISHE in a variety of
OSECs and organic-inorganic perovskites having tunable SOC ranging from strong SOC (Pt-rich polymers and perovskites), to weak SOC polymers (such as
DOO-PPV, PEDOT:PSS), to C60 films, where the SOC is predominantly caused by the curvature of the molecules surface [1]. [1] Dali Sun, Kipp J. van
Schooten, Hans Malissa, Marzieh Kavand, Chuang Zhang, Christoph Boehme, and Z. Valy Vardeny, Nature Materials 15, 863-869 (2016).
1 We acknowledge support from the National Science Foundation (DMR-1404634) and NSF-Material Science & Engineering Center (DMR-1121252).
9:48AM A11.00008 Driving intramolecular charge transfer by tuning molecular orbitals

and dielectric constants , MELISSA APLAN, YOUNGMIN LEE, JASON MUNRO, CHRISTOPHER GRIECO, The Pennsylvania State Uni-
versity, ZACH SIEBERS, S. MICHAEL KILBEY, The University of Tennessee, ISMAILA DABO, QING WANG, JOHN ASBURY, ENRIQUE GOMEZ,
The Pennsylvania State University Fully conjugated block copolymers, consisting of an electron donor and an electron acceptor block, can serve
as the active layer in organic photovoltaic devices. Incorporating the donor-acceptor interface within the chemical structure enables model stud-
ies of energy and charge transfer. We synthesized a series of block copolymers consisting of a P3HT electron donor and a push-pull poly-
mer electron acceptor, either poly-2,6-(4,4-bis-(2-ethylhexyl)-4H-cyclopentadithiophene)-alt-[4,7-bis(3-dodecylylthiophen-5-yl)-2,1,3-benzothiadiazole]-2,2-
diyl) (PCPDT12BT), poly-((9-(9-heptadecanyl)-9H-carbazole)-1,4-diyl-alt-[4,7-bis(3-hexylthiophen-5-yl)-2,1,3-benzothiadiazole]-2,2-diyl) (PCT6BT), poly-
((9,9-dioctylfluorene)-2,7-diyl-alt-[4,7-bis(3-hexylthiophen-5-yl)-2,1,3-benzothiadiazole]-2,2-diyl) (PFT6BT), or poly-((2,5-dihexylphenylene)-1,4-diyl-alt-[4,7-
bis(3-hexylthiophen-5-yl)-2,1,3-benzothiadiazole]-2,2-diyl) (PPT6BT). By altering only the electron rich unit of the acceptor, we adjust the energy difference
between the HOMO of the donor and acceptor by tenths of an eV. Absorption and emission spectra of the block copolymers enable us to quantify the yield of
intramolecular charge transfer states in dilute solutions. We find a critical driving force required to generate CT states that depends on the dielectric constant
of the solvent.
10:00AM A11.00009 Hierarchical morphology to control energy and charge transfer in polymer
blend light emitting diodes , KEITH HILLAIRE, THOMAS FERRON, MICHAEL POPE, BRIAN COLLINS, Washington State University
With increasing efficiency, flexibility, and facile processing routes, organic light emitting diodes (OLEDs) are en route to replace their inorganic counterparts in
lighting and displays. Blends of polymers can be used to enhance their performance and tune emissive colors in OLEDs through energy transfer to respective
components. Nanostructure of those components is also important but has not been explored with as much detail. Here we use resonant and diffractive X-ray
techniques to reveal the hierarchical morphology present in F8:F8BT polymer blend OLEDs. We find that energy and charge transfer processes resulting in
photon emission are highly affected by the specific morphological state of the system, controlled by blend ratio and the concentration of processing additives.
Such control over structure in OLEDs via simple processing variations will allow the tuning of optical and electronic performance in these novel devices.
10:12AM A11.00010 Study on the optoelectronic proprieties and molecular structure of Alkyl-
substituted Oligopyrrole for organic electronics , HUSSAM BOUAAMLAT, OUFAE NINIS, MUSTAPHA ABARKAN, Laboratory
of Engineering Sciences,Polydisciplinary Faculty,Sidi Mohamed Ben Abdellah University, Fes, Morocco, MOHAMMED BOUACHRINE, Superior School of
Technology, Moulay Ismail University, Meknes, Morocco The investigation of 3,3-dicotylterpyrrole (DOTP), 3,3-dihexylquaterpyrrole (DH4P) and 3,7-
dimethyldienyloctyl-3dodecylquarterpyrrole (ddoD4P) both in doped and undoped forms was performed on the basis of density functional theory (DFT) at
B3LYP and UB3LYP/6-31G* level of theory. Alkyl-substituted Oligopyrrole is unique due to the presence of the alkyl as terminal, the structural and electronic
proprieties along with infra-red spectra was investigated. the change in geometric parameters, and HOMO, LUMO, Gap energies analysis provide an effective
evidence and suggest these compounds as good candidates for optoelectronic applications. Further support to the previous proprieties electronic excited state
energies was extract by TD//B3LYP/6-31G(d). gap decreases as the oligomer chain length increases, illustrating that how electronic properties can be tuned
by the backbone ring or side group. The results became more sophisticated in the doped form of ddoD4P.
10:24AM A11.00011 Band bending effect in P3HT: Role of morphology1 , J. K. WENDEROTT, BAN
X. DONG, University of Michigan - Ann Arbor, PETER F. GREEN, National Renewable Energy Laboratory, University of Michigan - Ann Arbor We
utilized Kelvin probe force microscopy (KPFM) to investigate band bending of poly(3-hexylthiophene) (P3HT) films fabricated using both conventional spin-
casting and the novel matrix assisted pulsed laser evaporation (MAPLE) technique on ITO:PEDOT substrates. Our findings show an association between band
bending and out-of-plane transport characteristics of the films. A strong band bending effect is observed in MAPLE-deposited samples, whereas a weaker effect
is seen in the spin-cast counterpart. With modeling, the charge transfer between the conductive ITO:PEDOT substrate and the MAPLE-deposited P3HT sample
can be explained by a broadening of the density of states (DOS). This broadening likely originates from the highly disordered structure of MAPLE P3HT as
reported in our previous study. Temperature dependence of the out-of-plane carrier mobility shows higher activation energy in the MAPLE-deposited sample
as compared to spin-cast samples (180 meV versus 120 meV), which further corroborates the observed broadening of the DOS measured by KPFM. Our work
indicates a strong connection between molecular structure, electronic states and bulk transport in conjugated polymer films.
1 NSF
10:36AM A11.00012 Optical spectroscopy of two-dimensional polymer networks , HALLEH BALCH,

CHRISTIAN DIERCKS, PETER WALLER, LEI GUO, UC Berkeley, MICHIO MATSUMOTO, Northwestern University, RAGHUNATH DASARI, SETH MARDER,
Georgia Tech, OMAR YAGHI, UC Berkeley, WILL DICHTEL, Northwestern University, FENG WANG, UC Berkeley Two-dimensional covalent organic
frameworks are periodic materials comprised of molecular monomers bound covalently in plane and pi-bonded out of plane. By leveraging the versatility of imine
condensation reactions, we are able to employ a library of conjugated small molecules including porphyrins, fluorenes, pyrenes, and triphenylenes to develop
extended structures. We study their optoelectronic properties via absorption, photoluminescence, and vibrational spectroscopy to understand how physical
properties can be designed at the molecular- and emergent at the macroscopic-scale.
10:48AM A11.00013 The isolated large systems in pyrenefluorene derivatives observed with
Scanning Tunneling Microscopy.1 , ZONGQIANG PANG, YUE ZHANG, ZHOU RONG, CHAO TANG, Nanjing University of Posts and
Telecommunications The isolated large systems in pyrene-fluorene derivatives has been studied with Liquid Scanning Tunneling Microscopy (L-STM).
From the Ultraviolet (UV) adsorption spectrum, we find that different pyrene-fluorene derivatives show substantial spectrum diversity. At ambient condition,
we deposit different fluorene-pyrene derivatives on highly oriented pyrolytic graphite (HOPG) surface seperately. From STM results, we observe the strong
interaction between different functional groups and main conjugate chains. Our results helps to understand the mechanism of spectrum difference between
different pyrene-fluorene derivatives, and guide us to develop more efficient blue light emitting materials in nodoped Organic Light Emitting Diodes (OLEDs) ,
which is important for the industry of information displays.
1 Acknowledge to Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 11604158)

Session A12 SPS FED: Undergraduate Research/SPS I 271 - Cortney Bougher, American Physical Society
8:00AM A12.00001 The research on vibrating modes of Faraday waves1 , WENDING ZHAO, SIHUI WANG,
ZHOUYOU FAN, ENZE CHEN, HUIJUN ZHOU, WENLI GAO, Nanjing Univ, NANJING UNIV TEAM This paper investigates the Faraday wave patterns
and corresponding vibrating modes of ideal fluid theoretically and experimentally. The dispersion relation has been got by the deriving of amplitude equations
of Faraday waves. The range of eigenvalue, , is also calculated based on the parametric resonance theory. In order to predict the possible patterns in real space,
we propose a geometric model on the basis of experimental parameters, which can intuitively predict the different wave patterns and the conditions of mode
competitions. We also analyze the experimental phase diagram and get a good agreement between the measured and theoretical results.
1 Faraday waves; dispersion relation; sub-harmonic resonance
8:12AM A12.00002 Quantum Flows of Probability and Heat , GRAHAM REID, Kenyon College Open quantum
systems exchange energy and information with their environment. We use a version of the method of probability currents to quantify the flow of probability
between basis states in a quantum system described by a finite dimensional Hilbert space. We investigate the behavior of open systems including small thermal
machines, exploring how Lindblad-type dynamical evolution gives rise to the transfer of heat, work and entropy.
8:24AM A12.00003 Standard and Non-Standard Lagrangians , NIYOUSHA DAVACHI, University of Texas at
Arlington A concept of non-standard Lagrangians is introduced and general conditions for the existence of such Lagrangians are presented. The conditions
are used to determine classes of ordinary differential equations that can be derived from non-standard Lagrangians. The obtained results are used to obtain
non-standard Lagrangians for several dynamical systems of physical interest.
8:36AM A12.00004 Profiling of OpenMP Parallelization in Exact Diagonalization , SPENCER LEEPER,
DAVID SMITH, CHRISTOPHER VARNEY, University of West Florida Exact diagonalization is an essential tool for determining the ground and excited
states of quantum systems. This is particularly important for models where other techniques break down, such as the quantum Monte Carlo sign problem on
frustrated magnetic systems. As the size of the Hamiltonian matrix scales exponentially with the system size, utilizing symmetries inherent in either the model
or geometry is essential for block-diagonalizing the matrix to minimize the memory requirements. Subsequent improvements can be obtained using OpenMP
parallelization to efficiently utilize the computational resources. Here we analyze the impact of parallelization on different aspects of the Lanczos algorithm for
a two-dimensional Heisenberg model.
8:48AM A12.00005 Simulation of Excitations in Shell Bose-Einstein Condensates at Finite

Temperature1 , SHUYAO GU, COURTNEY LANNERT, Smith Coll Shell Bose-Einstein Condensates, in the shape of hollow spheres, can undergo
a transition from solid sphere condensates to two-dimensional thin closed surface ones in an appropriately-designed trap. Shell condensates pave the way for
studying the dynamics of two-dimensional condensates by showing how the oscillation modes change as shell thickness decreases. While previous research has
examined the oscillation modes of shell condensates at zero temperature, we extend the scope of the investigation to finite temperature where the system is
physically realizable. We use Dissipative Gross-Pitaevskii Equation to describe the behavior of the system and present an algorithm to simulate the damped
oscillation of the condensate after initial excitation. The algorithm is tested by reproducing known collective modes of solid sphere condensates. We use this
algorithm and study the dynamical behavior of collective modes of shell condensates.
1 Work supported by the National Science Foundation under award DMR-1243574
9:00AM A12.00006 Orbital Modeling of Two-Electron Spin Qubits in Semiconductor Quantum

Dots1 , ZACK WHITE2 , GUY RAMON, Santa Clara University Semiconductor quantum dots (QDs) are an attractive platform for quantum computing
due to their compatibility with existing microelectronic technologies. In particular, the singlet and triplet spin configurations of two electrons confined in
double QDs have been considered as promising computational basis states for a robust and accessible qubit. This work develops an extended orbital model for
two-electron states in double QDs that includes excited orbitals. The extended state basis is necessary to account for the dynamics of the qubit when operated
under large bias, a working point accessed only recently by experiment that holds promise for better qubit performance. Our model is useful as a design tool in
the analysis of decoherence mechanisms and manipulation protocols of current and new spin-based qubit devices.
1 Supported by NSF grant DMR-1207298

2 Undergraduate student
9:12AM A12.00007 Phase Diagram of a Quantum Ising Model with Long-Range Interactions
, DAVID SMITH, SPENCER LEEPER, CHRISTOPHER VARNEY, The University of West Florida Advancements in utilizing ultra-cold gases as quantum
spin simulators are allowing for the exploration of frustrated networks in two-dimensional spin-1/2 systems. Frustrated exchange interactions can result in exotic
states and excitations, such as quantum spin liquids and spin glasses. Here we investigate the effect of long-range interactions in the quantum XXZ model on
a square lattice. The complete phase diagram of the model is obtained utilizing exact diagonalization and the stability of all phases is discussed.
9:24AM A12.00008 Conservation laws for waves on a string from isometries and conformal
isometries of the Minkowski metric1 , BRANDON MILLER, BALRAJ MENON, University of Central Arkansas Noethers theorems
describe the interplay between variational symmetries (symmetries of the action functional) and local conservation laws admitted by a physical system. In
Lagrangian field theories defined on a differentiable manifold M endowed with a metric g, the variational symmetries are intimately tied to the isometries of the
metric g. We highlight this connection by relating the variational symmetries of waves on a string to the isometries and conformal isometries of the Minkowski
metric. The associated local conservation laws and conserved quantities for this physical system are determined and their physical significance discussed. The
geometric nature of these conservation laws are further elucidated by discussing their Poisson bracket formulation in the Hamiltonian framework.
1 This work was partially supported by the UCA Robert Noyce Scholars Program
9:36AM A12.00009 Examining the radiation field in a star forming region , MATTHEW BELLARDINI,
LUKE KELLER, Ithaca College We examined the propagation of photoionizing radiation in a star forming region within the Orion nebula (M42), across
the barrier between ionized hydrogen and a molecular hydrogen cloud, by using infrared emissions of polycyclic aromatic hydrocarbons (PAHs). Photoionizing
radiation affects the structure of the interstellar medium, how gas is heated, and how gas is ionized; this affects the physical environment and chemical structure
for future star formation in the cloud. We have gathered both slit spectroscopic data and narrowband imaging data of the boundary using the FORCAST
instrument on SOFIA. The spectroscopic data were taken over a wavelength range which covered three features. The imaging data were taken using three
filters corresponding to the peak wavelengths of the features examined. We created and analyzed flux profiles of the features to show that the emissions peak
within the boundary and decay at different rates with progression into the molecular hydrogen cloud. Our examination of the emission intensity ratio of the
different features shows how photoionizing radiation propagates with spatial progression from the region of ionized hydrogen into the dense molecular cloud
where gravitational collapse will eventually form new stars.
9:48AM A12.00010 Relativistic effects of spacecraft with circumnavigating observer , NATHANIEL

SHANKLIN, JOSEPH WEST, Indiana State University A variation of the recently introduced Trolley Paradox, itself is a variation of the Ehrenfest Paradox
is presented. In the Trolley Paradox, a stationary set of observers tracking a wheel rolling with a constant velocity find that the wheel travels further than
its rest length circumference during one revolution of the wheel, despite the fact that the Lorentz contracted circumference is less than its rest value. In the
variation presented, a rectangular spacecraft with onboard observers moves with constant velocity and is circumnavigated by several small sloops forming
teams of inertial observers. This whole precession moves relative to a set of stationary Earth observers. Two cases are presented, one in which the sloops are
evenly spaced according to the spacecraft observers, and one in which the sloops are evenly spaced according to the Earth observes. These two cases, combined
with the rectangular geometry and an emphasis on what is seen by, and what is measured by, each set of observers is very helpful in sorting out the apparent
contradictions. To aid in the visualizations stationary representations in excel along with animation in Visual Python and Unity are presented. The analysis
presented is suitable for undergraduate physics majors.
10:00AM A12.00011 Interstellar Travel , ADAM RABAYDA, LUKE KELLER, Ithaca College Interstellar space travel is a topic
that is often dismissed as highly unlikely due to the vast distances involved and to considerable engineering and socioeconomic challenges. Some are left
believing that it may be far from possible for us, as a species, to go anywhere beyond our solar system. We demonstrate not only the possibility of covering
interstellar distances in decades or less, but also that interstellar travel is possible (in principle) with existing technology. For example: Using only special
relativity and calculus, we calculated that an interstellar spacecraft could reach the Andromeda Galaxy (2.5 Million light-years from Earth) in just over 28
years at an acceleration of 9.81 m
s
, which would emulate Earth gravity. We also calculated that the energy required for interstellar space travel, often deemed
impossible with current technology, is, in fact, possible through certain methods such as nuclear fusion.
10:12AM A12.00012 Cosmic Radiation Detection and Observations1 , JUAN RAMIREZ CHAVEZ, MARIA
TRONCOSO, Hartnell Comm Coll Cosmic rays consist of high-energy particles accelerated from remote supernova remnant explosions and travel vast
distances throughout the universe. Upon arriving at earth, the majority of these particles ionize gases in the upper atmosphere, while others interact with gas
molecules in the troposphere and producing secondary cosmic rays, which are the main focus of this research. To observe these secondary cosmic rays, a detector
telescope was designed and equipped with two silicon photomultipliers (SiPMs). Each SiPM is coupled to a bundle of 4 wavelength shifting optical fibers that
are embedded inside a plastic scintillator sheet. The SiPM signals were amplified using a fast preamplifier with coincidence between detectors established using
a binary logic gate. The coincidence events were recorded with two devices; a digital counter and an Arduino micro-controller. For detailed analysis of the
SiPM waveforms, a DRS4 sensory digitizer captured the waveforms for offline analysis with the CERN software package Physics Analysis Workstation in a Linux
environment. Results from our experiments would be presented.
1 Hartnell College STEM Internship Program
10:24AM A12.00013 Improvement of Cosmic Radiation Detection , JOSE OROZCO, JOSE GARCIA, Hartnell
Comm Coll, STEFAN RITT, Paul Scherrer Institute in Switzerland High energy cosmic radiation constantly surges through the universe. In order to accurately
analyze cosmic radiation, precise coincidence measurements need to be made. We describe experiments to identify cosmic rays using two micro photomultiplier
(PMT) detectors, plastic scintillators, and green wavelength shifting optic fibers. To demonstrate the authenticity of the electrical signals produced by the micro
PMT detectors, several trigger settings were implemented including double, triple and quadruple coincidences. We made extensive testing and rearrangement in
our experimental setup to improve both detector signal amplitude and the number of coincidence counts collected. Our research involved three main activities:
1) separation of the micro PMT detectors to limit the arrival directions of cosmic rays 2) determining the efficiency of detecting cosmic rays at selected areas
on the scintillator sheets 3) improving the efficiency with an arrangement of embedded optical fibers based on findings from activities (1) and (2) above.

Session A13 DAMOP: Non-Equilibrium Physics with Ultracold Atoms I 272 - Soonwoi Choi, Harvard
University
8:00AM A13.00001 Ultrafast many-body interferometry of impurities coupled to a Fermi sea1

, RUDOLF GRIMM, IQOQI Innsbrurck & Univ of Innsbruck, Austria The fastest possible collective response of a quantum many-body system is related to its
excitations at the highest possible energy. In condensed matter systems, the time scale for such ultrafast processes is typically set by the Fermi energy. Taking
advantage of fast and precise control of interactions between ultracold atoms, we observed nonequilibrium dynamics of 40 K impurities coupled to a Fermi sea of
6 Li atoms [Cetina et al., Science 354, 96 (2016)]. Our interferometric measurements track the nonperturbative quantum evolution of a fermionic many-body
system, revealing in real time the formation dynamics of quasi-particles and the quantum interference between attractive and repulsive states throughout the
full depth of the Fermi sea. Ultrafast time-domain methods applied to strongly interacting quantum gases enable the study of the dynamics of quantum matter
under extreme nonequilibrium conditions. We also report on new results, where we replace the fermionic 40 K impurities with bosonic 41 K atoms. In this case,
a small BEC is formed in the center of the large Fermi sea. Close to an interspecies Feshbach resonance we observe striking nonequilibrium dynamics in the
collective behavior of the BEC.
1 Austrian Science Fund FWF, SFB FoQuS (F4004-N23)
8:48AM A13.00003 Dynamics of a single hole in the t J model , FABIAN GRUSDT, MARTON KANASZ-NAGY,
Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA, ANNABELLE BOHRDT, Department of Physics, Walter Schottky Institute,
and Institute for Advanced Study, Technical University of Munich, 85748 Garching, Germany, EUGENE DEMLER, Department of Physics, Harvard University,
Cambridge, Massachusetts 02138, USA The realization of quantum-gas microscopes for ultracold fermions in optical lattices allows to investigate the
dynamics of a single hole in an anti-ferromagnetic environment in-situ. We study this problem theoretically using exact numerical methods and semi-analytical
approaches. In one dimension the coupling of the hole to the spin-environment is extremely weak a manifestation of spin-charge separation and we show
that the dispersion relation of the magnetic polaron is closely related to the spinon dispersion. In two dimensions, in contrast, the dynamics of the hole is
strongly modified by the surrounding spins. To describe this case analytically, we introduce a strong-coupling theory, valid in the limit when the hole-hopping is
dominant, and show that a simple picture of the magnetic polaron dispersion can be obtained.
9:00AM A13.00004 Continuous time dissipation-assisted quantum walks on a finite lattice ,

ROLAND CRISTOPHER CABALLAR, National Institute of Physics, College of Science, University of the Philippines Diliman, BIENVENIDO BUTANAS JR.1 ,
Department of Physics, Central Mindanao University, University Town, Musuan, Maramag, Bukidnon, Philippines, VLADIMIR VILLEGAS, National Institute of
Physics, College of Science, University of the Philippines Diliman, MARY AILEEN ANN ESTRELLA, Manila Business Consulting Inc., Loyola Heights, Quezon
City, Philippines We consider a possible dissipative quantum state transport scheme which makes use of a system which is moving on an N -site 1-dimensional
lattice, coupled to an environment. The time-evolved interaction Hamiltonian for this system is similar in form to the Hamiltonian for a system undergoing a
quantum walk, so the system is said to be undergoing a dissipation-assisted quantum walk. We then derive the master equation describing the dynamics of the
system, making use of the Redfield equation in doing so. Numerical evaluation of the resulting master equation shows that it is possible for this quantum state
transport scheme to be used to transport excited states to the end of the lattice, so long as the coupling between the system and the environment is weak.
Furthermore, the resulting state will be a pure state, making it ideal as well for dissipative preparation of pure quantum states.
1 Also affiliated with the National Institute of Physics, College of Science, University of the Philippines Diliman
9:12AM A13.00005 Dynamic impurities coupled to two host Fermi Seas , JHIH-SHIH YOU, Department of
Physics, Harvard University, RICHARD SCHMIDT, Department of Physics, Harvard University; ITAMP, Harvard-Smithsonian Center for Astrophysics, DMITRI
A. IVANOV, Institute for Theoretical Physics, ETH Zurich; Institute for Theoretical Physics, University of Zurich, MICHAEL KNAP, Department of Physics,
Walter Schottky Institute, and Institute for Advanced Study, Technical University Munich, EUGENE DEMLER, Department of Physics, Harvard University
We propose an ultracold atom setup, analogous to a spintronics device, which allows one to study non-equilibrium spin transport and statistics of fluctuations.
This setup can be realized in the currently available experiments by using quantum impurities to induce tunneling between two imbalanced host fermion gases.
Non-equilibrium spin accumulation, full counting statistics and the waiting time distributions are discussed in various regimes. Moreover, by employing the
Ramsey interferometry, one can reach the dynamic impurity response for full times, which could not be accessed in solid-state systems. This impurity response
exhibits a non-trivial exponential decay, different from the standard power-law decay of Andersons orthogonality catastrophe, which is expected in the case of
single host fermions. By mapping this system to a multi-Fermi edge problem, we provide analytical expressions for the impurity response for long time dynamics.
Our scheme paves a way for controlling and harnessing fermionic many-body states in atomtronics.
9:24AM A13.00006 Towards exact results for spectral functions of quantum impurity models
in the long-time limit of the multiple-quench time-dependent numerical renormalization group
approach , THEO COSTI, HOA NGHIEM, Forschungszentrum Juelich, Institute for Advanced Simulation (IAS-3), 52425 Juelich, Germany We
develop a new multiple-quench time dependent numerical renormalization group (TDNRG) approach to study the time-evolution of strongly correlated quantum
impurities in response to quantum quenches, pulses and periodic driving fields with potential application to a number of fields, including cold atom systems,
non-equilibrium transport in nanoscale devices, and the theory of pump-probe spectroscopies of correlated materials within the non-equilibrium dynamical mean
field theory. While the single-quench TDNRG suffers from sizeable errors for spectral functions and thermodynamic observables in the long-time limit, we show
that our new mutiple-quench TDNRG approach systematically reduces these errors to negligible values. Precise results are presented for local observables of
the Anderson model, both static (local occupation and double occupancy) and dynamic (spectral function), in the long-time limit. Significant Improvements
are also demonstrated at finite times for periodic driving fields, by comparison with our previous multiple-quench TDNRG approach (H. T. M. Nghiem & T. A.
Costi, Phys. Rev. B89, 075118 (2014) and Phys. Rev. B90, 035129 (2014)).
9:36AM A13.00007 Finite temperature quenches of fermions in an optical lattice , IAN G. WHITE,
RANDALL G. HULET, KADEN R. A. HAZZARD, Rice University Although interaction quenches are known to drive interesting dynamics, much prior work
has focused on quenches initiated from states that are well below the systems ordering temperature. Motivated by experiments with ultracold fermions in
optical lattices, which are currently outside this regime, as well as recent work with condensed matter out of equilibrium, we study interaction quenches in
the Fermi-Hubbard model starting from finite-temperature initial states. We show that interesting dynamics occur even under these conditions. In particular,
we study quenches to noninteracting systems, which despite their simplicity have been the focus of recent work concerning integrability and prethermalization.
Even in the limit where the initial temperature T is much greater than the tunneling t, we find that there is transient growth of intertwined two-site spin and
charge correlations. We also study a case in which the initial system contains a single hole defect, and show that the propagation of this defect affects spin
correlations even in the absence of interactions.
9:48AM A13.00008 Entanglement and Confinement in a two dimensional system of interacting

fermions.1 , ANDREW JAMES, University College London, ROBERT KONIK, Brookhaven National Laboratory In light of recent results on the effect
of confinement in quantum quenches in 1D, we examine the out-of-equilibrium dynamics of a system of interacting fermions in two spatial dimensions. Using
numerical simulations with chain array matrix product states, and a Bethe-Salpeter analysis, we explore the role of bound states in this system, and their
contribution to the post quench correlations and entanglement. In particular we see marked differences in the behaviour of these quantities between quenches
in the ordered phase and quenches in the disordered phase of the 2D quantum Ising model.
1 UK EPSRC grant EP/L010623/1 (AJ), DOE (RK)
10:00AM A13.00009 Realistic Many-Body Quantum Systems vs. Full Random Matrices:
Static and Dynamical Properties1 , JONATHAN KARP, Yeshiva University, JONATHAN TORRES-HERRERA, Universidad Autnoma
de Puebla, MARCO TVORA, LEA SANTOS, Yeshiva University We study the static and dynamical properties of isolated spin 1/2 systems as prototypes
of many-body quantum systems and compare the results to those of full random matrices from a Gaussian orthogonal ensemble. Full random matrices do not
represent realistic systems, because they imply that all particles interact at the same time, as opposed to realistic Hamiltonians, which are sparse and have only
few-body interactions. Nevertheless, with full random matrices we can derive analytical results that can be used as references and bounds for the corresponding
properties of realistic systems. In particular, we show that the results for the Shannon information entropy are very similar to those for the von Neumann
entanglement entropy, with the former being computationally less expensive. We also discuss the behavior of the survival probability of the initial state at
different time scales and show that it contains more information about the system than the entropies.
1 Support from the NSF Grant No. DMR-1147430
10:12AM A13.00010 Numerical linked cluster expansions for quantum quenches in one-
dimensional Lattices , KRISHNANAND MALLAYYA, MARCOS RIGOL, Pennsylvania State Univ We discuss the application of two complemen-
tary numerical linked cluster expansions (NLCEs) a site expansion and a maximally connected expansion to the study of quantum quenches in one-dimensional
systems of hard-core bosons. We compare the NLCE results with those of exact diagonalization in finite systems with periodic boundary conditions. We show
that NLCE results converge faster than exact diagonalization ones to the thermodynamic limit result. Furthermore, we discuss the effectiveness of resummation
techniques in extending the region of convergence of NLCEs.
10:24AM A13.00011 Transient entanglement generation and control in few-photon bidirec-

tional multiqubit chiral waveguide QED1 , IMRAN M. MIRZA, Physics department, University of Michigan, Ann Arbor, USA., JOHN
C. SCHOTLAND, Department of Mathematics and Department of Physics, University of Michigan, Ann Arbor, USA. By driving and applying few-photon
Fock state master equation, we investigate the generation and manipulation of multiqubit entanglement in bidirectional waveguide QED. In particular, we focus
on how preferential photonic emission directions in the waveguide (chirality) can maximize the generated transient entanglement as compared to the non-chiral
settings [Imran M. Mirza and John C. Schotland, Phys. Rev. A 94, 012302 and 012309 (2016)].
1 NSF Grants DMR-1120923, DMS-1115574 and DMS- 1108969
10:36AM A13.00012 Steady States in Interacting Dissipative Fermionic Floquet Systems ,

KARTHIK SEETHARAM, Caltech, CHARLES BARDYN, Geneva, Caltech, NETANEL LINDNER, Technion - Israel Institute of Technology, MARK RUDNER,
University of Copenhagen - Niels Bohr Institute, GIL REFAEL, Caltech The possibility to drive quantum systems periodically in time offers unique ways
to deeply modify their fundamental properties, as exemplified by Floquet topological insulators. It also opens the door to a variety of non-equilibrium effects.
Resonant driving fields, in particular, lead to excitations which can expose the system to heating. We previously demonstrated that the analog of thermal states
can be achieved and controlled in a fermionic Floquet system in the presence of phonon scattering, spontaneous emission, and an energy filtered fermionic bath.
Interactions contribute both to thermalization and heating, and to coherent oscillatory behavior of the long-time state. We analyze the effects of perturbative
interactions in the presence of dissipation and the role of coherences in determining the long-time state of the driven system.

Session A14 GSNP GSOFT: Jamming of Particulate Matter I 273 - Robert Behringer, Duke University
8:00AM A14.00001 Standing on the shores of jamming: Structure and local rigidity in packings
below the jamming transition.1 , ERIC CORWIN, Univ of Oregon The glass transition and the athermal jamming transition are both
transitions from one disordered state to another marked by a sudden increase in rigidity. Before the onset of rigidity, thermal hard spheres and athermal soft
spheres both share the same configuration space. Is there a signature of the glass transition in the topology of the allowed configuration space, and is this
same signature present for athermal spheres? I will answer these questions by employing the concept of local rigidity, and in doing so, I will demonstrate the
existence of a pre-jamming phase transition coinciding with the thermal mode coupling glass transition density. In this way I hope to show that the growth and
percolation of local rigidity in an athermal system is connected to the appearance of long-lived regions of correlated motion in thermal systems.
1 NSF CAREER grant DMR-1255370, Simons Collaboration on Cracking the Glass Problem, No 454939
8:36AM A14.00002 Surface Growth of Locally Rigid Clusters Approaching Jamming and
Rigidity Percolation , MICHAEL VAN DER NAALD, ERIC CORWIN, University of Oregon The jamming transition is defined by rigidity:
at jamming every non-rattler particle belongs to a single, system spanning, rigid cluster. At densities below jamming no particle is rigid but, dependent on the
packing protocol, particles can still accumulate into clusters. To investigate these clusters we define the notion of a locally rigid cluster. A cluster of particles
is called locally rigid if it becomes rigid when all of the clusters neighbors are held fixed. By simulating two dimensional athermal soft discs at various packing
fractions we can measure the size and surface properties of these locally rigid clusters. We draw the analogy to surface growth processes by considering packing
fraction as a time-like quantity. We demonstrate different growth regimes as a function of packing fraction and comment on their relation to established surface
growth models.
8:48AM A14.00003 Experimental Measurements of the Density of States for a Granular

Crystal1 , THIBAULT BERTRAND, Yale University & Universite Pierre et Marie Curie, COREY S. OHERN, Yale University, MARK D. SHATTUCK,
City College of New York The vibrational density of states relates the structure and dynamics of materials. Several previous experimental studies have
measured the density of states in colloidal glasses and identified an abundance of low energy collective excitations that give rise to anomalous behavior for
the shear modulus. However, very few measurements of the density of states have been performed for driven granular materials. We report experimental
investigations of the vibrational density of states of a quasi-2D uniformly heated granular crystal below the jamming density. We find that over the range of
packing fractions we consider particles do not escape from their cages over the timescale of the measurements. We measure the density of states in two ways:
from the power spectrum of the velocity autocorrelation function and the eigenvalues of the covariance matrix of particle displacements. We compare the
experimental measurements of the density of states to results obtained from similar measurements on 2D and quasi-2D hard sphere simulations.
1 W. M. Keck Foundation Science and Engineering Grant
9:00AM A14.00004 Using particle rearrangement statistics to quantify ductility in amorphous

solids , MENG FAN, MINGLEI WANG, YANHUI LIU, JAN SCHROERS, Department of Mechanical Engineering and Material Sciences, Yale University,
MARK SHATTUCK, Department of Physics and Benjamin Levich Institute, The City College of the City University of New York, COREY OHERN, Department
of Mechanical Engineering and Material Sciences, Yale University The response of amorphous solids to applied shear has several distinct regimes: quasi-elastic,
yielding, and plastic flow regimes in the absence of fracture. Both non-affine particle motion and particle rearrangement events give rise to the strong nonlinear
behavior of the stress versus strain curve. Here, we focus on computational studies of the mechanical behavior of binary Lennard-Jones glasses in three spatial
dimensions that are prepared over a wide range of cooling rates. We apply athermal quasistatic pure shear to the glasses and uniquely identify each particle
rearrangement event. We then determine the frequency of rearrangements and the energy drop after each event. We also quantify ductility by measuring the
critical strain at which the material fractures during tensile tests. We find that more rapidly cooled glasses undergo more frequent particle rearrangements with
larger energy drops on average. In contrast, rearrangements are much less frequent and dissipate less energy in more slowly cooled glasses, and thus are more
susceptible to fracture than rapidly cooled glasses. In fact, we can predict the ductility of amorphous solids by measuring the total energy loss per strain in the
putative linear stress versus strain regime before fracture occurs.
9:12AM A14.00005 The Sounds of Failure1 , TED BRZINSKI, Haverford College, KAREN DANIELS, NC State University
Disordered solids including numerical packings of spheres, colloidal glasses and granular materials have all been shown to develop excess low-frequency vibrational
modes as the jamming transition is approached from above. We report experiments on sheared granular materials in which we measure the density of excited
modes in a granular system under shear via passive monitoring of acoustic emissions. We show that this quantity provides information about the changing state
of the material on its approach to stick-slip failure, and may hold promise as the basis for forecasting the risk of a rupture.
1 This work was funded by NSF Grant DMR-1206808
9:24AM A14.00006 Softening and Irreversibility in Jammed Solids1 , JULIA BOSCHAN, BRIAN TIGHE, Delft
Univ of Tech Materials like foams and emulsions display complex rhelogical behavior close to their jamming transition. When driven too hard the initial linear
stress-strain response breaks down and the material softens. Using simulations of soft repulsive spheres, we characterize the softening crossover by establishing
the relevant strain scale below which linear response is valid. We further perform shear reversal tests to investigate the interplay between proximity to jamming
and the onset of irreversibility.
1 Dutch Organization for Scientific Research (NWO)
9:36AM A14.00007 Finite size effects near jamming at extreme aspect ratios1 , DION KOEZE, BRIAN
TIGHE, TU Delft Many soft matter systems are confined in some but not all dimensions; examples include microfluidic channels and inclined plane flows.
Hence it is important to characterize finite size effects not only as a function of volume, but also for varying aspect ratio. For soft sphere packings close to the
jamming transition, finite size effects are well understood, but only in square and cubic systems. In these cases there is clear evidence for a critical volume that
diverges at jamming, but it is equally clear that this picture must break down for extreme aspect ratios. We perform simulations of soft spheres near jamming
in two and three dimensions for aspect ratios as large as 1024. In addition to the previously identified critical volume, we find evidence for a non-trivial length
scale that diverges at the jamming point.
1 Dutch Organization for Scientific Research (NWO)

9:48AM A14.00008 Jamming in attractive soft spheres1 , BRIAN TIGHE, DION KOEZE, LINGTJIEN HONG, ABHISHEK
KUMAR, TU Delft While jamming is best understood in the context of purely repulsive soft spheres, emulsions and other experimental realizations of the
soft sphere model commonly display weakly cohesive forces. We perform simulations of soft spheres with a finite-ranged attractive tail in the pair potential.
The resulting attractive soft sphere packings can be stable at volume fractions below the purely repulsive jamming point. These new jammed states have
counter-intuitive properties for example, while attraction introduces tensile forces, their presence leads to an increase in the compressive stress. We use critical
scaling analysis to characterize the geometry and mechanics of attractive soft sphere packings as a function of both the volume fraction and the range of the
attractive interaction.
1 Supported by the Dutch Organization for Scientific Research (NWO)
10:00AM A14.00009 Jamming transition of two-dimensional monodisperse soft particles1 , WEN

ZHENG, NING XU, University of Science and Tech of China By finding local minima of a thermodynamic-like potential, we genarate jammed packing of
monodisperse frictionless circular disks under constant pressure in two dimensions. Contrast to the bidisperse systems, the packing of monodisperse systems
display a wide distribution of packing fractions even the pressure close to zero, so that essentially all configurations are the coexistence of amorphous solid and
triangular lattice in the thermodynamic limit. Moreover, both the local packing fractions and density of vibrational states (DOVS) demonstrate that jamming
physics dominated the behaviour of amorphous solid constituent in two dimensional monodisperse system, and the local packing fraction of jamming transition
corresponds to the previously meaured value for random close packing =0.84. In fact, our results provide a well-difined meaning for random close packing
in two dimensional monodisperse systems. We also obtain numerical estimates of the random close packing density, which provides new insights into the
mathematical problem of packing spheres in large dimensions.
1 Thiswork is supported by National Natural Science Foundation of China No. 21325418 and 11574278, and Fundamental Research Funds for the Central
Universities No. 2030020028 and 2030020023.
10:12AM A14.00010 Scaling behavior of the yield stress near unjamming1 , SEAN RIDOUT, MAX
LAVRENTOVICH, ANDREA LIU, University of Pennsylvania We study the yield strain in polydisperse, athermal packings of frictionless soft discs as the
unjamming transition is approached. A recently introduced scaling theory of the jamming transition predicts that the yield stress should scale with the excess
coordination number with a power sy z 5/2 , and therefore with the pressure like sy p5/4 . Instead, we find sy z 2 . We explain how this result can be
reconciled with the scaling theory. We compare to the response of the system under oscillatory shear and the strain amplitude corresponding to the associated
reversible to irreversible transition. The shear amplitude at the transition does not appear to scale strongly with the pressure, suggesting that yield and the
reversible-irreversible transition are not related in an obvious way.
1 Simons Collaboration on Cracking the Glass Problem, 454945 to A.J.L.
10:24AM A14.00011 The Granular Pebble Game1 , MAHESH BANDI, SATHISH AKELLA, OIST Graduate University
The Pebble Game represents a class of graph theoretic problems where pebbles (representing vertices) are constrained by bonds or physical contacts (edges).
The pebble game also shares close correspondence with rigidity percolation transition in a variety of materials problems, where the evolution of rigidity in solids
can be mapped to growth of network rigidity in a graph. Indeed, the class of materials known as topological or network glasses arose precisely from such
an analysis in the context of chalcogenides and covalent glasses. Here we report a set of ultra-high precision experiments performed on a bidispersed set of
photoelastic disks subjected to uni-axial compression. We analyse the formation of an amorphous granular solid from a loose granular pack under compression,
as an exercise in the growth of rigidity in the granular contact network. We present preliminary results of our analysis to understand rigidity percolation in
granular packs and their connection to the granular jamming transition.
1 This work was funded by the Collective Interaction Unit, OIST Graduate University.
10:36AM A14.00012 The central role of the effective non-local spring constant in disordered
networks , DANIEL HEXNER, James Franck Institute, University of Chicago, ANDREA J. LIU, Department of Physics, University of Pennsylvania, SIDNEY
R. NAGEL, James Franck Institute, University of Chicago Deforming an amorphous solid leads to an inhomogeneous stress response. To understand this
behavior, we show that each bond has an inherent aptitude to carry stress, which we call its effective non-local spring constant. This quantity enables us to
understand the response to the removal of a single bond. Here we focus on the resulting change of the bulk and shear moduli in several different ensembles
of disordered networks. We find that the change in shear modulus with removal of a single bond has a universal distribution, and that the change in the bulk
modulus asymptotically approaches the same distribution. Additionally, in jammed networks the change in shear and bulk modulus due to removal of a bond
each have correlations that become long-ranged at the jamming transition. For any given bond, however, the change in the bulk and shear moduli due to its
removal are virtually uncorrelated.

Session A15 GSNP: Geometry and Topology in Mechanics 274 - Vincenzo Vitelli, University of Leiden
8:00AM A15.00001 Topological sound in active-liquid metamaterials , ANTON SOUSLOV, Leiden University
Active liquids can flow spontaneously even in the absence of an external drive. Recently, such liquids have been experimentally realized using molecular, colloidal,
or macroscopic self-propelled constituents. Using active liquids as a building material, we lay out design principles for artificial structures termed topological
active metamaterials. Such metamaterials break time-reversal symmetry and can be designed using periodic lattices composed of annular channels filled with
a spontaneously flowing active liquid. We show that these active metamaterials support topologically protected sound modes that propagate unidirectionally
(without backscattering) along either sample edges or domain walls, and despite overdamped particle dynamics. Our work illustrates how parity-symmetry
breaking in metamaterial structure combined with microscopic irreversibility of active matter leads to novel functionalities that cannot be achieved using only
passive materials.
8:36AM A15.00002 Pseudomagnetic fields for sound at the nanoscale , CHRISTIAN BRENDEL, Max Planck
Institute for the Science of Light (Erlangen), VITTORIO PEANO, University of Malta, OSKAR PAINTER, California Institute of Technology, FLORIAN
MARQUARDT, Max Planck Institute for the Science of Light (Erlangen) There is a growing effort in creating chiral transport of sound waves. However,
most approaches so far are confined to the macroscopic scale. Here, we propose a new approach suitable to the nanoscale which is based on pseudo-magnetic
fields. These fields are the analogue for sound of the pseudo-magnetic field for electrons in strained graphene. In our proposal, they are created by simple
geometrical modifications of an existing and experimentally proven phononic crystal design, the snowflake crystal. This platform is robust, scalable, and
well-suited for a variety of excitation and readout mechanisms, among them optomechanical approaches.
8:48AM A15.00003 Sonic Landau-level lasing and synthetic gauge fields in mechanical meta-
materials , HAMED ABBASZADEH, ANOTON SOUSLOV, JAYSON PAULOSE, Lorentz Institute, HENNING SCHOMERUS, Lancaster University,
VINCENZO VITELLI, Lorentz Institute Mechanical strain can lead to a synthetic gauge field that controls the dynamics of electrons in graphene sheets as
well as light in photonic crystals. Here, we show how to engineer an analogous synthetic gauge field for lattice vibrations. Our approach relies on one of two
strategies: shearing a honeycomb lattice of masses and springs or patterning its local material stiffness. As a result, vibrational spectra with discrete Landau
levels are generated. Upon tuning the strength of the gauge field, we can control the density of states and transverse spatial confinement of sound in the
metamaterial. We also use the gauge field to design waveguides in which sound propagates robustly, as a consequence of the change in topological polarization
that occurs along a domain wall in the bulk of the metamaterial. By introducing dissipation, we can selectively enhance the domain-wall-bound topological
sound mode, a feature that may be exploited for the design of sound amplification by stimulated emission of radiation SASERs, the mechanical analogs of
lasers.
9:00AM A15.00004 Amorphous Gyroscopic Topological Metamaterials , NOAH P. MITCHELL, LISA M.

NASH, DANIEL HEXNER, James Franck Institute, The University of Chicago, ARI M. TURNER, Technion - Israel Institute of Technology, WILLIAM T.
M. IRVINE, James Franck Institute, Enrico Fermi Institute, The University of Chicago Mechanical topological metamaterials display striking mechanical
responses, such as unidirectional surface modes that are impervious to disorder. This behavior arises from the topology of their vibrational spectra. All
examples of topological metamaterials to date are finely-tuned structures such as crystalline lattices or jammed packings. Here, we present robust recipes for
building amorphous topological metamaterials with arbitrary underlying structure and no long-range order. Using interacting gyroscopes as a model system, we
demonstrate through experiment, simulation, and theoretical methods that the local geometry and interactions are sufficient to generate topological mobility
gaps, allowing for spatially-resolved, real-space calculations of the Chern number. The robustness of our approach enables the design and self-assembly of
non-crystalline materials with protected, unidirectional waveguides on the micro and macro scale.
9:12AM A15.00005 Topological mechanical metamaterials have perfectly directional bulk

response1 , D. ZEB ROCKLIN, Cornell University, Georgia Institute of Technology The elastic response of typical materials to a local load is stress
and strain in all directions. Here, we show contrariwise that mechanical frames with balanced numbers of constraints and degrees of freedom (the Maxwell
condition) can experience stress and/or strain on only one side of a load. Kane and Lubensky showed, in a recent, seminal work, that such systems possess a
topologically nontrivial phonon band structure corresponding to the electronic modes of topological insulators. Applying bulk-boundary correspondence, they
demonstrated a signature physical consequence: the shifting of zero modes resultant from missing bonds from one edge to another. We now show that the
same topological invariant governs such a systems bulk response: when bonds are swollen at one point the lattice does not distort evenly around it but instead
only on one side dictated by the topological polarization. Similarly, when general forces are applied to a polarized lattice tension is induced in bonds only on
one side of the applied force. Hence, topological polarization represents a sharp and robust way to direct force and motion and the response (Greens) function
is a fundamental bulk signature of topological polarization.
1 Bethe/KIC Fellowship, and the National Science Foundation Grant No. NSF DMR- 1308089
9:24AM A15.00006 Intrinsically polarized elastic metamaterial , OSAMA BILAL, Department of physics, ETH
Zurich/ Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA, ROMAN SUESSTRUNK, SEBASTIAN HUBER,
Department of physics, ETH Zurich, CHIARA DARAIO, Division of Engineering and Applied Science, California Institute of Technology, Pasadena, CA
Mechanical metamaterials, with periodically repeating basic building blocks in space, expand the envelope of possible properties of matter. Metamaterials
harness their effective properties through structure rather than chemical composition. Successful implementations of such materials enabled the realization of
ultrastiff-utralight materials, negative Poisson ratio materials, and fluid-like solids. In this work, we theoretically analyze and experimentally implement a new
design principle for mechanical metamaterials. By combining states of self-stress, topological invariants and additive manufacturing techniques, we realize a
new class of three-dimensional mechanical metamaterials with polar elasticity. The fabricated specimens show, at two of its opposing faces along the same axis,
an asymmetric elastic response (i.e., soft on one face and harder on the other). We design our lattice to retain angular dependency to a perpendicular load,
providing a direct experimental observation of nodal Weyl lines.
9:36AM A15.00007 A Design Method for Topologically Insulating Metamaterials1 , KATHRYN

MATLACK, ETH Zurich, University of Illinois Urbana-Champaign, MARC SERRA-GARCIA, ETH Zurich, ANTONIO PALERMO, University of Bologna,
SEBASTIAN HUBER, ETH Zurich, CHIARA DARAIO, ETH Zurich, California Institute of Technology Topological insulators are a unique class of electronic
materials that exhibit protected edge states that are insulating in the bulk, and immune to back-scattering and defects. Discrete models, such as mass-spring
systems, provide a means to translate these properties, based on the quantum hall spin effect, to the mechanical domain. This talk will present how to engineer
a 2D mechanical metamaterial that supports topologically-protected and defect-immune edge states, directly from the mass-spring model of a topological
insulator. The design method uses combinatorial searches plus gradient-based optimizations to determine the configuration of the metamaterials building blocks
that leads to the global behavior specified by the target mass-spring model. We use metamaterials with weakly coupled unit cells to isolate the dynamics within
our frequency range of interest and to enable a systematic design process. This approach can generally be applied to implement behaviors of a discrete model
directly in mechanical, acoustic, or photonic metamaterials within the weak-coupling regime.
1 This work was partially supported by the ETH Postdoctoral Fellowship, and by the Swiss National Science Foundation.
9:48AM A15.00008 Topology and symmetries in gyroscopic lattices , LISA M. NASH, NOAH P. MITCHELL,
James Franck Institute, The University of Chicago, ARI M. TURNER, Technion Israel Institute of Technology, WILLIAM T.M. IRVINE, James Franck
Institute, Enrico Fermi Institute, The University of Chicago Mechanical metamaterials including static frames, coupled pendula, and gyroscopic lattices
can support topologically protected vibrational behavior. In particular, fast-spinning gyroscopes pinned on a honeycomb lattice break time-reversal symmetry
and exhibit topologically protected, one-way edge modes. As in electronic systems, symmetries play an important role in determining the topological properties
of the material. Here we present the roles of inversion symmetry, local coordination number, and time reversal symmetry on the band topology of gyroscopic
metamaterials with several lattice geometries.
10:00AM A15.00009 Connecting the Chern number to polarization singularities , THOMAS FOSEL,
Max Planck Institute for the Science of Light, Erlangen, VITTORIO PEANO, University of Malta, FLORIAN MARQUARDT, Friedrich-Alexander University,
Erlangen; Max Planck Institute for the Science of Light, Erlangen Topology has appeared in different physical contexts. The most prominent application is
topologically protected edge transport in condensed matter physics. The Chern number, the topological invariant of gapped Bloch Hamiltonians, is an important
quantity in this field. Another example of topology, in polarization physics, are polarization singularities, called L lines and C points. By establishing a connection
between these two theories, we develop a novel technique to visualize and potentially measure the Chern number: it can be expressed either as the winding of
the polarization azimuth along L lines in reciprocal space, or in terms of the handedness and the index of the associated C points. For mechanical systems, it is
directly connected to the visible motion patterns.
10:12AM A15.00010 Measurement of Berrys Phase in Microscopic -Triaxial Cracking Excita-
tions , HAMED O.GHAFFARI, University of Texas (Arlington), W. ASHLEY GRIFFITH, 1Department of Earth Sciences, University of Texas, Box 19049,
Arlington, TX, 76019, USA, WILLIAM FLYNN, Applied Seismology Consultants, Shrewsbury, UK, R.PAUL YOUNG, Department of Civil Engineering and
Lassonde Institute, University of Toronto, Canada Many intractable systems can be reduced to a system of interacting spins. Here, we introduce a system
of artificial acoustic spins which are manipulated with ultrasound excitations from microcracking sources with three control parameters in a 3D inhomogeneous
confined stress field. We evaluate the evolution of the order parameter visualized as dancing strings constructed from time series collected using multi-array
ultrasound sensors. We study the adiabatic cyclic change of the order parameter of the system due to rotation of the pseudo-stress field. We show that the
order parameter acquires a geometric phase factor in addition to the dynamic phase known as Berrys phase. We demonstrated the accumulation of a geometric
phase in the k-chains and show that the system can be manipulated geometrically by means of microscopic ultrasound radiation of cracking excitations and
observed the real-time accumulated phase. We found that the observed geometric phase is an excellent agreement with Berrys predictions. The introduced
acoustic-spin system opens new horizon to study other aspects of spin-systems including different time characteristics of relaxation phases, topological phases
induced by driving and stress-quenched induced defects.
10:24AM A15.00011 Discombinations in Nonlinear Elastic Solids , ARASH YAVARI, Georgia Institute of Tech-
nology We consider the problem of discombinations, that is a combined distribution of fields of dislocations, disclinations, and point defects. Given a
discombination, we compute the geometric characteristics of the material manifold (curvature, torsion, non-metricity), its Cartans moving frames and structural
equations. As an example, we calculate the residual stress field of a cylindrically-symmetric distribution of discombinations in an infinite circular cylindrical bar
made of an incompressible hyperelastic isotropic elastic solid.
10:36AM A15.00012 Scar lines and topological singularities in the orientation field of fibers
advected in fluid flows , GREG VOTH, BARDIA HEJAZI, Wesleyan University We examine the orientation fields of slender fibers advected
by chaotic and turbulent fluid flows. The fibers show fascinating structures called scar lines, where their orientations rotate by over very short distances.
When brownian motion is important, for example in liquid crystals, there are topological singularities, or disclinations in 3D, that are the dominant structures
in the orientation field. Consideration of the fluid stretching using Cauchy-Green strain tensors in a 2D chaotic flow allows us to identify similar topological
singularities in the non-Brownian orientation field as well. We identify the mechanisms for formation of scar lines and topological singularities. The scar lines
screen the topological singularities so that the dominant structures in the orientation field become asymptotically independent of the existence of the topological
singularities. The rheology of fiber suspensions and the dynamics of turbulent flows are both strongly dependent on the orientation of the recent stretching,
allowing these insights into the geometry of fiber orientation to provide insights into the mechanics of the fluid flow.
10:48AM A15.00013 Statistical Mechanics of Square Frames1 , SOURAV BHABESH, DAVID YLLANES, Syracuse
University, KITP UC Santa Barbara, MARK BOWICK, KITP UC Santa Barbara,Syracuse University, MICHAEL MOSHE, Harvard University, Syracuse University
Kirigami has opened a new avenue for manipulating mechanical properties of thin sheets to create metamaterials. It is well known that thermal fluctuations
renormalize the bending rigidity of elastic membranes, leading to power-law stiffening as a function of system size. Kirigami structures, however, are expected to
decrease the bending rigidity and it is of particular importance to explore how thermal fluctuations affect the mechanics of sheets with non-trivial topology. We
explore sheets with single square holes (frames) via Monte Carlo simulations and a geometric formalism of elasticity theory. We find that thermal fluctuations
lead to frame buckling from a flat (low temperature) to a buckled (high temperature) state. Further, we note that allowing frames to buckle requires a trade
off between stretching and bending energy. We also find that buckling is accompanied by the formation of E cones and simple cones, giving rise to Gaussian
curvature at the corners of the square hole. Buckling is also sensitive to the size of the hole, with larger holes buckling more readily.
1 NSF grants DMR-1435794 and DMR-1435999

Session A16 GSOFT DBIO: New Mesophase Symmetries and Topologies in Self-Assembled
Soft Matter 275 - Cecilia Leal, University of Illinois Urbana-Champaign
8:00AM A16.00001 Formation of Low Symmetry Ordered Phases in Block Polymer Melts1 ,
FRANK BATES, University of Minnesota Until recently the phase behavior of asymmetric AB diblock copolymers in the melt state was universally accepted
as a solved problem: spherical domains packed on a body centered cubic (BCC) lattice. Recent experiments with low molecular weight diblocks have upended
this picture, beginning with the discovery of the Frank-Kasper sigma phase in poly(isoprene)-b-poly(lactide) (PI-PLA) followed recently by the identification of a
dodecagonal quasicrystal phase (DDQC) as a metastable state that evolves from the supercooled disordered liquid. Self-consistent mean-field theory shows that
introducing conformational asymmetry (bA >bB where b is the statistical segment length) opens a window in the phase portrait at fA <<1/2 that supports
the formation of various low symmetry ordered phases. However, contrary to the widely accepted mean-field picture, the disordered state near the order-disorder
transition (ODT) is highly structured and rapid cooling of this micellar fluid several tens of degrees below the ODT temperature arrests macromolecular chain
exchange transitioning the material from an ergodic to non-ergodic state. We have explored the evolution of order following such temperature quenches and
during subsequent reheating using synchrotron small-angle X-ray scattering (SAXS) revealing surprising analogies with the behavior of metal alloys. This
presentation will associate the formation of ordered low symmetry phases with the concept of sphericity, the tendency for the self-assembled nanoparticles to be
spherical in competition with the constraints imposed by periodic and aperiodic packing without voids and subject to the condition of incompressibility. This
work was conducted in collaboration with Kyungtae Kim, Morgan Schulze, Akash Arora, Ronald Lewis, Timothy Gillard, Sangwoo Lee, Kevin Dorfman and
Marc Hillmyer.
1 Supported by NSF-DMR-1104368
8:36AM A16.00002 Frank Kaspar Phases of Block Copolymers and the Kelvin Problem: Is
it all about Area? , GREGORY GRASON, MICHAEL BUCKLEY, ABHIRAM REDDY, University of Massachusetts Amherst Observations and
predictions of Frank Kaspar phases of spherically-ordered assemblies of amphiphillic molecules, and block copolymers in particular, continue to beg questions
about the physical mechanisms that stabilize complex symmetries, like the A15 or lattices. In this talk we revisit previous heuristic and quantitative arguments
about the role of lattice symmetry, and the geometry of Voronoi cells in particular, in selecting the minimal free energy packings of squishable spherical
domains. We focus on what might be called a diblock foam model that maps the free energy of competing sphere phases directly onto two geometric moments
of the cell distributions, the reduced area and the moment of inertia, which measure the respective costs of inter-domain repulsions and entropic stretching of
constituent chains. Surface Evolver optimizations of the this purely geometric model are performed for BCC, A15, and a broader array of competing Frank
Kasper structures. These results, which we compare to SCFT studies, shed a critical light on the relative importance of optimal area vs. optimal stretching vs.
optimal volume partitioning among cells in selecting among complex sphere phases, and further, suggests previously unstudied candidate phases.
8:48AM A16.00003 Coupling mesodomain positional ordering to intra-domain orientational
ordering in block copolymer assembly , CHRISTOPHER BURKE, ABHIRAM REDDY, ISHAN PRASAD, GREGORY GRASON,
UMass Amherst Block copolymer (BCP) melts form a number of symmetric microphases, e.g. columnar or double gyroid phases. BCPs with a block
composed of chiral monomers are observed to form bulk phases with broken chiral symmetry e.g. a phase of hexagonally ordered helical mesodomains. Other
new structures may be possible, e.g. double gyroid with preferred chirality which has potential photonic applications. One approach to understanding chirality
transfer from monomer to the bulk is to use self consistent field theory (SCFT) and incorporate an orientational order parameter with a preference for handed
twist in chiral block segments, much like the texture of cholesteric liquid crystal. Polymer chains in achiral BCPs exhibit orientational ordering which couples to
the microphase geometry; a spontaneous preference for ordering may have an effect on the geometry. The influence of a preference for chiral polar (vectorial)
segment order has been studied to some extent, though the influence of coupling to chiral tensorial (nematic) order has not yet been developed. We present
a computational approach using SCFT with vector and tensor order which employs well developed pseudo-spectral methods. Using this we explore how tensor
order influences which structures form, and if it can promote chiral phases.
9:00AM A16.00004 Process-accessible structures in block copolymers1 , MARCUS MUELLER, DE-WEN

SUN , Georg-August University, Goettingen, Germany Process-directed assembly copolymers refers to thermodynamic processes that reproducibly direct the
kinetics of structure formation from an initial, unstable state into a selected metastable structure. Specifically we investigate the spontaneous structure formation
of ACB triblock copolymers after a rapid transformation of the middle block C from A to B. This prototypical process (e.g., photochemical transformation),
which occurs on a time scale faster than the molecular relaxation time, convert the initial equilibrium structure of the AAB block copolymer into a well-defined
but unstable structure of the ABB copolymer. The spontaneous structure formation that ensues from this unstable state becomes trapped in a metastable
morphology, and we systematically explore, which metastable structures can be fabricated by varying the block copolymer composition of the initial and final
state. In addition to the equilibrium structures linear diblock copolymers we find 6 metastable periodic structures, inter alia, Schoens F-RD periodic minimal
surface. Generally, we observe that the metastable structure of the ABB copolymer possesses the same symmetry as the initial equilibrium structure of the AAB
material.
1 DFG Mu1674/14-1
9:12AM A16.00005 Stability of sphere-forming phases in diblock copolymers: Assessment of

lattice-partition theories , AKASH ARORA, FRANK S. BATES, KEVIN D. DORFMAN, Department of Chemical Engineering and Materials
Science, University of Minnesota - Twin Cities, Minnesota, USA The recent experimental discovery of a Frank-Kasper phase in block copolymers has
significantly altered our understanding of the sphere-forming region of the phase diagram. The phase possesses a large tetragonal unit cell containing 30
particles of different shapes and sizes, arranged in three different coordination environments. Although self-consistent field theory (SCFT) calculations have
successfully identified the importance of conformational asymmetry on the relative stability of body-centered cubic (BCC) and the phase, the dependence
of stability of the phase to its space-filling or lattice-partition principles remains an open question. In this study, we examine different geometrical theories
in literature that attempt to predict the stable phase directly from the shapes and sizes of different Wigner-Seitz cells comprising the lattice. Specifically, we
compare the predictions from these theories for four phases, fcc, bcc, , and A15 in diblock copolymers, to the results of SCFT calculations over a wide range of
the sphere-forming region of the phase diagram. Our results bring to the fore both the successes and failures of purely geometric theories to predict the relative
stability of these phases in diblock copolymers.
9:24AM A16.00006 Role of Polymer-grafted Nanoparticle Interactions in Supercrystal Self-

Assembly1 , NATHAN HORST, CURT WALTMANN, Department of Materials Science and Engineering, Iowa State University and Ames Lab, ALEX
TRAVESSET, Department of Physics and Astronomy, Iowa State University and Ames Lab Many successful strategies are available for the programmable
self-assembly of nanoparticle superlattices. In this talk, we discuss the the case of nanoparticles with grafted polymer ligands. For very short polymers, the
phase diagram is rationalized by borrowing results from hard-sphere packing models. Although a clear correlation exists between the maximum of the packing
fraction of hard spheres and supercrystal equilibrium phases found experimentally, these systems are flexible, which leads to clear deviations from the sphere
packing model. Using theoretical and computational models, we present an investigation of the interactions of polymer-grafted nanoparticles, focusing on the
role of the rigidity of the chain, and how it affects the resulting two and three-dimensional superlattice structures. Comparison with an experimental system of
gold nanoparticles grafted with polyethylene glycol is also presented.
1 Supported by the U.S. Department of Energy (U.S. DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Ames
Laboratory is operated for the U.S. DOE by Iowa State University under Contract No. DE-AC02-07CH11358.
9:36AM A16.00007 Direct Nanoscopic Imaging of Mesophase Formation from Anisotropic

Nanoparticles , ZIHAO OU, Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, ZIWEI WANG, ERIK
LUIJTEN, Department of Materials Science and Engineering, Northwestern University, QIAN CHEN, Department of Materials Science and Engineering, University
of Illinois at Urbana-Champaign We utilize the emergent nanoscopic imaging technique, liquid phase transmission electron microscopy, to suggest a paradigm
shift from imaging the dynamics and transformations of micron-sized systems to nanoscale objects in liquids. Here highly anisotropic nanoparticles are used as
a prototypical system and are observed to assemble into a non-trivial mesophase, a plastic crystal with positional order and orientational disorder which has
been predicted to be impossible for this shape using hard colloidal models. With a combination of direct imaging and Monte Carlo simulation, we show that
the nanoscale non-hard interactions render configurational entropy sufficient to randomize nanoparticle orientations and induce the crystallization into a 3D
hierarchical plastic crystal. The long-standing hypothesized kinetic intermediates in nanoscale crystallization is also visualized and analyzed for the first time.
9:48AM A16.00008 Chiral Liquid and Liquid Crystal Phases from Achiral Molecules1 , GORAN
UNGAR, HUANJUN LU, XIANGBING ZENG, University of Sheffield, Sheffield, UK, CHRISTIAN DRESSEL, CARSTEN TSCHIERSKE, Martin Luther University,
Halle, Germany There is a growing number of examples where chirality in mesophases is induced in non-chiral compounds, due to the mesophase structure
(C. Tschierske, G. Ungar , ChemPhysChem 2016, 17, 9.). The induced chirality often emerges due to synchronized selection of one of the two enantiomeric
conformers of a bistable molecule that are separated by a sizeable but not unsurmountable energy barrier. Recent studies have revealed more complex and
puzzling cases. Thus it was found that some long known cubic liquid crystal phases are always optically active, while others, like the double gyroid, often
appearing in the same non-chiral compound, never are (C. Dressel et al., Angew. Chem. Int. Ed., 2014, 53, 13115). Even more puzzling is the recent discovery
of a liquid phase, Iso*, containing no chiral molecules and having no long range positional or orientational order whatsoever, yet displays strong optical activity.
The induced chirality in such a liquid develops over virtually unlimited distances (C. Dressel et al., Nat. Chem. 2014, 6, 971). The nature of these and some
new phases and of their transitions will be discussed.
1 Funding is acknowledged from EPSRC, DFG and Leverhulme Trust

10:00AM A16.00009 Bottom-up preparation and structural study of monodispersed lipid par-
ticles with internal structure1 , HOJUN KIM, ALANA ALFECHE, CECILIA LEAL, University of Illinois at Urbana-Champaign Lipid based
nanoparticles having internal bicontinuous cubic phases, also known as cubosomes, are becoming increasingly interesting drug delivery platforms. Compared
to the liposomes, they offer an augmented surface area for drug encapsulation. However, this simple argument is insufficient to explain the cellular delivery
performance of cubosomes compared to other lipid-based nanoparticles. One could argue that their topology facilitates membrane fusion and endosomal escape
but at the moment the exact mechanism of cubosome cellular internalization and endosomal escape is still unknown. This is partially because the practical
use of cubosomes has been limited due to hurdles of uncontrollable size and shape distributions. The conventional top-down preparation methods (sonica-
tion/homogenization) yield large and polydisperse particles. In this presentation we introduce a new system based on microfluidic devices to prepare small
(200 nm) and monodisperse cubosomes with a quality not possible using conventional methods. With this approach, we successfully prepared spherical and
monodisperse cubosomes (PDI: 0.01) with and without drug loading. To characterize the cubosomes and the formation mechanisms, we utilize Small Angle
X-ray Scattering (SAXS) and Cryogenic TEM.
1 We acknowledge the funding source as a NIH
10:12AM A16.00010 MD Simulations of the Mesostructure Phase of Microspheres at an Air-

Water Interface , ROY M. LINDSAY, DANIEL W. SINKOVITS, Univ of Wisconsin, Stout The interaction between like-charged particles in a
bulk-phase system is adequately described by the standard Derjaguin-Landau-Overbeek-Verwey (DLVO) theory, but the interactions between particles trapped
at an interface cannot be readily described by DLVO theory. Theoretical and experimental research over the past three decades has elucidated the dominant
phenomena governing these interactions, but puzzles remain, including an experimentally observed mesostructure phase. In this project, we introduce a 4-
term pair potential function in the molecular dynamics simulation to incorporate both short and long range repulsive and attractive forces. We reproduce an
experimentally observed surface-area isotherm, and we attempt to reveal the dominant forces governing the formation of the mesostructure phase in these
interfacial particle arrays.
10:24AM A16.00011 Patterns on Pollen: a polysaccharide phase transition process , ASJA RADJA,
MAXIM LAVRENTOVICH, ERIC HORSLEY, RANDALL KAMIEN, ALISON SWEENEY, University of Pennsylvania Pollen grains are famous for the beauty
and diversity of the micron-scale patterns decorating their tough outer coating. These patterns are extraordinarily robust and reproducible within a species, yet
different species have extremely variable patterns. Previously, we showed that these patterns could result from a first-order phase transition on a sphere, and
this mechanism also informs the pattern reproducibility within a species as well as variation across species. Here we present micrographic evidence that the
phase-transitioning material responsible for pattern formation is a polysaccharide mesh deposited on the cell surface prior to pattern development. We found
that the phase transition of this material creates the negative spatial template of the final pattern observed on the mature cell. We also analyzed the various
monosaccharide components of the polysaccharide mesh of two different species (and therefore pattern types) to investigate the linkage between a species
polysaccharide composition and its phase behavior. Finally, we calculated a phase diagram of possible pollen patterns given the theoretical statement of pattern
formation in our previous work, and discussed how parameters from the existing theory map to the biological materials we observe.
10:36AM A16.00012 Packing Structures of Soft Particles by Compression , SANGWOO LEE, LIWEN
CHEN, Rensselaer Polytech Inst Recent discovery of Frank-Kasper phases in self-assembling materials stimulates exploration of new crystal structure to
understand the origin of the complex packing structures nature selects. We investigated packing structures by block copolymer micelles in an aqueous/organic
solvent mixture. The micellar solution showed two phase states of globular polymer phase and liquid phase containing homogeneously dispersed polymeric
micelles. The micelles developed a close-packed order which transforms into a Frank-Kasper C14 phase as the concentration of block copolymer surfactant
increases. This transition aligns with the sphericity criteria.
10:48AM A16.00013 TOPOLOGICAL CRYSTALS , SATOSHI TANDA1 , Dept. of Applied Physics, Hokkaido Univ.
We report the discovery of Mobius, Figure-8, Hopf-link Crystals in NbSe3[1,2]. We reveal their formation mechanisms of which two crucial components are the
spherical selenium (Se) droplet, which a NbSe3 fiber wraps around due to surface tension, and the monoclinic (P2(1)/m) crystal symmetry inherent in NbSe3,
which induces a twist in the strip when bent. Our crystals provide a non-fictitious topological Mobius world governed by a non-trivial real-space topology.
We classified these topological crystals as an bridge between condensed matter physics and mathematics using concept of embedding. Moreover, we have
investigated physical properties on the loop CDW systems. We discovered results by measurement of topological Ahoronov-Bohm interference effect of CDW,
Shapiro steps utilizing high-frequency resistance, , and synchrotron X-ray diffraction. We will introduce a new perspective from these results of topological
crystals studies[3,4,5].
[1] S. Tanda,et.al., Nature 417, 397 (2002).
[2]T.Matsuura,et.al., PRB 73, 165118 (2006).
[3] J. Ishioka, et.al.,PRL 105, 176401 (2010)
[4] Aharonov-Bohm effect in charge-density wave, M. Tsubota, K. Inagaki, T. Matsuura and S. Tanda, Europhys. Lett. 97, 57011 (2012)
[5]K. Inagaki,et.al.,PRB 93, 075423 (2016)
1 Invited by Proffessor Mark Dennis

Session A17 GSOFT: Liquid Crystals I - Nematics, Cholesterics. Skyrmions 276 - Luz J Martinez-
Miranda, University of Maryland
8:00AM A17.00001 Even Numbered Methylene-Linked LC Dimers in Magnetic Field1 , MATTHEW

MURACHVER, S. M. SALIIL, CPIP & LCI, S. N. SPRUNT, J. T. GLEESON, Physics Department, Kent State University, A JAKLI, Chemical Physics
Interdisciplinary Program & Liquid Crystal Institute, Kent State Univ, Kent Ohio Recently thermotropic liquid crystals composed of dimers with odd
number methylene linkages showed an anomalously large (up to 13C in B=25T) increase of the isotropic nematic phase transition. [1] This shift is orders
of magnitude higher than Landau theory with realistic physical constants would suggest. Motivated by these results, here we studied dimers with even
numbered methylene linkages which exhibit a linear shape & nematic order. Even dimers contrast their odd-numbered counterparts in phase sequence &
range of magnetic enhancement. We propose, in contrast with conventional calamitic nematogens, dimeric molecules have a rich spectrum of confirmations
with varying magnetic susceptibility. Under high magnetic fields both ordered states & lower molecular bend angles are promoted. Research chemicals pro-
vided in collaboration with Georg Mehl (University of Hull) Gabi Tauba (Otto von Guericke University Magdeburg) Hao Wang (CPIP, KSU) Quan Li (CPIP, KSU)
1. Salili, S. M., Tamba, M.-G., Sprunt, S. N., Welch, C., Mehl, G. H., Jkli, A., and Gleeson, J. Physical Review Letters 116, (2016): 217801.
1 Thiswork was supported by the National Science Foundation (Grant No. 1307674 & 1506018) Measurements at National High Magnetic Field
Laboratory supported by the NSF Grant No. DMR- 115749.
8:12AM A17.00002 Dynamics and morphology of rigid and deformable shells in a nematic
liquid crystal , ARTHUR EVANS, MICHAEL GRAHAM, SAVERIO SPAGNOLIE, Univ of Wisconsin, Madison When immersed in a nematic liquid
crystal, colloids force topological defects to nucleate in the bulk director field. These defects, and the interactions between particles, are known to lead to
assembly of complex structures. Much less is known regarding the dynamics of colloidal particles, and the effects of particle elasticity on assembly and interaction
properties. In this talk I will present an immersed boundary method that models fully three-dimensional hydrodynamics of particles in a nematic liquid crystal,
for both rigid body motion and deformable shells. For rigid body motion, viscous anisotropy, coupled with the dynamic interactions that occur in the case of
strong anchoring or high Ericksen number, yield results for the linear and nonlinear microrheology of colloids. Additionally, soft membranes such as vesicles
or polymerosomes may be deformed by the strong anchoring of liquid crystals; in this case, the defect structure affects long range interactions between soft
particles, and also the final morphology of the membranes themselves.
8:24AM A17.00003 Electron density distribution of symmetric liquid crystal dimer linked by
flexible alkyl chain1 , DENA MAE AGRA-KOOIJMAN, MICHAEL FISCH, Kent State University, Kent, OH, GAUTAM SINGH, Amity University,
Noida, India, MUTHUKUMARASWAMY VENGATESAN, JANGKUN SONG, Sungkyunkwan University, Suwon, Republic of Korea, SATYENDRA KUMAR,
University at Albany, Albany, NY The results of x-ray scattering study combined with electron density distribution of a symmetric liquid crystal dimer linked
by flexible chains, specifically 1,7-bis(4-cyanobiphenyl-4-yl) heptane (CB7CB) provide compelling new insights into the molecular organization in the nematic
(N) and twist-bend nematic (NT B ) phases. The electron density () of the liquid crystal molecule has customarily been assumed to be uniform rather than a
function of distance, (z) along the molecular axis. We introduce a functional model of the electron density using Gaussian distribution for different parts of
the molecule. The observed diffraction peak at d 0.41L (L, molecular length) expected to appear at d L, is found to primarily arise from the form factor,
F(q) = |f (q)|2 where f (q) is the Fourier transform of (z). Modeling the functional form of (z) was verified in the N phase of different rod-like molecules,
with and without intercalation. The results further suggest that there is no intercalation of the dimer molecules in the N and NT B phases.
1 Supported by US NSF under grant NSF-DMR-1410649 and the National Research Foundation of Korea grant MSIP (No. 2014R1A2A1A11054392)
8:36AM A17.00004 Triggered Release of Dispersed Microdroplets from Anisotropic Fluids ,

YOUNG-KI KIM, XIAOGUANG WANG, EMRE BUKUSOGLU, PRANATI MONDKAR, NICHOLAS L. ABBOTT, Department of Chemical and Biological
Engineering, University of Wisconsin-Madison In contrast to isotropic fluids, molecules within nematic liquid crystals (NLCs) exhibit long-range orientational
order (defined by a so-called director) that leads to elasticity. Micrometer-sized droplets dispersed in NLCs typically strain the director and generate topological
defects. Consequently, microdroplets experience strong repulsive forces (elastic repulsion) near NLC interfaces, leading to their sequestration within the bulk
of the phase. In this presentation, we will describe how the elasticity and phase behavior of NLCs can be used to trigger the escape of microdroplets. We will
demonstrate that the release of sequestered microdroplets from NLC can be triggered by elastic repulsive forces that transport droplets ahead of an interface
generated by nematic-isotropic phase transition. Alternatively, we will describe strategies to release microdroplets by tuning the elasticity of NLCs to permit
buoyant or interfacial forces to override their sequestration. These mechanisms can be triggered both thermally and isothermally. Theoretical descriptions of
these mechanisms establish their applicability to gas, liquid and solid microphases. These results hint at potential applications for drug delivery, sensors, and
microfluidics.
8:48AM A17.00005 Amphiphile-Induced Reorganization of Nematic Liquid Crystals at Aque-

ous Interfaces , AMIN RAHIMI, HADI RAMEZANI-DAKHEL, Univ of Chicago, JOEL PENDERY, NICHOLAS ABBOTT, university of wisconsin, JUAN
DE PABLO, Univ of Chicago, PROF JUAN DE PABLO TEAM, PROF NICHOLAS ABBOTT COLLABORATION Recent studies have shown that ordering
transitions in 4-cyano-4-pentylbiphenyl (5CB) molecules can be triggered by the self-assembly of specific amphiphiles near a flat aqueous-LC interface. In the
absence of adsorbed amphiphiles, LC molecules adopt a parallel orientation at the aqueous interface. Self-assembly of amphiphile molecules at the LC-aqueous
interface triggers a spontaneous reorientation of the LC at the aqueous interface. A number of observations indicate that the hydrophilic headgroup of the
surfactant has marginal effect on the orientation of 5CB whereas the aliphatic tail structure, length, and conformation greatly affect the ordering of the LC.
The structural reorganization of liquid crystals at aqueous interfaces has been primarily ascribed to a weakening of the surface anchoring strength induced by
amphiphile molecules. Such explanations, however, have only been supported by a posteriori microscopic observations. The underlying mechanism of such an
ordering transition and the effect of amphiphile structure remain poorly understood. Here, we study the nature of molecular interactions between amphiphiles,
5CB, and water to understand the mechanism of ordering transitions using atomistic molecular dynamics simulations.
9:00AM A17.00006 A static elastic theory for usual, chiral, and twist-bend nematic liquid
crystals orderings , LUIZ ROBERTO EVANGELISTA, MICHELY P ROSSETO, Universidade Estadual de Maringa, ROBERTA RARUMY RIBEIRO
DE ALMEIDA, RAFAEL SOARES ZOLA, Universidade Tecnologica Federal do Parana, GIOVANNI BARBERO, Politecnico di Torino, IOANNIS LELIDIS,
University of Athens To describe the elastic properties of the twist-bend nematic (NTB ) phase, a continuum description is proposed to tackle the orientational
properties of the nematic, cholesteric, and twist-bend nematic phase. The elastic energy density is an extension of the usual Frank elastic energy density, by
including an extra element of symmetry represented by the axis t, allowing periodic distortions. This general energy density indicates the stability of at least
three phases allowed by the elements of symmetry and can be faced as a framework to study the static distortion in the nematic ordering. The study of
order transitions reveals a periodically modulated structure which appears as a ground state, exhibiting a twist-bend molecular organization. Similar arguments
demonstrate that the nematic twist-bend NTB phase is indeed a heliconical structure. It is possible to show analytically that the pitch of this structure is in the
nanometric range, in agreement with experimental observations.
9:12AM A17.00007 Electrokinetics of Colloidal Particles in Nematic Liquid Crystals , CHRISTOPHER

CONKLIN, JORGE VINALS, Univ of Minn - Minneapolis Colloidal particles in a liquid crystalline matrix present a large variety of self-assembly behaviors
through long range elastic interactions and topological constraints. When subjected to electric fields, electrokinetic effects provide an additional mechanism for
colloidal particle interaction and manipulation. We present theoretical and numerical results of induced charge distributions, stresses, and fluid motion when
colloidal particles are suspended in a nematic liquid crystal thin film that is subjected to an applied, uniform AC field. In our study, spatial charge separation
and the resulting electrokinetic forces are due to anisotropic ionic mobilities and liquid crystal permittivity. We also include the effects of backflows on a
time-dependent director orientation, which allows for the study of electrokinetic flows at non-negligible Ericksen number. The interplay between elastic and
electrokinetic effects leads to new and complex interactions between colloidal particles.
9:24AM A17.00008 Magnetically tunable selective reflection of light by heliconical cholesterics
, SEYYED MUHAMMAD SALILI, JIE XIANG, HAO WANG, QUAN LI, Chemical Physics Interdisciplinary Program & Liquid Crystal Institute, Kent State
University, Kent, Ohio 44242, USA, DANIEL ALEXANDER PATERSON, JOHN STOREY, CORRIE IMRIE, Department of Chemistry, University of Aberdeen,
AB24 3UE Scotland, United Kingdom, OLEG LAVRENTOVICH, Chemical Physics Interdisciplinary Program & Liquid Crystal Institute, Kent State University,
Kent, Ohio 44242, USA, SAMUEL SPRUNT, JAMES GLEESON, Department of Physics, Kent State University, Kent, Ohio 44242, USA, ANTAL JAKLI,
Chemical Physics Interdisciplinary Program & Liquid Crystal Institute, Kent State University, Kent, Ohio 44242, USA, LCI KENT GROUP TEAM, PHYSICS
KENT GROUP TEAM, ABERDEEN GROUP TEAM We present studies of chiral nematic liquid crystals composed of flexible dimer molecules subject to
large dc magnetic fields between 0 and 31 T. We observe that these fields lead to selective reflection of light depending on temperature and magnetic field. The
band of reflected wavelengths can be tuned from ultraviolet to beyond the IR-C band. A similar effect induced by electric fields has been presented previously,
and was explained by a field-induced oblique-heliconical director deformation. The use of magnetic field here instead of electric field allows precise measurements
of some material constants and holds promise for wireless tuning of selective reflection. References [1] S. M. Salili, J. Xiang, H. Wang, Q. Li, D. A. Paterson,
J. M. D. Storey, C. T. Imrie, O. D. Lavrentovich, S. N. Sprunt, J. T. Gleeson, and A. Jakli, Phys. Rev. E 94, 042705 (2016).
9:36AM A17.00009 Contact Topology and Cholesteric Liquid Crystals1 , THOMAS MACHON, Univ of
Pennsylvania, GARETH ALEXANDER, University of Warwick Understanding the topological aspects of cholesteric liquid crystals has long stood as a
challenge, with the standard homotopy theoretic techniques well-known to be both incomplete and conceptually flawed. We show how contact topology supplies
a natural language in which one can describe and understand the many chiral structures observed in cholesterics, with familiar structures such layers, dislocations
and double twist cylinders becoming essential topological objects in the theory. Using these techniques we establish the topological classification of cholesteric
textures in a variety of domains, in particular we show how the mathematical concept of overtwistedness necessarily leads to the existence of topological solitons
in cholesterics which have no analogue in non-chiral systems. Finally, we discuss the structure and topology of disclination loops in this context and sketch a
connection between their entanglement and exotic topological invariants from contact homology theories.
1 Work funded by the EPSRC (A.MACX.0002), Simons Foundation and NSF (DMR97-32963)
9:48AM A17.00010 Total Reflection in Cholesteric Liquid Crystal Cells Using Optical Trans-
mission Grating Windows , IGHODALO IDEHENRE, VINCENT TONDIGLIA, TIMOTHY BUNNING, DEAN EVANS, Air Force Research
Laboratory We present experimental and simulated results of utilizing optical transmission gratings to achieve total reflection in cholesteric liquid crystal
systems. Total reflection occurs when the light incident upon a cholesteric liquid crystal cell at certain angle, is totally reflected regardless of the polarization
state. Experimental as well as numerical studies using Bloch wave analysis have shown that a relatively steep angle of incidence with respect to the helical axis
(>55 degrees) is required to achieve strong polarization independent (near 100%) total reflection. We propose the use of transmission grating windows as a
means of introducing high angular incidence into the cholesteric liquid crystal region while using optical inputs at normal incidence to the windows. We analyze
the total reflection behavior of these cells numerically using Fourier optical theory and 4 x 4 matrix method to simulate the angular and wavelength spectrum
of the cell. The numerical simulations are then compared against experimental results.
10:00AM A17.00011 A change in stripes for cholesteric shells via modulated anchoring1 , LISA
TRAN, MAXIM LAVRENTOVICH, University of Pennsylvania, GUILLAUME DUREY, ALEXANDRE DARMON, ESPCI, MARTIN HAASE, Rowan University,
NINGWEI LI, DAEYEON LEE, KATHLEEN STEBE, RANDALL KAMIEN, University of Pennsylvania, TERESA LOPEZ-LEON, ESPCI Many of the patterns
found in biological systems are also found to self-assemble into cholesteric liquid crystal (CLC) systems. In this work, we probe the effect of varying the
perpendicular anchoring strength of a CLC that is confined to a spherical shell. The shell geometry gives the confinement and curvature conditions for the
formation of a rich array of meta-stable states, revealing an unexplored region between degenerate parallel anchoring and strong perpendicular anchoring. We
modulate the anchoring strength in experiments with two methods: by adjusting the surfactant concentration or, interestingly, by varying the temperature. We
find two states not previously reported for CLC shells: a Bouligand arches state, where larger, lateral stripes on the shell can be filled with smaller, longitudinal
substripes, and a focal conic domain (FCD) state, where thin stripes wrap into at least two, topologically required, double spirals. We use a Landau-de Gennes
model of the CLC to simulate the director configurations of these states. This work identifies the Bouligand arches state in CLC shells and builds upon the
existing knowledge of cholesteric FCDs, structures that not only have potential for use as intricate, self-assembly blueprints but are pervasive in biological
systems.
1 UPENN MRSEC NSF DMR11-20901; ANR Grant 13-JS08-0006-01; IPGG Program ANR-10-IDEX 0001-02 PSL and ANR-10-EQPX-31
10:12AM A17.00012 Properties of polymer stabilized cholesteric liquid crystals in the oblique
helicoidal state , MARIACRISTINA RUMI, TIMOTHY WHITE, TIMOTHY BUNNING, Air Force Rsch Lab - WPAFB Dimeric liquid crystal
molecules, constituted by two rigid units linked by a flexible spacer, exhibit different phase behavior and properties when the spacer has an odd number of
methylene units, which imposes a bent shape onto the molecules, relative to monomeric analogues and dimers with even spacers. It has been shown that, when
mixed with chiral dopants, these dimeric mesogens can assume an oblique helicoidal conformation of the director under the influence of an electric field directed
along the helical axis. This conformation is similar to that of the twist-bend nematic phase, but with pitch controlled by the chiral dopant concentration. We
are investigating how the introduction of a polymer network in dimer-containing cholesteric liquid crystals can be used to change and control the equilibrium
states of the system, the range of existence of the oblique helicoid state, and the response to external stimuli. Comparison of the system properties with and
without a polymer network can provide information on the relative role of boundary conditions, anchoring strength, and elastic energy in stabilizing an oblique
helicoid arrangement of the director and in determining which textures it can assume.
10:24AM A17.00013 Optical patterning and dynamics of torons and hopfions in a chiral ne-
matic with photo-tunable equilibrium pitch , HAYLEY SOHN, PAUL ACKERMAN, IVAN SMALYUKH, Univ of Colorado - Boulder
Three-dimensional (3D) topological solitons arise in field theories ranging from particle physics to condensed matter and cosmology. They are the 3D coun-
terparts of 2D skyrmions (often called baby skyrmions), which attract a great deal of interest in studies of chiral ferromagnets and enable the emerging field
of skyrmionics. In chiral nematic liquid crystals, the stability of such solitons is enhanced by the chiral mediums tendency to twist the director field describing
the 3D spatial patterns of molecular alignment. However, their experimental realization, control and detailed studies remain limited. We combine experimental
realization and numerical modeling of such light-responsive solitonic structures, including elementary torons and hopfions, in confined chiral nematic liquid
crystals with photo-tunable cholesteric pitch. We show that the optical tunability of the pitch allows for using low-intensity light to control the soliton stability,
dimensions, spatial patterning and dynamics.
10:36AM A17.00014 Topology and energetics of skyrmions in chiral liquid crystals1 , AYHAN
DUZGUN, JONATHAN SELINGER, Kent State Univ - Kent, AVADH SAXENA, Los Alamos National Laboratory Skyrmions are localized topological defects
in the orientation of an order parameter field, without a singularity in the magnitude of the field. For many years, such defects have been studied in the context
of chiral liquid crystalsfor example, as bubbles in a confined cholesteric phase or as double-twist tubes in a blue phase. More recently, skyrmions have been
investigated extensively in the context of chiral magnets. In this talk, we compare skyrmions in chiral liquid crystals with the analogous magnetic defects.
Through simulations based on the nematic order tensor, we model both isolated skyrmions and periodic defect lattices. We determine how the topology and
energetics of these defects are affected by easy-axis or easy-plane anisotropy, and by local biaxiality of the liquid-crystal order.
1 Supported by NSF Grant No. DMR-1409658.
10:48AM A17.00015 Generating arrays of defect arcs, loops, stripes and Skyrmions in liquid
crystals1 , SAJEDEH AFGHAH, YUBING GUO, MIAO JIANG, OLEG LAVRENTOVICH, QI-HUO WEI, JONATHAN SELINGER, ROBIN SELINGER, Kent
State University Using both simulation and experiment, we demonstrate that an ordered array of defect structurese.g. disclination arcs and loopscan
be created in a nematic liquid crystal cell by patterning the confining substrates with non-uniform surface anchoring. We study liquid crystal cells with a lattice
of topological point +/- (1/2) or +/-1 defects in the anchoring pattern on one or both substrates. We find an ordered array of disclinations connecting pairs
of point defects along one substrate or between substrates. Simulation studies are compared to experimental results. We also perform analytical calculations to
model defect patterns in cholesteric liquid crystals confined in thin cells with uniform homeotropic anchoring. We examine formation of a lattice of Skyrmions or
a lattice of stripes, optimize the structure and spacing of each pattern, and determine which structure minimizes the free energy for a given cell thickness. We
find that, as the inverse pitch of the liquid crystal increases, the resulting defect structure goes from uniformly homeotropic to a Skyrmion lattice and then to a
stripe lattice. Results are compared to recent experiments and simulations [Y. Guo, S. Afghah, J. Xiang, O.D. Lavrentovich, R.L.B. Selinger, and Q.H. Wei,
Soft Matter 12 (29), 6312 (2016). ]
1 Supported by NSF DMR-1409658, DMR-1507637, and CMMI-1436565.

Session A18 DCMP: Metals Modeling Phase Transitions and Application 277 - Oleg Matveev, George-
town University
8:00AM A18.00001 Pressure-induced core-level crossing transitions in 5d metals.1 , IGOR ABRIKOSOV,

Linkping University, Sweden and NUST MISIS, Russia Considering hexagonal closed-packed Os compressed to over 770 GPa, we discuss the anomaly
observed experimentally in the behavior of the unit cells parameters ratio c/a at about 440 GPa. We argue that the anomaly is related to a new type of
electronic transition, the core level crossing (CLC) transition, associated with interactions between the core electrons induced by pressure [1]. By carrying out
a systematic theoretical study for all metals of the 5d series (Hf, Ta, W, Re, Os, Ir, Pt, Au) we have found that the CLC transition is a general effect for this
series of metals. While in Pt it occurs at 1500 GPa, at a pressure substantially higher than in Os, in Ir it occurs already at 80 GPa. Moreover, we predict that
in Re the CLC transition may take place already at ambient pressure. We explain the effect of the CLC and analyze the shift of the transition pressure across
the series within the Thomas-Fermi model. In particular, we show that the effect has many common features with the atomic collapse in rare-earth elements
[2]. [1] L. Dubrovinsky et al., Nature 525, 226229 (2015). [2] A. A Tal et al., Phys. Rev. B 93, 205150 (2016).
1 TheSwedish Research Council (VR) Grant No. 2015-04391 and the grant from the Ministry of Education and Science of the Russian Federation (Grant
No. 14.Y26.31.0005) are gratefully acknowledged
8:12AM A18.00002 Finite Size Scaling of the First Order Transition of Molecular Systems ,
KA MING TAM, BRIAN NOVAK, NICHOLAS WALKER, DOREL MOLDOVAN, MARK JARRELL, Louisiana State University The calculation of the
melting temperature remains an important challenge in the simulation of molecular systems. The conventional method based on stabilizing the co-existence of
liquid and solid phases requires rather large system sizes. This is problematic for ab-initio simulations as they are often restricted to small systems of a couple
hundreds of atoms. The first order transition, which melting is a prominent example, has been studied in the context of other statistical physics models. We
employ some of these techniques to predict the melting point. A key concept of understanding the phase transition is in the energy distribution. We study the
energy distribution of molecular systems by calculating the ratios of different cumulants. They show behaviors expected for the first order transition and thus
finite size scaling can be used to extract the transition temperature. In contrast to the conventional co-existence method, large system sizes are not necessary.
The prediction can be systematically improved by better sampling of the energy distribution, and efficiently utilizes parallel simulations.
8:24AM A18.00003 Resolving the structure and properties of 1 -Cr-Ni-Al for high temperature
protective applications1 , J. W. SIMONSON, J. E. NICASIO, H. ILYAS, J. PABLA, Department of Physics, Farmingdale State College, K.
HORVAT, Department of Mechanical Engineering Technology, Farmingdale State College, J. C. MISURACA, JEOL USA, Inc. Increasing the temperature of
the steam in turbine power plants enhances thermal efficiency while reducing CO2 emissions. Exposed steel components, however, must be coated to withstand
the harsh environments present in next-generation advanced ultra-supercritical plants. Proposed coating materials must exhibit low density, high hardness,
high toughness, excellent oxidation resistance, and low thermal conductivity. With an eye towards satisfying this diverse array of requirements, we report the
properties of the so-called 1 phase of Cr-Ni-Al. We resolve the previously controversial composition and crystal structure of this material. The complex structure
is composed of distorted icosahedra and octahedra of Al, with nearest-neighbor transition metal-Al bond lengths as short as 2.4 A, far shorter than typical
distances in Ni-Al and Cr-Al binaries. Accordingly, Vickers hardness is 6.88 0.13 GPa, as hard as extra-high-hardness armor plating at only 45% the density.
We discuss these properties in light of the result of transport and oxidation resistance measurements. The apparent dependencies of these properties on crystal
structure suggests new criteria for materials research.
1 Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund, for support of this research under contract
56764-UNI10.
8:36AM A18.00004 Sensitivity of Force Fields on Mechanical Properties of Metals Predicted by
Atomistic Simulations , SEYED MOEIN RASSOULINEJAD-MOUSAVI, YUWEN ZHANG, Department of Mechanical and Aerospace Engineering,
University of Missouri, Columbia, Missouri 65211, USA Increasing number of micro/nanoscale studies for scientific and engineering applications, leads to
huge deployment of atomistic simulations such as molecular dynamics and Monte-Carlo simulation. Many complains from users in the simulation community
arises for obtaining wrong results notwithstanding of correct simulation procedure and conditions. Improper choice of force field, known as interatomic potential
is the likely causes. For the sake of users assurance, convenience and time saving, several interatomic potentials are evaluated by molecular dynamics. Elastic
properties of multiple FCC and BCC pure metallic species are obtained by LAMMPS, using different interatomic potentials designed for pure species and their
alloys at different temperatures. The potentials created based on the Embedded Atom Method (EAM), Modified EAM (MEAM) and ReaX force fields, adopted
from available open databases. Independent elastic stiffness constants of cubic single crystals for different metals are obtained. The results are compared with
the experimental ones available in the literature and deviations for each force field are provided at each temperature. Using current work, users of these force
fields can easily judge on the one they are going to designate for their problem.
8:48AM A18.00005 Properties of liquid Ti alloys from electrostatic levitation experiments and
simulation1 , BRIAN NOVAK, Department of Mechanical and Industrial Engineering, Louisiana State University, Baton Rouge, LA 70803, JONATHAN
RAUSH, Department of Mechanical Engineering, University of Louisiana at Lafayette, Lafayette, LA 70503, XIAOMAN ZHANG, DOREL MOLDOVAN, WENJIN
MENG, SHENGMIN GUO, Department of Mechanical and Industrial Engineering, Louisiana State University, Baton Rouge, LA 70803 Accurate thermophysical
property data for liquid metals and alloys are important for the development of realistic simulations of laser-based 3D printing processes. We are using the
container-less electrostatic levitation (ESL) method, molecular simulation, and CALPHAD calculations to obtain such data for Ti alloys. We performed vacuum
ESL measurements of viscosity and surface tension with an oscillating drop technique at NASA MSFC on molten elemental Ti, Ti-xAl binaries (x = 0-10
wt%), Ti-6Al-4V, and Ti-6Al-4V-10Mo which showed improved mechanical properties compared with traditional Ti alloys. We also used classical molecular
simulations to obtain viscosities and surface tensions for Ti-xAl. Pair distribution functions, diffusivities, and vapor pressures were also obtained from simulations.
The simulated viscosities and surface tensions for pure Ti agree well with the ESL data while the Ti-xAl viscosities have the same trends as the ESL data, but
not quantitative agreement. Chemical activity and Gibbs free energy of Ti-10Al were generated using the CALPHAD technique and compared to experimental
values.
1 Supported by the National Science Foundation through cooperative agreement OIA-1541079 and the Louisiana Board of Regents.
9:00AM A18.00006 Residual Stress Analysis in Welded Component.1 , SHAHAB ROUHI, SANICHIRO
YOSHIDA, Southeastern Louisiana University, FUMIYA MIURA, TOMOHIRO SASAKI, Niigata University Due to local heating, thermal stresses occur
during welding; and residual stress and distortion result remain welding. Welding distortion has negative effects on the accuracy of assembly, exterior appear-
ance, and various strengths of the welded structures. Up to date, a lot of experiments and numerical analysis have been developed to assess residual stress.
However, quantitative estimation of residual stress based on experiment may involve massive uncertainties and complexity of the measurement process. To
comprehensively understand this phenomena, it is necessary to do further researches by means of both experiment and numerical simulation. In this research,
we conduct Finite Element Analysis (FEA) for a simple butt-welded metal plate specimen. Thermal input and resultant expansion are modeled with a thermal
expansion FEA module and the resultant constitutive response of the material is modeled with a continuous mechanic FEA module. The residual stress is
modeled based on permanent deformation occurring during the heating phase of the material. Experiments have also been carried out to compare with the FEA
results. Numerical and experimental results show qualitative agreement.
1 The present work was supported by the Louisiana Board of Regents (LEQSF(2016-17)-RD-C-13).
9:12AM A18.00007 Grain boundary segregation in phase separating nanocrystalline alloys1 ,

FADI ABDELJAWAD, PING LU, NICOLAS ARGIBAY, STEPHEN FOILES, Sandia National Laboratories Grain boundary (GB) solute segregation has been
proposed as a route to mitigate grain growth in nanocrystalline (NC) metals and stabilize their structures. Based on a diffuse interface model, we examine grain
growth dynamics in immiscible NC alloys, where an interesting effect emerges due to GB segregation and bulk phase separation processes. Analytical treatments
identify regimes, where the reduction in GB energy is significant. Simulation results reveal that the stability and solute partitioning between bulk and GB regions
are a manifestation of the competing effects of GB segregation and alloy phase separation. More specifically, in systems with low GB segregation, precipitation
of solute-rich domains and associated GB pinning effects lead to sluggish grain growth rates. In contrast, GB solute segregation plays a more pronounced role
as the heat of segregation increases in comparison with bulk heat of mixing. In broader terms, our treatment provides a framework to examine both bulk alloy
and interfacial effects and their roles on the stability of NC metals.
1 This work was funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering.
9:24AM A18.00008 Crystal gene: Common motifs transcending crystals, glasses, and liquids ,
FENG ZHANG, YANG SUN, ZHUO YE, YUE ZHANG, Ames Laboratory of US Department of Energy, XIAOWEI FANG, ZEJUN DING, University of Science and
Technology of China, CAI-ZHUANG WANG, MIKHAIL MENDELEV, RYAN OTT, MATTHEW KRAMER, KAI-MING HO, Ames Laboratory of US Department
of Energy We establish through typical metallic systems Cu-Zr and Al-Sm the concept of crystal gene, that is, structural order in the short-to-medium range
order that transcends crystals, liquids, and glasses. With such a connection between crystalline and amorphous phases, a mature toolset for treating crystals can
be used to assist the identification of complicated structural order in amorphous systems, which is a fundamental difficulty in physics and materials science. In
addition, as demonstrated in the example of the Al90 Sm10 system, the crystal gene persists from liquid to crystalline phases during the crystallization processes
observed in experiments. Therefore, the identification and quantification of the crystal gene bring new insight into the atomistic transformation mechanism
from the amorphous to various metastable crystalline phases, which can ultimately lead to a better understanding of phase selection in metallic alloys.
9:36AM A18.00009 Effect of sub-Tg annealing on CuZr and AlSm glasses: A molecular dynam-
ics study1 , YANG SUN, FENG ZHANG, YUE ZHANG, ZHUO YE, MIKHAIL MENDELEV, CAI-ZHUANG WANG, KAI-MING HO, Ames Laboratory,
US DOE Cu65Zr35 and Al90Sm10 glasses, which represent strong and marginal binary metallic glass formers, respectively, were developed with a sub-Tg
annealing method [13] using Molecular Dynamics simulations. The short-range order (SRO) in both systems was characterized based on the concept of crystal
gene that we established recently [4]. Furthermore, we found that while the local clusters representing the dominant short-range order form an ever-more
pronounced interpenetrating network with slower cooling rates in Cu65Zr35 glasses, the interpenetration of SRO in Al90Sm10 glasses only shows a weak
dependence on the cooling rate. This clear difference in the connectivity of the SRO, which can characterize the medium-range order (MRO), could contribute
to the different glass forming abilities of both systems. [1] F. Zhang et al., Appl. Phys. Lett. 104, 61905 (2014). [2] Y. Zhang et al., Phys. Rev. B 91, 64105
(2015). [3] Y. Sun et al., J. Appl. Phys. 120, 15901 (2016). [4] Y. Sun et al., Sci. Rep. 6, 23734 (2016).
1 Workat Ames Laboratory was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division, under
Contract No. DE-AC02-07CH11358.
9:48AM A18.00010 Tuning the Second-Order Structural Transition in the Compound MnAs
via Structural Anisotropy1 , B. D. WHITE, Central Washington University, K. HUANG, I. K. LUM, J. J. HAMLIN, S. JANG, University
of California, San Diego, G. J. SMITH, Stony Brook University, J. W. SIMONSON, Farmingdale State College, C. S. NELSON, National Synchrotron Light
Source, M. C. ARONSON, Stony Brook University and Brookhaven National Laboratory, M. B. MAPLE, University of California, San Diego The second-order
structural phase transition in MnAs is typically observed near TS = 400 K; however, magnetization and specific heat measurements on MnAs single crystals
that were grown in a molten Sn flux revealed a significantly lower transition temperature of TS ' 353 K. The structural phase transition at TS is thought to
be governed by the dependence of a soft phonon mode on unit cell volume. Measurements of the thermal expansion on these single crystals uncovered several
differences in the volumes temperature dependence when compared to other reports for MnAs. While such differences might be partially responsible for the
anomalously low value of TS , we also observed a suggestive correlation between the ratio of hexagonal lattice parameters, c/a, and TS . This second observation
suggests that the degree of structural anisotropy in MnAs could play an important and heretofore unappreciated role in tuning TS .
1 This
study was supported by the U.S. AFOSR under Grant No. FA9550-09-1-0603, the U. S. DOE under Grant No. DE-FG02-04-ER46105 and under
Contract No. DE-AC02-98CH10886, and the Office of the Assistant Secretary of Defense for Research and Engineering.
10:00AM A18.00011 Thermodynamic properties by equation of state and from Ab initio molec-
ular dynamics of liquid potassium under pressure1 , HUAMING LI, YANTING TIAN, YONGLI SUN, Taiyuan Univ of Technology,
MO LI, Georgia Institute of Technology, NONEQUILIBRIUM MATERIALS AND PHYSICS TEAM, COMPUTATIONAL MATERIALS SCIENCE TEAM In
this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium
under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental
data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines
as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic
relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available
thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of
liquid potassium along the isothermal lines.
1 Scientific
Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (100-talents program), China Scholar-
ship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.
10:12AM A18.00012 Magnetostriction of Liquid Metals , RISHI BHANDIA, JASON C. COOLEY, SETH D. IMHOFF,
Los Alamos National Laboratory The study of magnetic field-driven microstructural effects is in its infancy, but results have been promising. Previous work
showed that these effects are easily observable in some systems, suggesting that magnetic fields could be used to control and engineer various micro-structural
properties. The energy scales for crystallite rotation in the liquid and on the viscosity of the melt are known. However, the fundamental energy scale of the
magnetic field interaction with the liquid and solid near the melting point is not. In this talk, we present magnetostriction data on liquid elements and alloys
that will help us understand the energy scale of these processes and develop a theoretical understanding of solidification in magnetic fields.
10:24AM A18.00013 Melting and stress response of metallic alloys using molecular dynamics1
, JUANA MORENO, Louisiana State University, SARAH BARTLEY, Agnes Scott College and Louisiana State University Selective laser melting of powdered
metals holds the promise of revolutionizing additive manufacturing. However, there are many unanswered questions about how the initial conditions of the
melting and the composition of the powder determine the final alloy properties. In this study, we will run molecular dynamics simulations with an embedded-atom
potential. Using different melting conditions for a range of compositions of NiAl alloys, we will explore the formation of different phases, grain structures, and
segregation of impurities to interfaces and grain boundaries. We will identify the most promising structures and study their stress response to better understand
the appearance of dislocations and the interaction between dislocations and interfaces in nanoscale metallic samples. We will apply uniaxial compression and
nanoindentation to explore dislocation starvation and hardening and how the strength of the structure depends on diverse deformation process such as grain
rotation, twinning, and stress-driven grain coarsening.
1 Supported by NSF cooperative agreement OIA-1541079 and the Louisiana Board of Regents.
10:36AM A18.00014 Electrophobic interaction induced impurity clustering in metals , GUANG-

HONG LU, HONG-BO ZHOU, School of Physics, Beihang University, J AGUIAR, National Renewable Energy Laboratory, FENG LIU, Department of Materials
Science and Engineering, University of Utah Helium is a typical impurity in metals, which is produced from transmutation reactions in both fission and fusion.
It is well known that He atoms are energetically favorable clustering with each other, resulting in mechanical property degradation of metals, which is originated
from the self-trapping of He. Here, we introduce the concept of electrophobic interaction, analogous to hydrophobic interaction, for describing the behavior of
impurity atoms in a metal, a solvent of electrons. We demonstrate that there exists a form of electrophobic interaction between impurities with closed electron
shell structure, which governs their dissolution behavior in a metal. Using He, Be and Ar as examples, we predict by first-principles calculations that a clustering
energy due to the electrophobic interaction follows a universal power-law scaling with the number of atoms (N) dissolved in a free electron gas, as well as W
or Al lattice, as Ec (N2/3 N). This new concept significantly advances our fundamental understanding and capacity to predict the solute behavior of
impurities in metals, a useful contribution to be considered in future material design of metals for nuclear, metallurgical, and energy applications.
10:48AM A18.00015 Quantum Mechanics of Chemisorption on Palladium Clusters. , CHLOE

ROBINSON, AJIT HIRA, JOSE PACHECO, RUBEN RIVERA, Northern New Mexico College In view of our interest in the chemisorption of different atomic
and molecular species on small clusters of metallic elements, we present theoretical results on the interactions of H, H2, O and CO adsorbates with Pdn clusters
(n = 2 thru 60). Transition-metal clusters are specially suited for the study of quantum size effects, and for formation of metallic states, and are ideal candidates
for catalytic processes. Hybrid ab initio methods of quantum chemistry (particularly the DFT-B3LYP model) are used to derive optimal geometries for the
clusters of interest, including the influence of Jahn-Teller effects. We compare calculated binding energies, bond-lengths, ionization potentials, electron affinities
and HOMO-LUMO gaps for the clusters. Of particular interest are the comparisons of binding strengths at the five important types of sites: edge (E), on-top
(T), threefold sites, fourfold sites, and hexagonal sites. Effects of crystal symmetries corresponding to the bulk structures are investigated. Implications for the
existing experimental results on icosahedral structures and cubic structures will be examined. The capacity of Pd clusters to adsorb H atoms will be compared
to the capacity of other metallic clusters..

Session A19 GQI: Near Term Applications of Small-scale Quantum Computing 278-279 - Sabre Kais
8:00AM A19.00001 Quantum Supremacy: Checking A Quantum Computer With A Classical
Supercomputer , JOHN MARTINIS, Google and UC Santa Barbara A key step in the roadmap to build a scientifically or commercially useful
quantum computer will be to demonstrate its exponentially growing computing power. I will explain how a 7 by 7 array of superconducting xmon qubits with
nearest-neighbor coupling, and with programmable single- and two-qubit gate with errors of about 0.1%, can execute a modest depth quantum computation that
fully entangles the 49 qubits. Sampling of the resulting output can be checked against a classical simulation to demonstrate proper operation of the quantum
computer and compare its system error rate with predictions. With a computation space of 249 = 5.6 x 1014 states, the quantum computation
can only be checked using the biggest supercomputers. With modest improvements in qubit performance, we plan to demonstrate this
experiment in 2017.
8:36AM A19.00002 Designing, programming, and optimizing a (small) quantum computer ,

KRYSTA SVORE, Microsoft Corp In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical
systems. In the more than thirty years since, quantum computers have shown promise to solve problems in number theory, chemistry, and materials science
that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantum computer
requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software
architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent
advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms
and the challenges in ultimately performing a scalable solution on a quantum device.
9:12AM A19.00003 Quantum Machine Learning and Quantum Computing for Chemistry , ALAN
ASPURU-GUZIK, Harvard University In this talk, I will discuss the recent progress of my research group in quantum computing for quantum chemistry as
well as new developments on quantum machine learning.
9:48AM A19.00004 Quantum supremacy through the quantum approximate optimization al-
gorithm , EDDIE FARHI, Massachusetts Institute of Technology No abstract available.
10:24AM A19.00005 Characterizing Beyond-Classical Computation in Near-Term Devices ,

SERGIO BOIXO, Google Inc. A critical question for the field of quantum computing in the near future is whether quantum devices without error correction
can perform a well-defined computational task beyond the capabilities of state-of-the-art classical computers, achieving beyond-classical computation. We study
the computational task of sampling from the output distribution of random quantum circuits. We introduce the cross entropy difference as a useful benchmark
of random quantum circuits which approximates the circuit fidelity. We show that the cross entropy can be efficiently measured when circuit simulations
are available. Beyond the classically tractable regime, the cross entropy can be extrapolated and compared with theoretical estimates to define a practical
demonstration. We study the computational cost of several classical algorithms, and compare with the estimated fidelity for state-of-the-art superconducting
qubits. We conclude that beyond-classical computation can be achieved in the near-term with approximately fifty qubits.

Session A20 DCMP: Quantum Phase Transitions I 280 - Liusuo Wu
8:00AM A20.00001 Quantum Critical Point revisited by the Dynamical Mean Field Theory1
, WENHU XU, Brookhaven Natl Lab, GABRIEL KOTLIAR, Rutgers University, ALEXEI TSVELIK, Brookhaven Natl Lab Dynamical mean field theory
is used to study the quantum critical point (QCP) in the doped Hubbard model on a square lattice. The QCP is characterized by a universal scaling form
of the self energy and a spin density wave instability at an incommensurate wave vector. The scaling form unifies the low energy kink and the high energy
waterfall feature in the spectral function, while the spin dynamics includes both the critical incommensurate and high energy antiferromagnetic paramagnons.
We use the frequency dependent four-point correlation function of spin operators to calculate the momentum dependent correction to the electron self energy.
Our results reveal a substantial difference with the calculations based on the Spin-Fermion model which indicates that the frequency dependence of the the
quasiparitcle-paramagnon vertices is an important factor.
1 The authors are supported by Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy under DOE
grant DE-FOA-0001276.
8:12AM A20.00002 Line of Critical points protected by dynamical constraint , Z. DAI, ADAM NAHUM,
Massachusetts Inst of Tech-MIT We studied the scaling structure of the 2+1D critical quantum loop gas models first proposed by Michael Freedman et
al. These models describe a line of quantum critical points with no known field theory description but with connections to topological phase transitions. We
found them to be a generic line of critical points under the no-reconnection constraint. This dynamical constraint is preserved under RG and leads to a new
universality class. Through a correspondence between the ground state of the quantum model and the 2D classical loop gas, we are able to calculate the
equal-time correlation function and identify the scaling dimension for every local operator. This correspondence further extends to the dynamics of both sides,
thus allow the determination of the dynamical exponent through simulations on a classical relaxation process. Numerical results on honeycomb lattice with
500*500 plaquettes yielded a dynamical exponent of 3 along the line.
8:24AM A20.00003 A critical fixed point of QED3 with quenched disorder , ALEX THOMSON, SUBIR
SACHDEV, Harvard University Quantum electrodynamics in 2+1-dimensions (QED3 ) describes a critical phase of matter known as the algebraic spin liquid.
It is a strongly coupled conformal field theory with a U(1) gauge boson coupled to 4Nf two-component massless fermions. At Nf = 1, this is a proposed
ground state of the spin-1/2 kagome Heisenberg antiferromagnet. We study the behaviour of QED3 in the presence of weak quenched disorder in its two spatial
directions. When the disorder explicitly breaks the fermion flavour symmetry from SU(4Nf )U(1)SU(2Nf ), we find that the theory flows to a non-trivial
critical point with a dynamical critical exponent z > 1. At this critical point, we determine the zero-temperature spin conductivity. Our calculations are done
in the large-Nf limit and the disorder is handled using the replica method.
8:36AM A20.00004 Revealing quantum Griffiths singularities inside the ferromagnetic phase ,
ADANE GEBRETSADIK, RUIZHE WANG, SARA UBAID-KASSIS1 , ALMUT SCHROEDER, Kent State Univ - Kent, OH, THOMAS VOJTA, Missouri Univ. of
S & T, Rolla, MO, P. J. BAKER, F. L. PRATT, STFC Rutherford Appleton Lab. UK, S. J. BLUNDELL, T. LANCASTER2 , I. FRANKE, J. S. MOLLER3 , Oxford
University, UK We present low-temperature inhomogeneous magnetic properties of the d-metal alloy Ni1x Vx close to the quantum critical concentration
xc 11.6% where the ferromagnetic transition temperature is suppressed to zero. The magnetization M displays a singular dependence on the magnetic field
H not just in the paramagnetic phase (x > xc ) but also in the ferromagnetic phase (x < xc ). It is well described by a nonuniversal power law, M M0 H
with M0 being the spontaneous magnetization. The exponent is strongly x-dependent, approximately symmetric in x xc , and decreases to zero at xc . Muon
spin rotation experiments in longitudinal magnetic fields and zero fields in the ferromagnetic phase demonstrate inhomogeneous magnetic order and indicate
the presence of dynamic fluctuating magnetic clusters. A similar cluster fraction can be estimated by both bulk of local probes that becomes significant close
to xc . These results provide strong evidence for a quantum Griffiths phase on the ferromagnetic side of the quantum phase transition.
1 Present address: Sonoma State University, CA

2 Present address: Durham University, UK
3 Present address: ETH Zurich, CH
8:48AM A20.00005 Time-dependent real space RG on the spin-1/2 XXZ chain , PETER MASON,
ALEXANDRE ZAGOSKIN, JOSEPH BETOURAS, Loughborough Univ In order to measure the spread of information in a system of interacting fermions
with nearest-neighbour couplings and strong bond disorder, one could utilise a dynamical real space renormalisation group (RG) approach on the spin-1/2 XXZ
chain. Under such a procedure, a many-body localised state is established as an infinite randomness fixed point and the entropy scales with time as log(log(t)).
One interesting further question that results from such a study is the case when the Hamiltonian explicitly depends on time. Here we answer this question by
considering a dynamical renormalisation group treatment on the strongly disordered random spin-1/2 XXZ chain where the couplings are time-dependent and
chosen to reflect a (slow) evolution of the governing Hamiltonian. Under the condition that the renormalisation process occurs at fixed time, a set of coupled
second order, nonlinear PDEs can be written down in terms of the random distributions of the bonds and fields. Solution of these flow equations at the relevant
critical fixed points leads us to establish the dynamics of the flow as we sweep through the quantum critical point of the Hamiltonian. We will present these
critical flows as well as discussing the issues of duality, entropy and many-body localisation.
9:00AM A20.00006 Quantum Phase Transition of An Ising System Coupled to a Nuclear Spin
Bath , RYAN MCKENZIE, University of British Columbia The rare earth insulating magnet LiHoF4 is often considered to be the quintessential (dipolar
coupled) magnetic quantum Ising system. At low temperatures, upon application of a magnetic field transverse to the easy axis of the crystal, it undergoes a
phase transition between ferromagnetic and paramagnetic states. However, neutron scattering experiments indicate this quantum phase transition is forestalled
by the strong hyperfine coupling of each holmium ions electronic spin to its nuclear spin. This spin bath environment appears to gap the crystals excitation
spectrum at its quantum critical point. This is relevant for the development of quantum computation, in which the coupling of a network of qubits to its
environment must be mitigated or controlled in order to carry out meaningful computations. We show that the quantum phase transition in LiHoF4 is preserved
despite the presence of the nuclear spin bath, with spectral weight being transferred to a lower energy electronuclear mode that softens to zero at the quantum
critical point. Hence, LiHoF4 is indeed a paragon of a quantum Ising system in a transverse magnetic field.
9:12AM A20.00007 Quantum phase transition of frustrated triangle lattice Ising model coupled
to a fermi surface1 , ZI HONG LIU, XIAO YAN XU, Institute of Physics,Chinese Academy of Sciences, YANG QI, Massachusetts Institute of
Technology, ZI YANG MENG, Institute of Physics,Chinese Academy of Sciences Employing a newly developed quantum Monte Carlo algorithm, we investigate
the frustrated transverse field triangle lattice Ising model coupled to a fermi surface. Without the coupling between Fermion and Ising fields, the bosonic system
goes through a quantum phase transition from clock ordered phase to paramagnetic phase, where the quantum critical point (QCP) is associated with an
emergent U(1) symmetry. With the coupling, the bosonic fluctuations introduced effective interaction among the fermions and have distorted the bare Fermi
surface of the triangle lattice tight-binding model towards an interacting fermi surface with hot spots and fermi pockets. As the transverse field is gradually
tuned towards to U(1) critical point, the gapped hot spots develop evidence of non-fermi-liquid behavoir, renders the original QCP in the frustrated triangle
lattice Ising model even more non-trivial. The detailed properties of this QCP and its relevence towards recent developments of metallic QCP is also discussed.
1 We acknowledge support from the Ministry of Science and Technology of China under Grant No. 2016YFA0300502, the National Science Foundation
of China under Grant Nos. 11421092 and 11574359, and the National Thousand-YoungTalents Program of China.
9:24AM A20.00008 Amplitude (Higgs) Mode at a Disordered Quantum Phase Transition1 , JACK
CREWSE, THOMAS VOJTA, Missouri Univ of Sci & Tech, DANIEL AROVAS, University of California, San Diego We investigate the amplitude (Higgs)
mode of a diluted quantum rotor model in two dimensions close to the superfluid-Mott glass quantum phase transition. After mapping the Hamiltonian onto a
classical (2+1)d XY model, scalar susceptibility is calculated in imaginary time by means of large-scale Monte Carlo simulations. Analytic continuation of the
imaginary time data is performed via maximum entropy methods and yields the real-frequency spectral function. The spectral peak associated with the Higgs
mode is identified and its fate upon approaching the disordered quantum phase transition is determined.
1 NSF Grant DMR-1506152
9:36AM A20.00009 Quantum critical behavior of the superfluid-Mott glass transition1 , THOMAS
VOJTA, JACK CREWSE, Missouri University of Science and Technology, MARTIN PUSCHMANN, Technische Universitat Chemnitz We investigate the
zero-temperature superfluid to insulator transition in a diluted rotor model with particle-hole symmetry. We map the Hamiltonian onto a classical XY model
with columnar disorder which we analyze by means of large-scale Monte Carlo simulations. For dilutions below the lattice percolation threshold, the system
undergoes a generic superfluid-Mott glass transition. In contrast to other quantum phase transitions in disordered systems, its critical behavior is of conventional
power-law type with universal (dilution-independent) critical exponents which we compute with high accuracy. In addition, we study the percolation quantum
phase transition across the lattice percolation threshold; its critical behavior is governed by the lattice percolation exponents. We relate our results to a general
classification of phase transitions in disordered systems, and we discuss experiments.
1 This work was supported in part by the NSF under Grant Nos. DMR-1205803 and DMR-1506152 as well as by the German Academic Exchange Service.
9:48AM A20.00010 An explanation for the pseudogap states and the quantum phase transi-
tions beneath the Dome1 , ALEJANDRO GENARO CABO, Instituto de Cibernetica, Matematica y Fisica, YOANDRI VIELZA, MAURICIO
DOMINGUES, University of Pernambuco The work present the results of a model proposed to improve the understanding of the normal state of cuprate
superconductors. The analysis reproduces the antiferromagnetic correlations and insulator character of these materials. Further, the discussion led to an out-
standing prediction: the existence of well defined pseudogap states, which physical origin constitutes still today a debated question. The pseudogap emerges as
a paramagnetic excited state, breaking the square crystal symmetry of the CuO planes in the same way as the AF order does it in the real material. The results
defined the pseudogap effect as being of pure Coulomb origin. The Fermi surface exhibits the property defining its name: a momentum dependent gap which,
that closes at the four corners of the Brillouin cell. The effect of the hole doping on both the AF-Insulator and the pseudogap states was investigated. The
evolutions of the energy and band structure with hole doping, became able to predict the quantum phase transition (QPT) which La2CuO4 and other cuprate
materials show at doping value, laying beneath the superconductor Dome. The energies of the insulator and pseudogap states, both tend to coincide at
a critical doping value of 0.2, at which the QPT is observed in the material. The doping evolution of the Fermi surface evaluated in for the insulator state,
reproduce the experimental results for La2CuO4.
1 We acknoweledge the support received from the Network of the ICTP Net-35
10:00AM A20.00011 Rounding the First-Order Quantum Phase Transitions by Disorder in the
Quantum Ashkin-Teller Model , AHMED K. IBRAHIM, THOMAS VOJTA, Missouri University of Science and Technology We study the
influence of quenched disorder on the quantum phase transitions in the two-dimensional three-color quantum Ashkin-Teller model by Monte Carlo simulations.
We show that in the weak-coupling regime the quenched disorder rounds the first-order quantum phase transition to a second-order one. This agrees with
the predictions of a strong-disorder renormalization group analysis. However, in the strong-coupling regime there are two distinct transitions separating the
paramagnetic, product and Baxter (ferromagnetic) phases.
10:12AM A20.00012 3D quantum liquid crystals by condensation of dislocation worldsheets ,

ARON BEEKMAN, Keio University, KAI WU, Stanford University, JAAKKO NISSINEN, JAN ZAANEN, Leiden University A solid can partially melt into a
liquid crystal where rotational rigidity is maintained while translational symmetry is restored. The topological melting is caused by an unbinding of dislocations.
We recently provided a comprehensive review of quantum dislocation-mediated melting in 2D (arXiv:1603.04254). Through a duality mapping, phonons turn into
dual gauge fields mediating interactions between dislocations. Upon condensation of dislocations, the dual gauge fields undergo the AndersonHiggs mechanism
and become gapped, signaling the loss of shear rigidity. Here we extend this theory to three dimensions. Dislocations are now linelike objects, strings, tracing
out worldsheets in spacetime, while the dual gauge-fields become two-form (KalbRamond) fields. We obtain the Higgs phase of these two-form gauge fields.
Translational symmetry can be restored in three, two or one directions leading to nematic, smectic or columnar quantum liquid crystals. We derive the spectrum
of low-energy excitations and its linear response. Goldstone modes due to broken rotational symmetry as well as superconductivity emerge whenever translational
symmetry is restored. The peculiar features of liquid-crystalline order can be probed by finite-momentum spectroscopy.
10:24AM A20.00013 Deconfined quantum critical points: symmetries and dualities , CHONG WANG,
Harvard Univ, ADAM NAHUM, MAX METLITSKI, Massachusetts Institute of Technology, CENKE XU, University of California, Santa Barbara, T. SENTHIL,
Massachusetts Institute of Technology The deconfined quantum critical point (QCP) between the Neel and the valence bond solid (VBS) phases was proposed
as an example of (2 + 1)d conformal field theories that are fundamentally different from all the standard Landau-Ginzburg-Wilson-Fisher fixed points. In this
work we demonstrate that the deconfined QCP, both the easy-plane version and the version with an explicit SU(2) spin symmetry, have multiple equivalent
descriptions. In particular, the easy-plane deconfined QCP, besides its self-duality that was discussed before, is also dual to the Nf = 2 fermionic quantum
electrodynamics (QED), which has its own self-duality and hence has an O(4)Z2T symmetry; the deconfined QCP with the explicit SU(2) spin symmetry is
dual to the Nf = 2 QED-Gross-Neveu fixed point, and could have an emergent SO(5) symmetry, as was conjectured before.
10:36AM A20.00014 Entanglement entropy of the large N Wilson-Fisher conformal field

theory1 , SETH WHITSITT, Harvard Univ, WILLIAM WITCZAK-KREMPA, Universit de Montral, SUBIR SACHDEV, Harvard Univ We compute
the entanglement entropy of the Wilson-Fisher conformal field theory (CFT) in 2+1 dimensions with O(N ) symmetry in the limit of large N for general
entanglement geometries. We show that the leading large N result can be obtained from the entanglement entropy of N Gaussian scalar fields with their mass
determined by the geometry. For a few geometries, the universal part of the entanglement entropy of the Wilson-Fisher CFT equals that of a CFT of N massless
scalar fields. However, in most cases, these CFTs have a distinct universal entanglement entropy even at N = . Notably, for a semi-infinite cylindrical region
it scales as N 0 in the Wilson-Fisher theory, in stark contrast to the N -linear result of the Gaussian fixed point.
1 NSF under Grant DMR-1360789, MURI grant W911NF-14-1-0003 from ARO, Discovery Grant from NSERC, NSF grant PHY-1066293
10:48AM A20.00015 Indicators of Conformal Field Theory: entanglement entropy and multi-
ple point correlators1 , PRANAY PATIL, Boston Univ, YING TANG, Bloomberg L.P., EMANUEL KATZ, ANDERS SANDVIK, Boston Univ
Entaglement entropy (EE) behavior is used as an indicator for conformal field theory (CFT) in many cases. Here we 2nd that it is not a reliable way to assess
the existence of a conformal description as EE may show the same behavior even in the absence of a CFT. We use constraints on correlation functions given
by the CFT to show that even though the EE shows the right behavior, the CFT is missing in the case of the Amplitude Product State in 1D at criticality. We
also explore the CFT on the critical JQ2 chain in more detail using the behavior of two point and three point correlation functions.
1 NSF DMR-1410126

Session A21 DPOLY FIAP: Polymer Physics - From Academia to Industry and Back 281-282 -
Rohan Hule, ExxonMobile, Inc
8:00AM A21.00001 Engineering Field-Responsive Soft Materials for Protecting First Respon-
ders, Athletes and Astronauts , NORMAN WAGNER, Univ. Delaware I will show how we are using novel field-responsive polymeric
materials as nanocomposites for enhanced ballistic and impact protection, puncture resistant medical gloves, energy absorbing materials for mitigating impacts
and concussions, as well as in systems for mitigating micrometeoroid and orbital debris threats in space applications. New mechano-chemical force-responsive
polymers will find use as self-healing protective materials. Hierarchically self-assembled block copolymers in ionic liquids form ions-elastomers with unique
mechano-electrical response for use in flexible electronics and sensors. Illustrations of technological applications under commercial development will be dis-
cussed, including use in astronaut protection and possible application in the manned mission to Mars.
8:36AM A21.00002 Comb Block Polyolefins , PATRICK BRANT, ExxonMobil Chemical Company Examples of crystallizable
comb block polyolefins seem to be rare in spite of the significant opportunity they pose to explore structure-property relationships of new block topologies
accessible by this route. In this talk we will focus on a new strategy for making comb block polyolefins. We will illustrate the approach using esterification of
commercial ethylene acrylic acid copolymer (EAA such as EscorTM 5100; a high pressure, free radical initiated product) with three atactic polypropylenehydroxide
macromonomers (aPPOH; Mn 1, 3, and 7k). The quantity of aPPOH in the products ranges from 13 to 60 wt%. These pure products and selected blends
containing them have been characterized. Findings from these experiments will be shared. .
9:12AM A21.00003 Understanding Melt-Memory of Commercial Polyolefins1 , RUFINA ALAMO, FAMU-

FSU College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St, Tallahassee, FL 32310. USA Self-nucleation (SN)
or controlling self-generated seeds in a polymer melt is an avenue to increase the rate of solidification of semicrystalline polymers of commercial relevance. Self-
nuclei are remains in the melt of the segmental self-assembly to form polymer crystallites providing a path to enhance primary crystal nucleation. SN has been
extensively studied in homopolymers such as iPP. Recently, a strong memory effect of crystallization has been observed in melts of random ethylene copolymers
well above the equilibrium melting temperature. The melt memory is associated with clusters or seeds that remain in the melt from the copolymers sequence
length partitioning. Cooling from progressively lower self-seeded melt temperatures, ethylene copolymers with a broad inter-chain comonomer composition (1
15 mol%) display first the expected accelerated crystallization, followed by a decrease in the rate in a range of melt temperatures where narrow copolymers
show a continuous acceleration of the rate. This unusual inversion of the crystallization rate was postulated to arise from the onset of liquid-liquid phase
separation (LLPS) between comonomer-rich and comonomer-poor components of the broad copolymer. The UCST type phase diagram of these commercial
copolymers has been documented via SANS using a blend of components, some deuterated, to reproduce the broad distribution. Furthermore, the components
that contribute to LLPS have been identified by the crystallization behavior of molar mass fractions. The influence of long chain branching on the topology
of copolymer melts has been analyzed using model 3-arm stars hydrogenated polybutadienes. The effect of melt viscosity on strength of melt memory is also
evident when SN data of random ethylene copolymers are compared with those of propylene-ethylene copolymers. The strong dependence of melt viscosity
on melt memory, and a critical threshold crystallinity level to observe the effect of melt memory on crystallization rate, support the kinetic nature of the SN
phenomenon.
1 Support from NSF, DMR-1105129 and DMR-1607786 is gratefully acknowledged.
9:48AM A21.00004 Applications of Polymer Nanocomposites , JEFFREY METH, DuPont Co. Polymer nanocom-
posites have been developed for application in several areas. This talk will provide three vignettes of applications that have been explored. Nanoporous ceramics
are free standing ceramic objects that can be used for filtration. The pore size distribution is in the proper target range for filtering viruses from medicines in
solution. Filled polyimides are useful for improving the ultimate electrical properties of insulating films during corona exposure. The advantages and pitfalls
of this approach will be detailed. Exfoliated laponite dispersed into ethylene copolymers reduces creep while maintaining transparency, which is applicable to
packaging.
10:24AM A21.00005 Block copolymer self-assembly derived ultrafiltration membranes: From

science to start-up. , ULRICH WIESNER, Cornell University In the last ten years a novel method to generate asymmetric ultrafiltration membranes
has been established. It is based on the combination of block copolymer self-assembly with non-solvent induced phase separation (NIPS) and is now referred
to as SNIPS. NIPS as an industry proven method for the formation of phase inversion membranes opening a pathway to scale up and commercialization of
these membranes. The combination of NIPS with block copolymer self-assembly leads to asymmetric membranes with narrow pore size distributions in the top
surface layer (so called isoporous membranes) as well as high pore densities, thereby potentially combining high resolution with high flux in membrane separation
processes. Such membranes have potential applications in the biopharmaceutical industry where a large fraction of the costs are currently associated with
time-consuming non-membrane based separation processes. This talk will describe a family of isoporous ultrafiltration membranes based on the self-assembly
behavior of an ABC triblock terpolymer which has led to the formation of a start-up company out of Cornell University. After introduction of the SNIPS
process in general, and its application to such ABC triblock terpolymers in particular, open scientific questions associated with the formation mechanisms of the
top surface separation layer in such membranes is discussed, which is at the heart of enabling high performance separation behavior. Furthermore, challenges
translating scientific work into industrial settings are highlighted.

Session A22 DCMP: Nano-scale Perspectives on Phase Transitions in Correlated Oxides New
Orleans Theater A - Dmitri Basov, Columbia University
8:00AM A22.00001 Electronic structure and electronic order in lightly doped cuprates studied
by STM , YAYU WANG, Tsinghua University Although the mechanism of superconductivity in the cuprates remains elusive, it is generally agreed that
at the heart of the problem is the physics of doped Mott insulators. A crucial step for solving the high temperature superconductivity puzzle is to elucidate
the electronic structure of the parent compound and the behaviour of doped charge carriers. In this talk we report recent scanning tunnelling microscopy
studies of the atomic-scale electronic structure and electronic order in the parent and lightly doped cuprates in the antiferromagnetic insulating regime. In the
parent compound, the full electronic spectrum across the MottHubbard gap, or more precisely the charge transfer gap, is uncovered by scanning tunnelling
spectroscopy. The size of the charge transfer gap shows strong variations for different cuprate families, and may have important implications to the maximum
transition temperature that can be achieved at optimal doping. Defect-induced charge carriers are found to create broad in-gap electronic states that are strongly
localized in space. In lightly doped insulating Bi-2201 compound, we find that the main effect of charge doping is to induce a spectral weight transfer from the
high energy Hubbard band to the low energy in-gap states. At sufficiently high doping, a sharp energy gap reminiscent of the pseudogap starts to form near the
Fermi level, and is accompanied by the emergence of a checkerboard-like charge order. Our results demonstrate that the first ordered phase in the doped Mott
insulator is a charge ordered insulator, which will gradually evolve into the superconducting state upon further doping.
8:36AM A22.00002 Volume-wise destruction of the antiferromagnetic Mott insulating state
through quantum tuning.1 , YASUTOMO UEMURA, Columbia University RENiO3 (RE = rare-earth element) and V2 O3 are archetypal Mott
insulator systems. When tuned by chemical substitution (RENiO3 ) or hydrostatic pressure (V2 O3 ), they exhibit a quantum phase transition (QPT) between
an antiferromagnetic Mott insulating state and a paramagnetic metallic state. We demonstrate through muon spin relaxation/rotation (SR) experiments that
the QPT in RENiO3 and V2 O3 is ?rst order: the magnetically ordered volume fraction decreases to zero at the QPT, resulting in a broad region of intrinsic
phase separation, while the ordered magnetic moment retains its full value until it is suddenly destroyed at the QPT. [1] These two cases correspond to the
band-width tuning of Mott transitions, and also associated with structural phase transitions, Volume evolutions of antiferromagnetic transition from SR will
be compared to those of structure by x-ray and metallicity by nano optics, in first-order thermal Mott transition in a V2 O3 film at ambient pressure. These
results will be compared to the process of destruction of magnetic order in another Mott transition system Ba(Co,Ni)S2 in filling control without structural
transition, and in parent compounds of high-Tc cuprates and Fe-based superconductors. We will also discuss roles of first-order quantum transition in generating
soft modes relevant to magnetic resonance mode in unconventional superconductors [2]. Work performed in collaboration with the groups of: J.A. Alonso
(Madrid), H. Kageyama (Kyoto). E. Morenzoni (PSI), G.M. Luke (McMaster), C.Q. Jin (IOP Beijing), F.L. Ning (Zhejian), S.J.L. Billinge (Columbia), S.
Shamoto, W. Higemoto (JAEA), A. Fujimori (Tokyo), A. Gauzzi (Paris), R. de Renzi (Parma), G. Kotliar (Rutgers), M. Imada (Tokyo), D. Basov (UCSD), I,
Schuller (UCSD). [1] B.A. Frandsen et al., Nature Communications 7 (2016) 12519. [2] Y.J. Uemura, Nature Materials 8 (2009) 253-255.
1 supported by NSF DMR-1610633 and DMR-1436095 (DMREF)
9:12AM A22.00003 Nanotextured phase coexistence in the correlated insulator V2 O3 1 , ALEXANDER

MCLEOD, University of California San Diego The Mott insulatormetal transition remains among the most studied phenomena in correlated electron
physics. However, the formation of spontaneous spatial patterns amidst coexisting insulating and metallic phases remains poorly explored on the meso- and
nanoscales. Here we present real-space evolution of the insulatormetal transition in a thin film of V2 O3 , the canonical Mott insulator, imaged at high spatial
resolution by cryogenic near-field infrared microscopy. We resolve spontaneously nanotextured coexistence of metal and correlated Mott insulator phases near
the insulatormetal transition (T = 160180 K) associated with percolation and an underlying structural phase transition. Augmented with macroscopic
temperature-resolved X-ray diffraction measurements of the same film, a quantitative analysis of nano-infrared images acquired across the transition suggests
decoupling of electronic and structural transformations. Persistent low-temperature metallicity is accompanied by unconventional dimensional scaling among
metallic puddles, implicating relevance of a long-range Coulombic interaction through the films first-order insulatormetal transition.
1 Thespeaker and co-authors acknowledge support from DOE-DE-SC0012375, DOE-DE-SC0012592, and AFOSR Grant No. FA9550-12-1-0381. The
speaker also acknowledges support from a US Dept. of Energy Office of Science Graduate Fellowship (DOE SCGF).
9:48AM A22.00004 New Insight into the Metal-to-Insulator Transition in Vanadium Dioxide.1
, KEVIN E. SMITH, Department of Physics, Boston University The metal-insulator transition (MIT) in VO2 is of both fundamental and technical interest,
the former due to important questions about its origins, and the latter due to possible applications in electronic devices such as ultrafast optical switches and
field effect transistors. In bulk VO2 , a large structural distortion accompanies the conductivity transition from the metallic (rutile) to the insulating (monoclinic)
phase, which is known to impose a significant bottleneck on the timescale of the transition. Recently, the ability to control the transition temperature of the
MIT in VO2 through chemical doping and/or nanoscale engineering has heralded renewed interest in VO2 as a novel functional material. I will present the results
of synchrotron radiation-excited photoemission, x-ray emission, and x-ray absorption spectroscopy studies of the MIT in strained VO2 thin films. Our results
reveal that the MIT may be driven towards a purely electronic transition, (i.e. one without a crystal symmetry transition), by the application of mechanical
strain. Comparison with a moderately strained system, which does involve the lattice, demonstrates a crossover from Peierls-like to Mott-like transitions. We
furthermore have observed striped phases through the transition, and these reveal new information on the nature of the MIT.
1 Research supported by the Department of Energy, and undertaken at the Advanced Light Source and at MAXLab
10:24AM A22.00005 Spatial complexity in correlated electronic systems1 , ERICA CARLSON, Purdue
University There is growing experimental evidence that many strongly correlated electronic systems such as vanadium oxides, cuprates, and nickelates
(among others) exhibit nano- and meso-scale variations in the local electronic properties. The interplay of many degrees of freedom and strong correlations can
lead to competing electronic phases. In the environment of a host crystal, disorder can act as nucleation points for these competing states, leading to spatial
complexity and multiscale pattern formation.[1] Rapidly expanding experimental capabilities have led to a growing wealth of data on multiple length scales,
revealing rich electronic textures at the nanoscale and mesoscale in many correlated oxides. We have developed a new conceptual framework for interpreting the
wealth of spatial information contained in the geometric properties of these textures.[2,3] By importing geometric cluster analysis techniques from disordered
statistical mechanics, we identify universal scaling properties of the spatial complexity in strongly correlated materials. Because of the long equilibration times
associated with these patterns, we expect glassiness and hysteresis effects to be prominent in strongly correlated systems with competing phases.[4] [1] E.
Dagotto, Science 309, 257 (2005). [2] B. Phillabaum et al., Nature Commun. 3, 915 (2012). [3] S. Liu et al., Phys. Rev. Lett. 116, 036401 (2016). [4] E. W.
Carlson and K. A. Dahmen, Nature Commun., 2, 379 (2011).
1 Support for this research comes from NSF DMR-1508236 and Dept. of Education Grant No. P116F140459.

Session A23 DCMP: Novel Phenomena and Routes to Realizations of Weyl and Dirac Semimet-
als New Orleans Theater B - Zahid Hasan, Harvard University
8:00AM A23.00001 Quantum oscillations from surface Fermi arcs and bulk chiral modes in
Weyl semimetals , YI ZHANG, Cornell University I will discuss our results on the quantum oscillations in generic Weyl semimetals from exotic
cyclotron orbits that consist of surface Fermi arcs and bulk chiral modes. The semiclassical quantization conditions are consistent with numerical implementation
of a layered construction of Weyl semimetals. Interesting experimental implications will also be discussed, including magic magnetic-field angles where quantum
oscillations become independent of the sample thickness and the persistence of these quantum oscillations to disorder as the sample thickness exceeds the
quantum mean free path.
8:36AM A23.00002 Detecting surface-bulk connectivity in Weyl semimetal TaAs via scanning
tunneling microscopy1 , HIROYUKI INOUE, Department of Physics, Princeton University Weyl semimetal exhibits a new gapless topological
phase, which is characterized by crossings of two non-degenerate bulk bands, called Weyl nodes. The surfaces of these compounds are expected to harbor
topologically protected surface states with disjoint Fermi surfaces, Fermi arcs, connecting surface projections of the Weyl nodes with opposing Chern numbers.
A distinct feature of topological semimetals such as the Weyl semimetals is surface-bulk connectivity, which is absent from topological insulators, due to the
gapless nature of the bulk. Namely, the electrons on the surface Fermi arcs may dive into the Fermi sea of bulk Weyl cones through the surface-projected Weyl
cones. Following theoretical predictions of transition metal monopnictides e.g. TaAs as a candidate inversion-symmetry-broken Weyl semimetal, angle-resolved
photoemission spectroscopy studies indeed showed the presence of Weyl cones and corresponding Fermi arcs. However, such kinetic aspect of Weyl semimetals
had not yet been experimentally verified. While a theoretical proposal suggested quantum oscillations of novel trajectories in thin films as a route to probe such
connectivity, an unanticipated alternative, which we exemplified in our present study, turned out to be quasiparticle interference (QPI) of the surface Fermi arcs.
In this talk we will describe our scanning tunneling microscopy experiment where we performed a spectroscopic mapping to visualize QPI on TaAs[001] surface.
Thanks to the stoichiometric nature of the sample, measuring atomically flat and pristine terraces revealed a rich variety of scattering wave vectors, which can
be reproduced with a DFT calculation considering not only the spin texture but also sub-surface distribution of the Fermi arc surface states. Our observation
demonstrates the momentum-dependent penetration of the Fermi arcs into the bulk, namely, surface-bulk connectivity in the Weyl semimetal TaAs. Reference:
H. Inoue*, A. Gyneis*, Z. Wang, J. Li, S. W. Oh, S. Jiang, N. Ni, B. A. Bernevig and A. Yazdani, Quasiparticle interference of the Fermi arcs and surface-bulk
connectivity of Weyl semimetals, Science 351, 1184 (2016).
1 This work is supported by ARO, NSF and Gordon and Betty Moore Foundation
9:12AM A23.00003 Symmetry Protected Topological Insulators and Semimetals , CHARLES KANE,
University of Pennsylvania We will discuss recent developments in topological band theory, in which the combination of time reversal symmetry and crystal
symmetries lead to novel insulating and semimetallic states. After introducing the interplay between symmetry and topology in the electronic structure of
crystalline materials, we will discuss several examples of protected metallic states that can occur on the surface and in the bulk. These include Dirac semimetals
in two and three dimensions, double Dirac semimetals and line node semimetals as well as new classes of topological crystalline insulators with surface states
that violate symmetry enhanced doubling theorems. We will contrast semimetallic behavior that arises due to band inversion with filling enforced semimetals
that arise due to the existence of non-symmorphic space group symmetries.
9:48AM A23.00004 Topological crystalline semimetal in Iridates with strong spin-orbit

coupling1 , HAE-YOUNG KEE, Univ of Toronto Numerous efforts have been devoted to reveal exotic semimetallic phases with topologically non-
trivial bulk and/or surface states in materials with strong spin-orbit coupling. In particular, semimetals with nodal line Fermi surface (FS) exhibit novel
properties, and searching for candidate materials becomes an interesting research direction. I will first present a generic condition for a four-fold degenerate
nodal line FS in non-symmorphic crystals with inversion and time-reversal symmetry. Such a nodal ring FS and topological surface states emerge in SrIrO3 with
strong spin-orbit coupling. Possible experimental signatures will be also discussed.
1 Natural Sciences and Engineering Research Council of Canada, Canadian Institute for Advanced Research
10:24AM A23.00005 Realization of non-symmorphic Dirac cones in PbFCl materials , LESLIE

SCHOOP, Max Planck Institute for Solid State Research While most 3D Dirac semimetals require two bands with different orbital character to be protected,
there is also the possibility to find 3D Dirac semimetals that are guaranteed to exist in certain space groups. Those are resulting from the non-symmoprhic
symmetry of the space group, which forces the bands to degenerate at high symmetry points in the Brillouin zone. Non-symmorphic space groups can force
three- four, six and eight fold degeneracies which led to the proposal to find 3D Dirac Semimetals as well as new quasiparticles in such space groups [1,2].
Problematic for realizing this types of Dirac materials is that they require and odd band filling in order to have the Fermi level located at or also near by the band
crossing points. Therefore, although the first prediction for using non-symmoprhic symmetry to create a Dirac material was made in 2012 [1], it took almost
four years for an experimental verification of this type of Dirac crossing [3]. In this talk I will introduce the material ZrSiS that has, besides other Dirac features,
a Dirac cone protected by non-symmorphic symmetry at about 0.5 eV below the Fermi level and was the first material where this type of Dirac cone was imaged
with ARPES [3]. I will then proceed to discuss ways to shift this crossing to the Fermi edge and finally show an experimental verification of a fourfold Dirac
crossing, protected by non-symmorphic symmetry, at the Fermi energy. [1] Young, S.M., Zaheer, S., Teo, J.C., Kane, C.L., Mele, E.J. and Rappe, A.M., 2012.
Phys. Rev. Lett., 108(14), p.140405. [2] Bradlyn, B., Cano, J., Wang, Z., Vergniory, M.G., Felser, C., Cava, R.J. and Bernevig, B.A., 2016. Science, p.aaf5037
[3] Schoop, L.M., Ali, M.N., Straer, C., Topp, A., Varykhalov, A., Marchenko, D., Duppel, V., Parkin, S.S., Lotsch, B.V. and Ast, C.R., 2016. Nat. comm., 7.

Session A24 DCMP: Superconducting and Quantum Metamaterials New Orleans Theater C - Kevin
Osborn, University of Maryland
8:00AM A24.00001 Emergent and Nonlinear Properties of Macroscopic Quantum Metamate-

rials , STEVEN ANLAGE, University of Maryland No abstract available.
8:36AM A24.00002 Nonlinear electromagnetic response of superconducting quantum meta-

materials , SHIRO KAWABATA, National Institute of Advanced Industrial Science and Technology (AIST) Metamaterials are artificial electromagnetic
materials consisting of artificial atoms, that is, artificial structures whose sizes are small compared to the wavelength of respective electromagnetic (EM) wave.
The effective permittivity and permeability of metamaterials can be controlled at will by changing shapes and arrangements of the artificial atoms. The concept
of metamaterial is quite useful for fabricating novel optical devices such as cloaking devices. Recently, quantum metamaterial (QMM), which utilizes supercon-
ducting qubits as artificial atoms, has been theoretically proposed and its prototypes have been realized experimentally [1,2]. Unlike conventional metamaterials
composed of classical elements, QMMs are expected to show several unique EM responses originating from quantum superposition and entanglement of qubits.
In this talk, we will present our recent theoretical studies on the nonlinear EM response of a QMM based on superconducting qubit arrays. Especially, we will
discuss on a peculiar lasing phenomena [3] and the formation of a superconducting-vortex state [4] in such systems. [1] P. Macha, G. Oelsner, J. M. Reiner,
M. Marthaler, S. Andre, G. Schon, U. Hubner, H. G. Meyer, E. Ilichev, and A.V. Ustinov, Nature Comm. 5, 5146 (2014). [2] K. Kakuyanagi, Y. Matsuzaki,
C. Deprez, H. Toida, K. Semba, H. Yamaguchi, W. J. Munro, and S. Saito, arXiv:1606.04222. [3] H. Asai, S. Savelev, S. Kawabata, A. Zagoskin, Phys. Rev.
B 91 (2015)134513. [4] H. Asai, S. Kawabata, A. Zagoskin, S. Savelev, arXiv:1605.04929.
9:12AM A24.00003 Coherent Response of Superconducting Qubit Arrays , ALEXEY USTINOV, Karlsruhe
Institute of Technology, Germany; Russian Quantum Center, National University of Science and Technology MISIS, Russia A large array of qubits can be
viewed as a quantum metamaterial, e.g., an artificially fabricated medium composed of two-level systems acting as artificial atoms. The electromagnetic wave
propagation through such a medium is accompanied by excitation of intrinsic quantum transitions within individual meta-atoms and modes corresponding to the
interactions between them. We have studied the microwave propagation through arrays of superconducting qubits. I will present experimental results on arrays
of flux and transmon qubits coupled to resonators. The studied systems constitute different implementations of quantum metamaterials in the sense that many
artificial atoms are coupled collectively to the quantized mode of a photon field. More recent experiments involve qubit arrays embedded into transmission lines.
Here we employed two-cell superconducting flux qubits featuring tunneling between mirror-symmetric fluxoidal states. By varying an external magnetic field,
we detected strong variations of the metamaterial transparency that are explained by magnetic flux localization and tunneling between metastable states in the
two-cell flux qubits forming the quantum metamaterial.
9:48AM A24.00004 Collective coupling in hybrid superconducting circuits1 , SHIRO SAITO, NTT Basic
Research Laboratories, NTT Corporation Hybrid quantum systems utilizing superconducting circuits have attracted significant recent attention, not only for
quantum information processing tasks but also as a way to explore fundamentally new physics regimes. In this talk, I will discuss two superconducting circuit
based hybrid quantum system approaches. The first is a superconducting flux qubit - electron spin ensemble hybrid system in which quantum information
manipulated in the flux qubit can be transferred to, stored in and retrieved from the ensemble. Although the coherence time of the ensemble is short, about 20
ns, this is a significant first step to utilize the spin ensemble as quantum memory for superconducting flux qubits. The second approach is a superconducting
resonator - flux qubit ensemble hybrid system in which we fabricated a superconducting LC resonator coupled to a large ensemble of flux qubits. Here we
observed a dispersive frequency shift of approximately 250 MHz in the resonators transmission spectrum. This indicates thousands of flux qubits are coupling to
the resonator collectively. Although we need to improve our qubits inhomogeneity, our system has many potential uses including the creation of new quantum
metamaterials, novel applications in quantum metrology and so on.
1 This work was partially supported by JSPS KAKENHI Grant Number 25220601.
10:24AM A24.00005 Qubit lattice coherence induced by electromagnetic pulses in supercon-

ducting metamaterials , GEORGE TSIRONIS, University of Crete No abstract available.

Session A25 DCP: Advances in Molecular Dynamics Simulations: From Atomistic to Coarse
Grained Models-I 288 - Gregory Voth, University of Chicago
8:00AM A25.00001 Entropy as a collective variable , MICHELE PARRINELLO, Universita della Svizzera italiana, Lugano
and ETH Zurich Sampling complex free energy surfaces that exhibit long lived metastable states separated by kinetic bottlenecks is one of the most
pressing issues in the atomistic simulations of matter. Not surprisingly many solutions to this problem have been suggested. Many of them are based on the
identification of appropriate collective variables that span the manifold of the slow varying modes of the system. While much effort has been put in devising and
even constructing on the fly appropriate collective variables there is still a cogent need of introducing simple, generic, physically transparent, and yet effective
collective variables. Motivated by the physical observation that in many case transitions between one metastable state and another result from a trade off
between enthalpy and entropy we introduce appropriate collective variables that are able to represent in a simple way these two physical properties. We use
these variables in the context of the recently introduced variationally enhanced sampling and apply it them with success to the simulation of crystallization from
the liquid and to conformational transitions in protein.
8:36AM A25.00002 Machine Learning of Quantum Forces: building accurate force fields for
molecular dynamics simulation via covariant kernels. , ALDO GLIELMO, Kings College London, Physics Department,
PETER SOLLICH, Kings College London, Mathematics Department, ALESSANDRO DE VITA, Kings College London, Physics Department In recent years,
Machine Learning algorithms have proven successful in the construction of data-driven force fields that bridge the gap between accurate (but slow) quantum
chemical calculations and the fast (but unreliable) classical interatomic potentials. Such schemes learn either the local energy of a specific atom [Behler et al.
PRL (2007), Bartok et al. PRL, 2010] or its relative force [Li et al. PRL, 2015]. Within Learn On The Fly (LOTF) [Csanyi et al. PRL, 2004] simulations,
the second approach is particularly suited since it guarantees reference accuracy on database entries. I will discuss a novel scheme [Glielmo et al. PRB,
submitted] to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian Process (GP) Regression. This is based
on matrix-valued kernel functions, to which we impose that the predicted force rotates with the target configuration and is independent of any rotations applied
to the configuration database entries. We show that such covariant GP kernels can be obtained by integration over the elements of the rotation group SO(n).
The accuracy of our kernels in predicting quantum forces in real materials is investigated by tests on pure and defective Ni and Fe crystalline systems.
8:48AM A25.00003 AMOEBA 2.0: A physics-first approach to biomolecular simulations , JOSHUA

RACKERS, JAY PONDER, Washington Univ The goal of the AMOEBA force field project is to use classical physics to understand and predict the nature of
interactions between biological molecules. While making significant advances over the past decade, the ultimate goal of predicting binding energies with chemical
accuracy remains elusive. The primary source of this inaccuracy comes from the physics of how molecules interact at short range. For example, despite
AMOEBAs advanced treatment of electrostatics, the force field dramatically overpredicts the electrostatic energy of DNA stacking interactions. AMOEBA
2.0 works to correct these errors by including simple, first principles physics-based terms to account for the quantum mechanical nature of these short-range
molecular interactions. We have added a charge penetration term that considerably improves the description of electrostatic interactions at short range. We are
reformulating the polarization term of AMOEBA in terms of basic physics assertions. And we are reevaluating the van der Waals term to match ab initio energy
decompositions. These additions and changes promise to make AMOEBA more predictive. By including more physical detail of the important short-range
interactions of biological molecules, we hope to move closer to the ultimate goal of true predictive power.
9:00AM A25.00004 Multiscale simulations of patchy particle systems combining Molecular
Dynamics, Path Sampling and Greens Function Reaction Dynamics , PETER BOLHUIS, University of Amsterdam
Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time
scales. In these systems, the reactants spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the
molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously
difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Greens Function Reaction Dynamics (GFRD) method
enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic
dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular
Dynamics Greens Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are
far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The
association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle
systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using
advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple
modes of binding. MDGFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational
dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.
9:36AM A25.00005 Prediction of purification of biopharmeceuticals with molecular dynamics1

, VINCENT USTACH, ROLAND FALLER, University of California, Davis Purification of biopharmeceuticals remains the most expensive part of protein-based
drug production. In ion exchange chromatography (IEX), prediction of the elution ionic strength of host cell and target proteins has the potential to reduce the
parameter space for scale-up of protein production. The complex shape and charge distribution of proteins and pores complicates predictions of the interactions
in these systems. All-atom molecular dynamics methods are beyond the scope of computational limits for mass transport regimes. We present a coarse-grained
model for proteins for prediction of elution pH and ionic strength. By extending the raspberry model for colloid particles to surface shapes and charge distributions
of proteins, we can reproduce the behavior of proteins in IEX. The average charge states of titratatable amino acid residues at relevant pH values are determined
by extrapolation from all-atom molecular dynamics at pH 7. The pH specific all-atom electrostatic field is then mapped onto the coarse-grained surface beads of
the raspberry particle. The hydrodynamics are reproduced with the lattice-Boltzmann scheme. This combination of methods allows very long simulation times.
The model is being validated for known elution procedures by comparing the data with experiments.
1 Defense Threat Reduction Agency (grant number HDTRA1-15-1-0054)
9:48AM A25.00006 Molecular Dynamics based lattice gas automata , ALEXANDER WAGNER, REZA PARSA,
Department of Physics, North Dakota State University We present a lattice gas (LG) model derived from an underlying Molecular Dynamics (MD) simulation.
In principle any MD simulation will result in a corresponding MDLG model. The question is then for which cases can we derive LG collision operators that
only depend on the current state of the LG system. We show that for systems that approximate an ideal gas we can recover the standard lattice Boltzmann
algorithm to good approximation. We conclude with an outlook for extending this approach to derive coarse grained lattice gas models for fluctuating dynamics
and non-ideal systems.
10:00AM A25.00007 Coarse-grained molecular dynamics simulations for giant protein-DNA

complexes. , SHOJI TAKADA, Kyoto University Biomolecules are highly hierarchic and intrinsically flexible. Thus, computational modeling calls for
multi-scale methodologies. We have been developing a coarse-grained biomolecular model where on-average 10-20 atoms are grouped into one coarse-grained
(CG) particle (1). Interactions among CG particles are tuned based on atomistic interactions and the fluctuation matching algorithm. CG molecular dynamics
methods enable us to simulate much longer time scale motions of much larger molecular systems than fully atomistic models. After broad sampling of structures
with CG models, we can easily reconstruct atomistic models, from which one can continue conventional molecular dynamics simulations if desired. Here,
we describe our CG modeling methodology for protein-DNA complexes, together with various biological applications, such as the DNA duplication initiation
complex, model chromatins, and transcription factor dynamics on chromatin-like environment. (1) Takada, S.; Kanada, R.; Tan, C.; Terakawa, T.; Li, W.;
Kenzaki, H. Modeling Structural Dynamics of Biomolecular Complexes by Coarse-Grained Molecular Simulations Accounts of Chemical Research 48: 3026-3035,
2015. (2) Shimizu, M.; Noguchi, Y.;, Sakiyama, Y.; Kawakami, H.; Katayama, T.; Takada, S. Near-atomic structural model for bacterial DNA replication
initiation complex and its functional insights. Proc. Nat. Acad. Sci. USA in press.
10:36AM A25.00008 Probing the Phase Behavior of Coarse-Grained Polymer Models with
Nested Sampling , KENNETH SALERNO1 , NOAM BERNSTEIN, U.S. Naval Research Laboratory The phase behavior of polymers is not as well
studied as that of atomic systems due to the highly correlated motion of polymers and resulting sampling difficulties. Nested sampling (NS) is a statistical
technique that allows calculation of the partition function of physical systems by eliminating a fixed fraction of configuration space at each iteration of the
algorithm. Previous studies have shown that by using NS one can directly calculate thermodynamic quantities such as heat capacity of atomic systems from
the partition function. We report results from recent work extending NS to polymeric systems using Hamiltonian and Galilean Monte Carlo sampling methods.
Bead-spring models of flexible and semi-flexible single-chain systems that exhibit a coil to globule transition are studied. Results for thermodynamic quantities,
such as the heat capacity, and chain structural quantities, like Rg , are presented. Results from physically based coarse-grained and atomistic polyethylene models
are also discussed. Altogether, these results show how NS can be applied to calculate polymer phase behavior in a computationally efficient way.
1 NRC Postdoctoral fellow in-residence at the U.S. Naval Research Laboratory
10:48AM A25.00009 Dynamics in entangled polyethylene melts using coarse-grained models ,

BRANDON L. PETERS, GARY S. GREST, Sandia National Laboratories, K. MICHAEL SALERNO, U. S. Naval Research, ANUPRIYA AGRAWAL, Washington
University in St. Louis, DVORA PERAHIA, Clemson University Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of
motion on multiple length scales. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using polyethylene (PE) as a
model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann
inversion (iBi) with 2-6 methyl groups per CG bead from all fully atomistic melt simulations for short chains. While the iBi methods produces non-bonded
potentials which give excellent agreement for the atomistic and CG pair correlation functions, the pressure P = 100-500MPa for the CG model. Correcting for
potential so P 0 leads to non-bonded models with slightly smaller effective diameter and much deeper minimum. However, both the pressure and non-pressure
corrected CG models give similar results for mean squared displacement (MSD) and the stress auto correlation function G(t) for PE melts above the melting
point. The time rescaling factor between CG and atomistic models is found to be nearly the same for both CG models. Transferability of potential for different
temperatures was tested by comparing the MSD and G(t) for potentials generated at different temperatures.

Session A26 DCP: Chemical Physics of Hydrogen Bonding I 289 - Martina Havenith, Bochum University
8:00AM A26.00001 Unravelling the structure and dynamics of concentrated aqueous proton
defects using simulations incorporating both nuclear and electronic quantum effects. , THOMAS
MARKLAND, Stanford University Aqueous proton defects give rise to a range of structural and dynamical environments that vary with concentration. These
manifest as a continuum of infra-red and Raman spectral features. However, assigning spectral features to the underlying structures formed in solution and
their dynamical interconversion remains an area of significant debate. In this talk I will show how path integral ab initio molecular dynamics simulations, where
the electronic structure is computed on the fly using density functional theory and nuclear quantum effects are included explicitly via path integral molecular
dynamics, can be used to accurately describe the spectroscopic properties of liquid water and systems with aqueous proton defects. These simulations, which
have previously been computationally intractable for such large condensed phase systems, are now possible due to our recent path integral developments. I
will discuss how these simulations can be used to elucidate the linear and multidimensional spectroscopy of concentrated acid systems and the dynamics and
structures that give rise to them.
8:36AM A26.00002 Dielectric Spectroscopy of Water: From Collective Relaxation to Quantum

Effects1 , ALEXEI SOKOLOV, University of Tennessee and Oak Ridge National Laboratory Despite many decades of studies, understanding and modelling
dynamics of bulk and confined water still remains a great challenge. We present an overview of dielectric spectroscopy studies of water in a broad temperature
range, from ambient T down to Tg136K. We demonstrate [1] that the main dielectric relaxation process of water at ambient T is a collective relaxation
similar to the so-called Debye process known for many mono-alcohols. The structural relaxation of water actually appears at much higher frequency. Combining
neutron scattering and dielectric relaxation spectroscopy we show that quantum fluctuations play a critical role in dynamics of deeply supercooled bulk water
[2,3]. Water is the lightest molecule existing in a liquid state at ambient conditions. This strongly increases probability of quantum effects and we suggest that
quantum tunneling might be the origin of waters unusual low temperature behavior [2,3]. The discovered anomalously large isotope effect in Tg of water [2]
is consistent with the quantum tunneling dominating structural relaxation of water at these temperatures. Based on these results we suggest that the apparent
Fragile-to-Strong Crossover in water dynamics can be ascribed to crossover from classical over-barrier relaxation to tunneling [3]. At the end we emphasize that
neglecting quantum effects in simulations might be the main reason of their failure in the case of water.
1. J. S. Hansen, et al., Phys. Rev. Letters 116, 237601 (2016).
2. C. Gainaru, et al,PNAS 111, N49, 17402 (2014).
3. A. L. Agapov, et al., Phys. Rev. E 91, 022312 (2015).
1 NSF DMR
9:12AM A26.00003 Theoretical and Computational Studies of the IR Spectra of Small Water
and Protonated Water Clusters , JOEL BOWMAN, Emory University Recent spectroscopic measurements of IR spectra of water and
protonated water clusters, from the from the Havenith and Johnson groups, respectively, present major challenges to theory. These include rigorous calculations
of these spectra, using high-level ab initio potential and dipole moment surface and simple models to provide insights into both the experiments and the
calculations. I will present our progress on both accounts, focusing on intermolecular and bending vibrational of the water clusters and the complex proton
stretch modes in protonated water clusters. For the latter, the central role of the Zundel potential will be emphasized.
9:48AM A26.00004 Effects of the hydrogen-bonded network on the molecular polarizability

of water1 , DEYU LU, Brookhaven Natl Lab Electronic polarization plays a crucial role in determining the structural and dynamical properties of water
with different boundary conditions. Although it is well known that the molecular polarization in condensed phases behaves substantially differently from that in
the vacuum due to the intermolecular interaction, the environmental effects have not been fully understood from first principles methods. As a result, how to
rigorously define and calculate the molecular polarizability of a water molecule in different chemical environments remains an open question. A main challenge
to this puzzle arises from the intrinsic non-local nature of the electronic susceptibility. Recently we developed an ab initio local dielectric response theory [Phys.
Rev. B 92, 241107, 2015] that partitions dielectric response in real space based on a Wannier representation. We apply this method to compute the molecular
polarizability of water in the condensed phase, and analyze the effects of the hydrogen-bonded network resulting from the crystal field, spatial confinement, and
charge transfer.
1 Thisresearch used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National
Laboratory under Contract No. DE-SC0012704.
10:00AM A26.00005 The Molecular Structural and Electronic Properties of Liquid Water by
ab initio Molecular Dynamics Simulation Based on SCAN Density Functional1 , LIXIN ZHENG, ZHAORU
SUN, XIFAN WU, Department of Physics, Temple University We performed the ab initio molecular dynamics (AIMD) simulation of liquid water based on the
recently developed SCAN meta-GGA functional. It is well-known that bulk water simulation at GGA-level DFT has several drawbacks including over-structured
H-bond, and slow diffusivity etc. With SCAN functional, the intermediate range many-body van der Waals effect is captured with a more accurate description
of covalent bond at the same time. Based on the above improved functional description, we found that the liquid water structure is also improved by a less
over-structured H-bond structure and faster diffusive property towards the experimental direction. At the same time, the electronic property including the dipole
moment and band gaps are also improved compared to GGA DFT. Our work shows that SCAN is a promising candidate for the ab initio simulation of liquid
water in the future.
1 National Science Foundation (NSF), DMR under Award DMR-1552287
10:12AM A26.00006 Quantum nature of protons in water probed by scanning tunneling mi-
croscopy and spectroscopy , JING GUO, Peking Univ, JING-TAO L, Huazhong University of Science and Technology, YEXIN FENG, Hunan
University, JI CHEN, University College London, JINBO PENG, ZEREN LIN, XIANGZHI MENG, ZHICHANG WANG, XIN-ZHENG LI, EN-GE WANG,
YING JIANG, Peking Univ, JING-TAO L TEAM, XIN-ZHENG LI TEAM The complexity of hydrogen-bonding interaction largely arises from the quantum
nature of light hydrogen nuclei, which has remained elusive for decades. Here we report the direct assessment of nuclear quantum effects on the strength of a
single hydrogen bond formed at a water-salt interface, using tip-enhanced inelastic electron tunneling spectroscopy (IETS) based on a low-temperature scanning
tunneling microscope (STM) [1]. The IETS signals are resonantly enhanced by gating the frontier orbitals of water via a chlorine-terminated STM tip, such
that the hydrogen-bonding strength can be determined with unprecedentedly high accuracy from the redshift in the O-H stretching frequency of water. Isotopic
substitution experiments combined with quantum simulations reveal that the anharmonic quantum fluctuations of hydrogen nuclei weaken the weak hydrogen
bonds and strengthen the relatively strong ones. However, this trend can be completely reversed when the hydrogen bond is strongly coupled to the polar atomic
sites of the surface. References: [1] J. Guo et al. Science. 352321 (2016).
10:24AM A26.00007 Why does hydronium diffuse much faster than hydroxide in liquid water?1 ,
MOHAN CHEN, LIXIN ZHENG, Department of Physics, Temple University, BISWAJIT SANTRA, HSIN-YU HO, Department of Chemistry, Princeton University,
ROBERT DISTASIO JR., Department of Chemistry and Chemical Biology, Cornell University, MICHAEL KLEIN, Institute for Computational Molecular Science,
Temple University, ROBERTO CAR, Department of Chemistry, Princeton University, XIFAN WU, Department of Physics, Temple University Proton transfer,
by solvated hydronium and hydroxide in water, is a fundamental process behind numerous acid-base chemical reactions. Over centuries, Grotthuss mechanism
has successfully drawn our attention to the molecular structural changes during proton transfer. Yet, the faster diffusion of hydronium than that of hydroxide
has not been fully clarified. We show that an accurate prediction of hydrogen-bond network in liquid water, which includes van der Waals interaction and
hybrid functional, is essential to address this issue. Our ab initio molecular dynamics presents that proton transfer by hydronium is consistent with the recently
proposed picture of concerted proton transfer. Furthermore, the hypercoordinated structure of hydroxide is significantly favored in the simulation with van der
Waals interaction and hybrid functional. The difference in the correlated motions between these two ions naturally ensures the faster migration of hydronium
than hydroxide in water.
1 This work is supported by DOE SciDac Award DE-SC0008626 and DE-SC0008726
10:36AM A26.00008 Discovering local order parameters in liquid water using machine learning1
, ADRIAN SOTO, Stony Brook University, DEYU LU, SHINJAE YOO, Brookhaven National Laboratory, MARIVI FERNANDEZ-SERRA, Stony Brook University
The local arrangement of water molecules in liquid phase is still being discussed and questioned. The prevailing view is that water is composed of a mixture
of two structurally different liquids. One of the main challenges has been to find order parameters that are able to discriminate the complex structures of these
distinct molecular environments. Several local order parameters have been proposed and studied in all sorts of atomistic simulations of liquid water but, to
date, none has been able to capture the predicted dual character. This presents an ideal problem to treat with methods capable of unveiling information from
complex data. In this talk we will discuss how local order parameters can be constructed from molecular dynamics trajectories by using machine learning and
other related techniques.
1 Work was partially supported by DOE Award No. DE-FG02-09ER16052, by DOE Early Career Award No. DE-SC0003871, by BNL LDRD 16-039
project and BNL Contract No. DE-SC0012704.
10:48AM A26.00009 Conformation-Specific Infrared and Ultraviolet Spectroscopy of Cold

[YAPAA+H]+ and [YGPAA+H]+ Ions1 , ANDREW DEBLASE, CHRISTOPHER HARRILAL, JOHN LAWLER, NICOLE BURKE2 ,
SCOTT MCLUCKEY, ZWIER TIMOTHY, Purdue Univ Incorporation of the unnatural D-proline stereoisomer into a peptide sequence is a typical strategy to
synthesize model -hairpin loops. Using conformation-specific IR and UV spectroscopy of cold ( 10 K) gas-phase ions, we unravel the inherent conformational
preferences of the D P and L P diastereomers in the protonated peptide [YAPAA+H]+ because only intramolecular interactions are possible in this isolated
regime. Consistent with the solution phase studies, one of the conformers of [YAD PAA+H]+ is folded into a -hairpin turn. However, a second predominant
-turn conformer family is identified. The [YAL PAA+H]+ stereoisomer discourages -hairpin formation. We show that the trans (D P)cis (L P) isomerization
is sterically driven and can be reversed by substituting [YGL PAA+H]+ for [YAL PAA+H]+ . Therefore, we provide a basis for understanding residue-specific
alterations in the potential energy surface and reveal new insights into the origin of -hairpin formation from the bottom-up.
1 NationalScience Foundation (NSF CHE 1213289) and the U.S. Department of Energy (Office of Basic Energy Sciences under Award Number FG02-
00ER15105)
2 Current Affiliation: Kellogs

Session A27 FIAP: Fractional Quantum Hall Effect I. 290 -
N 1
8:00AM A27.00001 Universal DC Hall conductivity of Jains state = 2N 1
, DUNG NGUYEN, DAM
SON, Univ of Chicago We present the Fermi-liquid theory of the fractional quantum Hall effect to describe Jains states with filling fraction = 2NN1 ,
that are near half filling. We derive the DC Hall conductivity H (k) in closed form within the validity of our model. The results show that, without long
range interaction, DC Hall conductivity has the universal form which doesnt depend on the detail of short range Landaus parameters Fn . When long range
interaction is included, DC Hall conductivity depends on both long range interaction and Landaus parameters. We also analyze the relation between DC Hall
conductivity and static structure factor.
1 This work was supported by the Chicago MRSEC, which is funded by NSF through grant DMR-1420709
8:12AM A27.00002 Modular Transformations of Fermionic Fractional Quantum Hall Phases1 ,

ALAN TRAN, University of California, Santa Barbara, PARSA BONDERSON, Station Q, Microsoft Research, MENG CHENG, Yale University The universal
properties (fusion and braiding) of quasiparticles in bosonic topologically ordered phases can be described by unitary modular tensor categoreis (UMTCs). The
modular transformations of such systems on surfaces, such as a torus, are directly related to the mutual and self statistics of the quasiparticles. Fermionic
topologically ordered phases similarly have associated UMTCs, which describe the universal properties of not just their quasiparticles, but also their fermionic
vortices. We explain the relation of the fermionic modular (spin-modular) transformations to the corresponding UMTC data. We validate this prescription for
a variety of fractional quantum Hall states by explicitly computing the fermionic modular transformations on the FQH wavefunctions.
1 The author acknowledges support from Microsoft.
8:24AM A27.00003 Central Charge from Adiabatic Transport of Cusp Singularities in the
Quantum Hall Effect , TANKUT CAN, Simons Center for Geometry and Physics We identify the central charge of fractional quantum Hall
(FQH) states by studying adiabatic evolution in the parameter space of singular surfaces. In particular, we study FQH states on a punctured sphere and compute
the Berry curvature under adiabatic motion of cusp singularities at the punctures. The Berry curvature is finite in the large N limit and completely controlled
by the central charge, a robust geometric response coefficient.
8:36AM A27.00004 Coulomb anomaly in the tunneling between compressible quantum Hall
bilayers: the role of partial spin polarization , PATRICK LEE, DEBANJAN CHOWDHURY, BRIAN SKINNER, MIT Tunneling
of electrons into a two-dimensional electron system is known to exhibit a Coulomb anomaly, in which the tunneling conductance vanishes at low energy due
to a many-body interaction effect. In this way, measurement of the Coulomb anomaly can be used as a probe of many-body correlations. Here we discuss the
tunneling conductance between two identical copies of the half-filled Landau level, for which the Coulomb anomaly arises from many-body correlations between
composite Fermions. We focus in particular on the dependence of the conductance on the spin polarization in the electron system and on the layer separation,
and we compare with recent experiments [1]. [1] J. Eisenstein et al., PRB 94, 125409 (2016).
8:48AM A27.00005 Collective mode excitations of the = 0 QH state in graphene , YAFIS BARLAS,
University of California at Riverside In high magnetic fields, graphene at the charge neutrality point ( = 0) becomes an insulator. This is due to valley-
dependent interactions within the zeroth Landau level (LL) that result in canted anti-ferromagnetic (CAF) spin ordering. As the Zeeman energy is increased,
the CAF state transitions to a quantum Hall ferromagnetic state, with symmetry protected counter-propagating edge modes. This non-local signal has been
verified in tilted-fields. Using a microscopic model with valley-dependent interactions in the zeroth LL, we derive an effective SU (4) spin model Hamiltonian
for = 0 QH state. We use this model to calculate the collective valley and spin excitations in the = 0 QH state. In the long wavelength limit, the collective
spin and valley excitation energies scale as vq, in the = 0 CAF state. We also calculate the energy of the neutral topological spin and valley Skyrmions
in the = 0 QH state. The role of the collective mode excitation on the spin and valley transport in the = 0 insulating QH state will be addressed.
9:00AM A27.00006 Lattice Monte Carlo Study of Composite Fermion Liquid (CFL) State
Berry Phase on Torus1 , JIE WANG, SCOTT GERAEDTS, Princeton University, E. H. REZAYI, California State University, Los Angeles, F. D.
M. HALDANE, Princeton University The CFL state is a gapless state that can occur at Landau-level filling 1/m when m is even, and an emergent Fermi
surface for composite fermions forms. The Berry phase associated with moving one composite fermion around Fermi surface is predicted from the theory of
the anomalous quantum Hall effect in two-dimensional metals to determine the Hall conductivity. We examine this quantity in the CFL state using a model
wavefunction (on the torus) that explicitly exhibits a Fermi surface, and has been show to give very good agreement with states found in exact diagonalization
(ED) studies. We have implemented a many-body analog of the k-space Berry curvature formalism that generalized the one-body form based on the periodic
part of a single-particle Bloch wavefunction. This model wavefunction is studied by the Monte Carlo method for much larger sizes than can be studied using
ED, based on a new mathematically-exact discretized formulation of holomorphic states on the torus which greatly simplifies the Monte-Carlo studies.
1 Department of Energy Office of Basic Energy Sciences. Grant No. DE-SC0002140
9:12AM A27.00007 Quantitative Theory of Tunneling in a Bilayer System in a Strong Magnetic

Field1 , YUHE ZHANG, JAINENDRA K. JAIN, Pennsylvania State Univ, J. P. EISENSTEIN, California Institute of Technology Tunnel transport in a
bilayer system provides valuable insight into the strongly correlated non-Fermi liquid nature of the composite fermion Fermi sea and FQH states. We identify
the peak current with a hard interlayer exciton, in which the tunneling electron is uncorrelated, modulo the Pauli avoidance, with the background state. This
identification is supported by an accurate quantitative agreement of the calculated energy of the hard exciton with the experimentally measured value. The
dependence of this energy on an additional parallel magnetic field is also quantitatively explained in terms of a lateral offset in the positions of the electron
and hole of the exciton. We further estimate the critical Zeeman energy where transition occurs from a fully spin polarized composite fermion Fermi sea to a
partially spin polarized one, carefully incorporating corrections due to finite width and Landau level mixing, and find it to be in very good agreement with the
Zeeman energy where a qualitative change has been observed at small bias voltage in a recent experiment [Eisenstein et al., Phys. Rev. B 94, 125409 (2016)].
1 We acknowledge financial support from the DOE Grant No. DE-SC0005042.
9:24AM A27.00008 Magnetic Field Induced Interlayer Charge Transfer in Interacting Electron
Bilayer Systems , HAO DENG, Princeton University, YANG LIU, Stanford University, LOREN N. PFEIFFER, KENNETH W. WEST, KIRK W.
BALDWIN, MANSOUR SHAYEGAN, Princeton University We report that the layer densities of an asymmetric electron bilayer system change with the
sweeping of perpendicular magnetic field. By monitoring each layers density independently, we observe oscillations of layer densities as a function of magnetic
field. The interlayer charge transfer can be partially explained by the alignment of Landau levels in different layers. A simple calculation based on this mechanism
qualitatively explains the experimental results; the discrepancy, however, points to the role of many-body interaction in bilayer systems. This interlayer charge
transfer provides a means to study the interlayer interaction in the presence of high magnetic fields. Work supported by the NSF (Grants DMR-1305691,
ECCS-1508925, and MRSEC DMR-1420541), the DOE Basic Energy Sciences (Grant DE-FG02-00-ER45841), the Gordon and Betty Moore Foundation (Grant
GBMF4420), and the Keck Foundation.
9:36AM A27.00009 Design rules for modulation doped AlAs quantum wells1 , YOON JANG CHUNG, K.
W. BALDWIN, K. W. WEST, D. KAMBUROV, M. SHAYEGAN, L. N. PFEIFFER, Princeton Univ AlxGa1-xAs/AlAs/AlxGa1-xAs quantum wells were grown
with various barrier compositions ranging from x=0.26 to x=0.8. We investigate the modulation doping characteristics of the samples by magneto-transport
measurements. The carrier concentration in the well peaks near the barrier alloy fraction of x=0.26 in the dark and near x=0.38 after illumination with a red
LED. This behavior is consistent with the results in a separate study for AlxGa1-xAs/GaAs/AlxGa1-xAs quantum wells in the range of x=0.26 to x=1.0. We
show from a charge transfer model that the calculated energy difference between the conduction band offset at the well interface and the donor energy level,
EC-ED, coincides for the two types of wells. This implies that, despite the differing positions of the conduction band minimum for the GaAs and AlAs wells,
the doping of either well is governed by the electronic properties of the barrier. Based on this knowledge we designed high quality AlAs quantum wells with low
(1 x 1011 cm2 ) and high (3 x 1011 cm2 ) density, and the magneto-transport data show clear signals of the fractional quantum Hall effect (2/3, 3/5, 4/7 for
low density and 5/3, 8/5 for high density).
1 Worksupported by the NSF (Grants DMR-1305691, ECCS-1508925, and MRSEC DMR-1420541), the DOE Basic Energy Sciences (Grant DE-FG02-
00-ER45841), the Gordon and Betty Moore Foundation (Grant GBMF4420), and the Keck Foundation.
9:48AM A27.00010 Particle-Hole Symmetry and Topological Order in the Second Landau
Level1 , PHILIP ZUCKER, DIMA FELDMAN, Brown University The = 5/2 filling factor remains a tantalizing possible physical realization of non-
abelian anyons, but the reality remains unclear. The bound of the universal scaling exponent g given by tunneling experiments and the observation of upstream
neutral modes restrict significantly the realm of possible = 5/2 states. This scaling bound is inconsistent with the Anti-Pfaffian and the observation of
a topologically protected upstream neutral mode is incompatible with the Pfaffian, the two states most favored by numerics. We review a classification of
previously proposed and other possible states at = 5/2 and identify the topological orders that fit best with the experimental data.
1 NSF Grant No. DMR-1205715.

10:00AM A27.00011 On the effective theory of quantum Hall edge , JIMMY HUTASOIT, OLEKSANDR
GAMAYUN, VADIM CHEIANOV, Lorentz Institute, Leiden University The edge of a quantum Hall state can be described by a chiral conformal field theory
(CFT). As this is an effective theory, one must also consider deformations to the chiral CFT. I will revisit the formulation of perturbation theory in the presence
of such deformations by considering two examples that exhibit exact solution. An ubiquitous feature of such an effective edge theory is that it exhibits emergent
symmetries that were not parts of the underlying Hamiltonian. As a result, electron operators constructed out of the effective degrees of freedom form multiplets
transforming under the emergent symmetry. Even though the deformations mentioned above can break the emergent symmetry, it is interesting to explicitly
construct edge theories with exactly one electron operator. This is related to an open problem in classifying non-trivial CFT simple current with trivial tensor
structure.
10:12AM A27.00012 Pairing of particle-hole symmetric composite fermions in half-filled Lan-

dau level , ZHIQIANG WANG1 , Physics & Astronomy, McMaster University, SUDIP CHAKRAVARTY, Physics & Astronomy, University of California,
Los Angeles In a recent proposal of the half-filled Landau level, the composite fermions are taken to be Dirac particles and particle-hole symmetric. Cooper
pairing of these composite fermions in different angular momentum channels, `, can give rise to different kinds of Pfaffian states. In addition to the well-known
Moore-Read Pfaffian and anti-Pfaffian states, a new putative particle-hole symmetric Pfaffian state, corresponding to the swave pairing channel, was also
proposed. However, the possible underlying pairing mechanism is not clear at all. In this work we provide a specific pairing mechanism for realizing some of
these Pfaffian states. We show that there can be nonzero pairing in angular momentum channels |`| 1 depending on the magnitude of a coupling constant.
There is a quantum phase transition from the Dirac composite Fermi-liquid state to Cooper pairing states in angular momentum channels |`| 1 as the coupling
constant is tuned across its critical point value. Surprisingly the particle-hole symmetric ` = 0 channel pairing turns out to be impossible irrespective of the size
of the coupling constant.
1 This work was done when I was affiliated with Physics & Astronomy, University of California, Los Angeles
10:24AM A27.00013 Bosonic Analogue of Dirac Composite Fermi Liquid , DAVID MROSS, Weizmann
Institute of Science, JASON ALICEA, OLEXEI MOTRUNICH, Caltech The status of particle-hole symmetry has long posed a challenge to the theory of the
quantum Hall effect. It is expected to be present in the half-filled Landau level, but is absent in the conventional field theory, i.e., the composite Fermi liquid.
Recently, Son proposed an alternative, explicitly particle-hole symmetric theory which features composite fermions that exhibit a Dirac dispersion. In my talk, I
will introduce an analogous particle-hole-symmetric metallic state of bosons at odd-integer filling. This state hosts composite fermions whose energy dispersion
features a quadratic band touching and corresponding 2 Berry flux, protected by particle-hole and discrete rotation symmetries. As in the Dirac composite Fermi
liquid introduced by Son, breaking particle-hole symmetry recovers the familiar Chern-Simons theory. I will discuss realizations of this phase both in 2D and on
bosonic topological insulator surfaces, as well as its signatures in experiments and simulations.
10:36AM A27.00014 Quasiparticles Charge in Hole-States of the FQHE , MOTY HEIBLUM, MITALI
BANERJEE, VLADIMIR UMANSKY, Braun Center for Sub-Micron Research, Dept. of Condensed Matter Physics, Weizmann Institute of Science, Rehovot,
Israel 76100 Current and energy flow in fractional hole-states of the first Landau level; namely, with filling in the range 1/2<<1, is much more complicated
than in the particle-states (Laughlins, 1/2>>0). In the hole-states topological counter-propagating charge and/or neutral edge-modes coexist, moving charge
and energy downstream as well as upstream. While their thermal conductance [1] and the proliferation of upstream neutral modes were recently reported [2,3],
their partitioned quasiparticle charge was studied only in =2/3 [3]. Studying the main hole-states =2/3, 3/5, and 4/7, we found a universal behavior.
The apparent partitioned charge (by a QPC) was always e = e, as deduced from shot-noise measurements. The surprising part was that the Fano factor
was not due to charge partitioning; but was directly related to the fragmentation of upstream neutral modes to particle-hole pairs. The fragmentation led to
current fluctuations with the observed, quantized, Fano factor [3]. [1] M. Banerjee et al., To be published. [2] H. Inoue et al., Nat. Comm. 5, 4067 (2014). [3]
R. Sabo et al., arXiv:1603.06908.
10:48AM A27.00015 Fluid dynamics with Hall viscosity: variational approach , ALEXANDER ABANOV,
Stony Brook University, GUSTAVO MONTEIRO, University of Campinas Hall (odd) viscosity is a non-dissipative part of fluid stress tensor allowed in isotropic
two-dimensional fluids with broken parity. In this work we formulate the variational principle for hydrodynamics of compressible fluids with Hall viscosity in
arbitrary geometric and electromagnetic background fields as well as study the responses of such fluids to external perturbations. Using the developed variational
approach we consider various constraints on fluid dynamics. Motivated by dynamics of quantum Hall droplets, we impose for example a constraint relating fluid
vorticity to its density as suggested in [1]. We also consider various boundary conditions and applications of variational principle in studies of fluids with Hall
viscosity. [1] M. Stone. Superfluid dynamics of the fractional quantum Hall state. Phys. Rev. B, 42, 212217 (1990).

Session A28 DMP FIAP DCOMP GQI: Dopants and Defects in Semiconductors I: Quantum
Information 291 - Paul Koenraad, Eindhoven University of Technology
8:00AM A28.00001 A photonic link for donor spin qubits in silicon , STEPHANIE SIMMONS, Simon Fraser
University Atomically identical donor spin qubits in silicon offer excellent native quantum properties, which match or outperform many qubit rivals. To scale
up such systems it would be advantageous to connect silicon donor spin qubits in a cavity-QED architecture. Many proposals in this direction introduce strong
electric dipole interactions to the otherwise largely isolated spin qubit ground state in order to couple to superconducting cavities. Here I present an alternative
approach, which uses the built-in strong electric dipole (optical) transitions of singly-ionized double donors in silicon. These donors, such as chalcogen donors S+,
Se+ and Te+, have the same ground-state spin Hamiltonians as shallow donors yet offer mid-gap binding energies and mid-IR optical access to excited orbital
states. This photonic link is spin-selective which could be harnessed to measure and couple donor qubits using photonic cavity-QED. This approach should be
robust to device environments with variable strains and electric fields, and will allow for CMOS- compatible, bulk-like, spatially separated donor qubit placement,
optical parity measurements, and 4.2K operation. I will present preliminary data in support of this approach, including 4.2K optical initialization/readout in
Earths magnetic field, where long T1 and T2 times have been measured.
8:36AM A28.00002 Towards single atom devices: weak localization in embedded phosphorus
delta layers in silicon , JOSEPH HAGMANN, XIQIAO WANG, PRADEEP NAMBOODIRI, JONATHAN WYRICK, ROY MURRAY, M. D.
STEWART, RICHARD SILVER, CURT RICHTER, NIST - Natl Inst of Stds & Tech Key to the fabrication of devices based on the deterministic placement of
dopants in silicon is the formation of phosphorus dopant monolayers and the overgrowth of high quality crystalline Si. Lithographically defined dopant delta-layers
can be formed with a scanning tunnel microscope which can pattern device features on a hydrogen-terminated silicon surface by exposing Si dangling bonds
at specific locations and implanting phosphorus at these locations with atomic precision. We describe advancements in the dopant formation and overgrowth
processes necessary to produce prototypical few-atom devices in a controlled solid-state environment. The structure of the samples is determined from a suite of
measurements that includes STM, TEM, and SIMS, and is directly correlated with the electrical properties measured by magnetotransport. We examine the effect
of delta layer quality on the weak localization (WL) observed in these samples at low temperatures and low magnetic fields. We present parameters extracted
from the fit of the WL feature to the Hikami-Larkin-Nagaoka equation that, alongside descriptions of delta-layer quality and dopant diffusion, demonstrate a
method of testing these aspects of sample synthesis through electrical transport.
8:48AM A28.00003 Optimizing the properties of defects at Si surfaces using quantum con-
finement and strain1 , PETER SCHERPELZ, Institute for Molecular Engineering, University of Chicago, GIULIA GALLI, Institute for Molecular
Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory By manipulating hydrogen-passivated silicon surfaces with
an STM tip, dangling bonds (DBs) can be created, which behave as quantum dots with potential applications for quantum information technology. Here we
use density functional and many-body perturbation theory calculations to study a single DB on Si(100), and demonstrate how the properties of DB states can
be altered in order to design the behavior of DB quantum dots. We show that while in thick Si films the singly-occupied DB state is resonant with the bulk
valence band, in quantum-confined thin films the state is an isolated impurity state in the band gap. We also find that strain can further isolate DBs in the
gap of the material, depending on the sample geometry and morphology. Finally, we calculate charge transition levels and show how these also depend on the
sample structural properties. These findings suggest new methods for tuning the properties of defects used in quantum information, and also inform on the
parameters required to perform converged simulations of silicon surfaces.
1 Research supported by the IC Postdoctoral Research Fellowship Program.
9:00AM A28.00004 Localization and Correlations in Chains of Donors in Si.1 , AMINTOR DUSKO DO
AMARAL OLIVEIRA, Physics Institute - UFRJ, ALAIN DELGADO, Department of Physics, uOttawa, ANDRE SARAIVA, Physics Institute - UFRJ, PAWEL
HAWRYLAK, Department of Physics, uOttawa, BELITA KOILLER, Physics Institute - UFRJ Experiments on nanowires of donors in silicon (Si) show
metal-insulator transition and ohmic conductance. The understanding of such properties is challenging in view of the expected localization of single-particle
electronic states in imperfect 1D systems and many-body localization in strongly interacting 1D systems. We explore disordered nanostructures within a standard
single electron approach. Many-body effects are assessed by treating ordered chains. The electronic wavefunction in substitutional P donor nanowires in Si
is given as a linear combination of dopant ground state orbitals. The electron-electron (e-e) interactions are included by extending the tunneling Hamiltonian
into an extended Hubbard-Kanamori Hamiltonian (HKH). Besides the single particle parameters, on-site energy and nearest-neighbors hopping, the HKH model
includes Hubbard (U) and nearest-neighbors direct (V) e-e terms. We compute U and V using the single electron orbitals. Except for U, all parameters depend
on relative positions of donor pairs in Si lattice. In the non-interacting regime, disorder leads to electron localization quantified by the localization length. We
study the impact of hopping and disorder on observed conductance and the effect of e-e interactions on real space correlations and on absorption of light.
1 work partially supported by the Brazilian agencies CNPq, FAPERJ, and CAPES
9:12AM A28.00005 A Well-Defined STM Image Resulting From Current-Induced Defect Fluc-
tuations: The Butterfly On Si(001):H and Ge(001):H1 , DANIEL SANCHEZ-PORTAL, MADS ENGELUND, Centro de Fisica
de Materiales CSIC-UPV/EHU and DIPC, THOMAS FREDERIKSEN, DIPC and IKERBASQUE, Basque Foundation for Science, Bilbao, Spain, SZYMON
GODLEWSKI, MAREK KOLMER, RAFAL ZUZAK, BARTOSZ SUCH, MAREK SZYMONSKI, Centre for Nanometer-Scale Science and Advanced Materials
(NANOSAM), Jagiellonian Univ., Krakow, Poland Dangling bond (DB) arrays on Si(001):H and Ge(001):H surfaces can be patterned with atomic precision
and exhibit complex and rich physics. Scanning tunneling microscopy (STM) images of DB arrays are often difficult to interpret and simulate. Recently it was
shown that low-temperature imaging of unoccupied states of an unpassivated dimer on Ge(001):H results in a symmetric butterfly-like STM pattern, despite
that the equilibrium dimer configuration is expected to be a bistable, buckled geometry. Here, based on a thorough characterization of the low-bias switching,
we propose a new imaging model featuring a dynamical two-state rate equation.[1] On both Si(001):H and Ge(001):H, we can reproduce the observed features,
which strongly corroborates that the patterns arise from fast switching events and provides insight into the relation between the tunneling current and switching
rates. We envision that our imaging model can be applied to simulate other bistable systems. [1] M. Engelund et al., Phys. Chem. Chem. Phys. 18, 19309-17
(2016) doi: 10.1039/c6cp04031d.
1 FP7-FET-ICT PAMS (contract 610446), 2014/15/D/ST3/02975, MAT2013-46593-C6-2-P, IT-756-13
9:24AM A28.00006 Quantum point contacts for electrons on H-Si(111) surfaces using a Ga
focused-ion beam for direct-write implant lithography , LUKE D. ROBERTSON, B. E. KANE, Laboratory for Physical
Sciences, University of Maryland Quantum point contacts (QPCs) realized in materials with anisotropic electron mass, such as Si, may exhibit valley filter
phenomena leading to extreme sensitivity to single donor occupancy, and thus are of interest to measurement schemes for donor-based quantum information
processing. To this end, we have developed ambipolar devices on a H-Si(111):Si(100)/SiO2 flip-chip assembly which utilize in-plane, degenerately doped n+ (P)
and p+ (B) contacts to probe transport in a 2D electron system (2DES). In addition to providing electrostatic isolation of carriers, these p-type contacts can be
used as lateral depletion gates to modulate the 2DES conductance, and if extended to the nanoscale can lead to 1D confinement and quantized conductance
of the 2DES. In this talk, I will describe our efforts to use a Ga focused-ion beam for direct-write implant lithography to pattern QPCs and Ga nanowires
on H-Si(111) surfaces. I will present low temperature (4.2K) conductance data collected on 30nm Ga nanowires to demonstrate their effectiveness as lateral
depletion gates, and discuss on going measurements to confine and modulate the conductance of the 2DES using Ga QPCs.
9:48AM A28.00008 Ab initio theory of spin-orbit coupling for quantum bits in diamond ex-
hibiting dynamic Jahn-Teller effect1 , ADAM GALI, GERGO THIERING, Wigner Research for Physics, Hungarian Academy of Sciences
Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged
nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the
spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states
and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong
electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab
initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state
that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV)
centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz
region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond.
1 EU FP7 DIADEMS project (contract no. 611143)
10:00AM A28.00009 High-frequency EPR of surface impurities on nanodiamond1 , ZAILI PENG,

VIKTOR STEPANOV , Department of Chemistry, University of Southern California, SUSUMU TAKAHASHI, Department of Chemistry, University of Southern
California; Department of PhysicsAstronomy, University of Southern California Diamond is a fascinating material, hosting nitrogen-vacancy (NV) defect
centers with unique magnetic and optical properties. There have been many reports that suggest the existence of paramagnetic impurities near surface of various
kinds of diamonds. Electron paramagnetic resonance (EPR) investigation of mechanically crushed nanodiamonds (NDs) as well as detonation NDs revealed g2
like signals that are attributed to structural defects and dangling bonds near the diamond surface. In this presentation, we investigate paramagnetic impurities
in various sizes of NDs using high-frequency (HF) continuous wave (cw) and pulsed EPR spectroscopy [1]. Strong size dependence on the linewidth of HF
cw EPR spectra reveals the existence of paramagnetic impurities in the vicinity of the diamond surface. We also study the size dependence of the spin-lattice
and spin-spin relaxation times (T1 and T2 ) of single substitutional nitrogen defects in NDs Significant deviations from the temperature dependence of the
phonon-assisted T1 process were observed in the ND samples, and were attributed to the contribution from the surface impurities. [1] F.H.Cho, V.Stepanov, R.
D. Akiel, X. Zhang, andS. Takahashi, submitted (2016).
1 This work was supported by the Searle Scholars Program and the National Science Foundation (DMR-1508661 and CHE-1611134).
10:12AM A28.00010 Polarization and Optically Detected Magnetic Resonance of P1 Centers

in Diamond1 , ERIC KAMP, BRIAN CARVAJAL, NITIN SAMARTH, Pennsylvania State Univ To achieve the highest magnetic field sensitivity,
sensors for nitrogen vacancy (NV) center magnetometry require high densities of NV centers. In these sensors, the electron spin of the substitutional nitrogen
(P1) center is the primary cause of decoherence. One route to eliminate this decoherence is to polarize the P1 centers. We demonstrate a simple technique for
transferring optically induced polarization in the NV center onto the P1 center, relying on simultaneous driving of the mutual spin flip transitions within the
NV-P1 center system and optical pumping of the NV center. By modeling the density operators for this system, we show that due to the large optically induced
spin polarization of the NV center, this process generates large enhancements in the P1 center spin polarization. To corroborate our models, we compared them
with optically detected magnetic resonance (ODMR) signals generated by the mutual spin flip transitions at zero field. Further, we show that the generated
polarization enables ODMR measurements of the P1 center, conditional on the driving of mutual spin flip transitions. This technique should enable polarization
of the electronic component of the P1 center and prolong coherence times of high-density NV center ensembles at room temperature.
1 Funded by NSF-DMR1306510 and by the Penn State REU program under NSF-DMR1460920.
10:24AM A28.00011 Efficient coherent driving of NV centers in a YIG-nanodiamond hybrid

platform1 , PAOLO ANDRICH, CHARLES F. DE LAS CASAS, XIAOYING LIU, HOPE L. BRETSCHER, PAUL F. NEALEY, DAVID D. AWSCHALOM,
Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637, USA, F. JOSEPH HEREMANS, Materials Science Division, Argonne National
Laboratory, Argonne, Illinois 60439, USA The nitrogen-vacancy (NV) center in diamond is an ideal candidate for room temperature quantum computing
and sensing applications. These schemes rely on magnetic dipolar interactions between the NV centers and other paramagnetic centers, imposing a stringent
limit on the spin-to-spin separation. For instance, creating multi-qubit entanglement requires two NV centers to be within a few nanometers of each other,
limiting the possibility for individual optical and microwave (MW) control. Moreover, to sense spins external to the diamond lattice the NV centers need to
be within few nanometers from the surface, where their coherence properties are strongly reduced. In this work, we address these limitations using a hybrid
YIG-nanodiamond platform where propagating spin-waves (SWs) are used to mediate the interaction between a MW source and a NV center ensemble, thereby
relaxing the requirements imposed by dipolar interactions. In particular, we show that SWs can be used to amplify a MW signal detected by the NV centers
by more than two orders of magnitude, allowing us to obtain ultra-low energy SW-driven coherent control of the NV centers. These results demonstrate the
potentials of YIG-ND hybrid systems for the realization of enhanced quantum sensing and scalable computing devices.
1 This work is supported by the ARO MURI program and the AFOSR
10:36AM A28.00012 Tunneling barrier height spectroscopy with single-electron tunneling

events , K AMBAL, C .C. WILLIAMS, C BOEHME, Department of Physics and Astronomy, University of Utah, Salt Lake City, 84112, USA The
energy of individual localized defect states in dielectric films has been measured by Dynamic Tunneling Force Microscopy [1]. Here, the tunneling dynamics
of single electrons from a Fermi reservoir to these localized defect states in a silicon dioxide thin-film at 77K is studied using quartz tuning-fork based force
detection with a Pt scanning-probe tip. When the tip-Fermi energy is aligned to a localized defect state, random tunneling of individual electrons between
state and tip occurs, causing cantilever-detected electrostatic forces to exhibit random telegraph noise. The tunneling rate dependence on the tip-sample gap
determines the local tunneling barrier height. The experiments demonstrate single-electron tunneling barrier height spectroscopy of individual defect states and
suggest their applicability for tunneling based single-spin detection [2]. [1] Wang et al, Appl. Phys. Lett. 105, 052903 (2014) [2] Payne et al, Phys. Rev. B 91,
195433 (2015).
10:48AM A28.00013 Electronic and Structural Symmetry of Quantum Emitters in Hexagonal
Boron Nitride1 , ANNEMARIE EXARHOS, DAVID HOPPER, RICHARD GROTE, JENNIFER SAOUAF, University of Pennsylvania, AUDRIUS
ALKAUSKAS2 , Center for Physical Sciences and Technology, LEE BASSETT, University of Pennsylvania Analogous to three-dimensional wide-bandgap
semiconductors like diamond and silicon carbide, hexagonal boron nitride (h-BN) hosts isolated defects exhibiting single-photon emission at room temperature.
The ability to create quantum emitters within a two-dimensional material promises breakthrough advances in quantum sensing, photonics, and use in multi-
functional heterostructures. Critical to such applications, however, is an understanding of the physics underlying h-BNs quantum emission. Here, we characterize
the angular dependence of h-BN defect fluorescence as a function of excitation polarization. Using single-crystal exfoliated h-BN films treated to create quantum
emitters, we study correlations between the defect dipole orientation and the h-BN crystallographic axes with fluorescence spectroscopy and electron backscatter
diffraction. Initial studies indicate a weak correlation of the absorptive dipole with the h-BN lattice, although some dipoles are notably uncorrelated with the
lattice (Exarhos et al., arXiv:1609.02641 (2016)). Additionally, grain boundaries and local lattice strain may play a role in the absorptive dipole orientation.
1 Work supported by the Army Research Office (W911NF-15-1-0589), NSF MRSEC (DMR-1120901), and the Research Council of Lithuania (No.
M-ERA.NET-1/2015).
2 2nd affiliation: Kaunas University of Technology

Session A29 DLS: Optical Frequency Combs - Generation, Metrology & Applications 292 -
8:00AM A29.00001 Microresonator based Frequency Combs , KERRY VAHALA, Cal Tech No abstract available.
8:36AM A29.00002 Coherent Optical Signal Processing using Semiconductor Based Frequency
Combs , PETER DELFYETT, CREOL, The College of Optics & Photonics, Univ. Central Florida The development of stabilized optical frequency combs
has led to a revolution in many areas of optical spectroscopy, metrology, communications and signal processing. The size, weight, cost and power consumption
of frequency comb sources plays an important role in determining whether these sources are suitable for specific applications. In that light, many of these
application areas could benefit from the existence of chip scale frequency comb sources for use in fully integrated systems on a chip. This talk will cover
recent developments in semiconductor based comb sources and their use in ultrafast optical signal processing applications. Specifically, we will focus on results
pertaining to comb stabilization, synchronization and coherence between independent combs, and using the combs for arbitrary waveform generation and
measurement, and pattern recognition.
9:12AM A29.00003 Ultra-low noise combs in the palm of your hand1 , THOMAS R. SCHIBLI, University of
Colorado, Department of Physics, Boulder, CO 80309-0390 Mode-locked lasers are attractive tools for precision measurements and for photonic microwave
generation. The technology around these lasers has rapidly evolved, and with the invention of optical frequency combs, fs-technology has become a ubiquitous
tool science and engineering. At first, most of these combs were generated by bulky and delicate Kerr-Lens mode-locked Ti:sapphire systems, but have now been
mostly replaced by the much more robust and compact fiber lasers. However, the move from table-top solid-state lasers to the fully self-contained fiber systems
came with a price: the optical phase noise performance degraded due to design constraints. While this is of no concern for most spectroscopic applications, it
poses a challenge for applications that require excellent short-term phase noise performance, such as, for example, required for photonic microwave generation.
While much of this has been improved by ingenious laser designs, it remains a challenge to obtain ultra-low phase-noise combs from high-repetition-rate fiber
lasers. Here we present a new approach consisting of a monolithic cavity design, in which the laser light is fully confined inside an optical material. Thanks to
this monolithic design, these solid-state lasers are inherently robust against environmental perturbations, such as acoustics, vibrations, air pressure and humidity.
Opposed to the omnipresent mode-locked fiber lasers, these monolithic lasers exhibit very low round-trip loss, dispersion and nonlinearities. As a result, they
produce highly stable pulse trains, with free-running relative line-widths of the order of a few Hz in the optical domain, despite their moderately high fundamental
repetition rates of 1 GHz. The compact design further simplifies integration into complex systems, and eliminates the need for an optics bench or a vibration
isolated platform. These lasers produce less than 0.2 W of heat, and are fully turn-key.
1 This work was supported by the DARPA PULSE program with a grant from AMRDEC and by the NSF Early Career Award.
9:48AM A29.00004 A Few Atoms Too Many: Unravelling Molecular Complexities with
Frequency Comb Spectroscopy , BRYCE BJORK, JILA, National Institute of Standards and Technology and University of Colorado,
Department of Physics, University of Colorado, Boulder, CO 80309, USA Cavity-enhanced frequency comb spectroscopy1 has blossomed into a widely
versatile tool2 , allowing for trace gas sensing, transient absorption spectroscopy, and the study of buffer gas cooled molecules3 . This technique offers the unique
and simultaneous blend of broad spectral bandwidth, high sensitivity, and high spectral resolution. Recently, we have applied this technique to the important
OH+COH+CO2 reaction, which has long been studied due to its importance in atmospheric and combustion environments4 . Using this technique in the
mid-IR, we simultaneously monitor the real-time concentrations of the initial reactants, intermediate transient species, and final products, including for example
trans-DOCO, cis-DOCO, OD, and CO2 from the deuterated reaction OD+COD+CO2 . By determining the time dependencies of these transient molecules,
we directly quantify fundamental rate constants and branching yields for the first time. This talk will cover our application of the frequency comb to chemical
kinetics as well as the characterization of large molecules in a cold Helium buffer gas environment. Finally, I will discuss the extension of the frequency comb
beyond 6 microns.
In collaboration with: Jun Ye, JILA, National Institute of Standards and Technology and University of Colorado, Department of Physics, University of
Colorado, Boulder, CO 80309, USA
1 M. J. Thorpe et al., Broadband cavity ringdown spectroscopy for sensitive and rapid molecular detection. Science 311, 1595-1599 (2006).
2 F. Adler et al., Cavity-enhanced direct frequency comb spectroscopy: technology and applications. Annu. Rev. Anal. Chem. 3, 175-205 (2010).
3 B. Spaun et al., Continuous probing of cold complex molecules with infrared frequency comb spectroscopy. Nature 533, 517-520 (2016).
4 B. J. Bjork et al., Direct Frequency Comb Measurement of OD + CO DOCOKinetics.Science354, 444 448(2016).
10:24AM A29.00005 Optical Frequency Division for Low Noise RF to W Band Signal Genera-
tion , FRANKLYN QUINLAN, National Institute of Standards and Technology Modern optical frequency references have extraordinary spectral purity, with
lasers stabilized to passive optical reference cavities reaching fractional frequency instabilities below 1016 at 1 second, and optical atomic clocks approaching
1018 at 104 seconds. Both the short- and long-term stability providing by ultrastable optical references can find new utility after high fidelity conversion to the
electrical domain, including precision microwave spectroscopy, navigation and radar systems, and an optical clock-based redefinition of the SI second. Frequency
division from an optical reference at 100s of THz to RF and microwave frequencies is performed by phase locking an optical frequency comb to the optical
reference, followed by optical-to-electrical conversion with a high-speed photodetector. This process generates RF and microwave carriers at the harmonics of the
repetition rate of the optical frequency comb, all of which ideally maintain the fractional stability of the optical reference. This talk will cover the performance
of current and next-generation optical references, as well as the current and required performance of optical frequency combs and optical-to-electrical conversion
needed to support the exquisite performance available in the optical domain. To date, 1 second instability <1015 at 10 GHz has been demonstrated, limited
by the optical reference. Optical-to-electrical conversion has been shown to support state-of-the-art optical references, with added noise at a level of 1017 at 1
second, and <1019 at 103 seconds. Techniques to extend the frequency range into the millimeter-wave domain while maintaining 1015 fractional instability,
as well as arbitrary frequency generation with sub-millihertz precision tuning, will also be discussed.

Session A30 DMP: Graphene: Structure, Defects, and Functionalization 293 - Nathan Guisinger,
Argonne National Laboratory
8:00AM A30.00001 Self-assembly of environmental adsorbates on graphene and other 2D

materials , PATRICK GALLAGHER, University of California, Berkeley Graphene sheets on atomically flat substrates are expected to be flat. Yet
recent studies of nominally flat graphene using high-resolution atomic force microscopy have revealed an apparently corrugated surface: topography scans show
large-scale periodic structures of stripes whose period is 4 nm and whose amplitude can be a few tenths of a nanometer. I will present scanning probe and optical
measurements that show that these stripes are self-assembled environmental adsorbates, the chemical identity of which is still under study. This self-assembly
appears to be common on 2D materials, as the same phenomenon occurs on sheets of hexagonal boron nitride, and 4 nm-periodic stripes were recently observed
on molybdenum disulfide by another group. I will discuss the impact of the self-assembled stripes on the frictional, optical, and electronic properties of graphene
samples.
8:36AM A30.00002 Templated Functionalization of Epitaxial Graphene1 , MICHAEL BEDZYK, JONATHAN

EMERY, GAVIN CAMPBELL, SUMIT KEWALRAMANI, JUSTICE ALABOSON, XIAOLONG LIU, ITAMAR BALLA, MARK HERSAM, Northwestern Univ
Nanoscale control and integration of disparate materials on graphene is a critical step towards the development of graphene-based electronics and sensors.
Among different graphene substrates, epitaxial graphene (EG) on SiC provides several advantages for functionalization, including high electronic quality, tunable
substrate coupling, wafer-scale processability, and crystalline ordering that can template commensurate growth. Exploiting the wafer-scale registry of EG on SiC
to template self-assembly and heterostructure materials; we have demonstrated multiple avenues toward functionalization that each offer distinct modifications
to the electronic and chemical properties of the underlying graphene. The local functionalized structure and electronic nature is revealed through scanning
tunneling microscopy (STM) and atomic force microscopy (AFM). The precise multi-length scale structure at and below the top surface layer is determined via
simultaneous grazing incidence small- and wide- angle X-ray scattering (GISAXS/GIWAXS), which gives the relative orientations of the in-plane lattice vectors
of the EG, SiC, and functionalized material. We used this scan-probe/X-ray scattering method to examine systems of epitaxial MoS2 and organically templated
OPA nanowires on EG/SiC(001).
1 MRSEC NSF DMR-1121262
8:48AM A30.00003 Electronic transport properties of tungsten-decorated monolayer graphene

, JAMIE ELIAS, ERIK HENRIKSEN, Washington Univ The impact of tungsten adatoms on the electronic properties of monolayer graphene has been studied.
Using a cryogenic probe capable of in situ deposition of sub-monolayer coatings of most metals, we have evaporated tungsten onto the surface of graphene
devices. For dilute coatings up to a 2.5% coverage, the adatoms are found to donate electrons to the graphene, becoming charged impurities that reduce the
carrier mobility. In addition, multiple lines of evidence point to the adatoms being isolated, point-like charge impurities, rather than clusters. Analysis of the
conductivity at zero magnetic field, as well as the ratio of transport to quantum scattering times, suggests the adatoms are located approximately 1 nm above
the surface. Surprisingly, this is about five times higher than predicted by density functional theory. Furthermore, we find a large discrepancy between the
expected density of adatoms based on geometric changes in the evaporation source, when compared with the induced change in electron density due to charge
doping. We hypothesize that both this discrepancy in evaporation densities, and the 1 nm separation, are a consequence of a remnant layer of PMMA residues
from device fabrication.
9:00AM A30.00004 Transport properties of contaminated metal-graphene interfaces , BERNHARD

KRETZ, Donostia International Physics Center (DIPC), Spain, CHRISTIAN S. PEDERSEN, DANIELE STRADI, MADS BRANDBYGE, Center for Nanos-
tructured Graphene, Department of Micro- and Nanotechnology, DTU, Denmark, ARAN GARCIA-LEKUE, Donostia International Physics Center (DIPC) and
IKERBASQUE, Basque Foundation for Science, Spain Interfaces between 2D nanostructures and bulk materials play an important role for a wide range of
nanotechnology applications. Recently, graphene-metal contacts have been extensively studied and built into devices. In the process of fabricating such graphene-
metal devices, contamination of the contact, and thus, doping of the graphene, may occur. Theoretical and experimental studies have shown, that controlled
edge doping can significantly change the electronic structure of graphene.[1] Nevertheless, when occurring in an uncontrolled manner, edge-contamination has
the potential of hugely modifying the electronic properties of graphene-metal interfaces in unforeseen ways. In our work, we carry our first-principles transport
calculations to systematically investigate the influence of different edge-contaminations on the electronic and transport properties of graphene-metal contacts.
Our studies shed light on the impact of the contaminants, as well as of the metal and of the contact conformation, on the conductance properties of such
interfaces.
[1] P. Wagner et al., J. Phys. Chem. C 117, 26790 (2013); J. Cai et al, Nat. Nano 9, 896 (2014).
9:12AM A30.00005 Manipulation of Dirac cones in metal-intercalated epitaxial graphene1 , CAI-

ZHUANG WANG, MINSUNG KIM, MICHAEL TRINGIDES, KAI-MING HO, Ames Laboratory and Iowa State University, Ames, IA 50011 Graphene is one
of the most attractive materials from both fundamental and practical points of view due to its characteristic Dirac cones. The electronic property of graphene
can be modified through the interaction with substrate or another graphene layer as illustrated in few-layer epitaxial graphene. Recently, metal intercalation
became an effective method to manipulate the electronic structure of graphene by modifying the coupling between the constituent layers. In this work, we show
that the Dirac cones of epitaxial graphene can be manipulated by intercalating rare-earth metals. We demonstrate that rare-earth metal intercalated epitaxial
graphene has tunable band structures and the energy levels of Dirac cones as well as the linear or quadratic band dispersion can be controlled depending on the
location of the intercalation layer and density. Our results could be important for applications and characterizations of the intercalated epitaxial graphene.
1 Supported by the U.S. DOE-BES under Contract No. DE-AC02-07CH11358.

9:24AM A30.00006 Interactions of Metal Nanoparticles through Graphene , LI-WEI HUANG, CHIA-SENG
CHANG, Institute of Physics, Academia Sinica, SURFACE AND NANO SCIENCE LAB TEAM We employed ultra-high vacuum electron microscopy to
investigate the interactions of metal nanoparticles through the graphene membrane. We observe that both aligning and repelling behaviors between the particles
on the two sides of the graphene can happen, depending on the specific combination of Ag/Graphene/Ag, Cu/Graphene/Cu, or Au/Graphene/Au. Our findings
reveal several potential mechanisms governing the interactions between the nanoparticles on and through a graphene.
9:36AM A30.00007 Purely substitutional nitrogen on graphene/Pt(111) unveiled by STM and

first principles calculations , JOSE M. GOMEZ-RODRIGUEZ, ANA MARTIN-RECIO, Dept. Fisica de la Materia Condensada, Universidad
Autonoma de Madrid, Spain, CARLOS ROMERO-MUNIZ, PABLO POU, RUBEN PEREZ, Dept. Fisica Teorica de la Materia Condensada, Universidad
Autonoma de Madrid, Spain Nitrogen doping of graphene can be an efficient way of tuning its pristine electronic properties. Several techniques have been
used to introduce nitrogen atoms on graphene layers. The main problem in most of them is the formation of a variety of C-N species that produce different
electronic and structural changes on the 2D layer. Here we report on a method to obtain purely substitutional nitrogen on graphene on Pt(111) surfaces.
A detailed experimental study performed in situ, under ultra-high vacuum conditions with scanning tunneling microscopy, low energy electron diffraction and
Auger electron spectroscopy of the different steps on the preparation of the sample, has allowed us to gain insight into the optimal parameters for this growth
method, that combines ion bombardment and annealing. This experimental work is complemented by first-principles calculations that provide the variation of
the projected density of states due to both the metallic substrate and the nitrogen atoms. These calculations enlighten the experimental findings and prove
that the species found are graphitic nitrogen. This easy and effective technique leads to the possibility of playing with the amount of dopants and the metallic
substrate to obtain the desired doping of the graphene layer.
9:48AM A30.00008 Ab Initio Calculations of Nitrogen Functionalization of Graphene , OLIVIER

MALENFANT-THUOT, GERMAIN ROBERT-BIGRAS, LUC STAFFORD, MICHEL COTE, Universite de Montreal Our collaboration between theorists and
experimentalists aims to achieve nitrogen functionalization of graphene with the late-afterglow regime of a microwave plasma. We hope this technique will
give us a better control on the functionalization due to the small density of interacting atoms in the late-afterglow and a drastic diminution of induced defects
compared to standard plasma functionalization techniques. With the software package ABINIT, we carried out first-principles calculations of different nitrogen
atoms configurations in a graphene sheet. We obtained their formation energies to study whether they are realistic. We found that vacancies in the graphene
sheet facilitate the incorporation of nitrogen atoms and, in particular, that the substitutional doping has the lowest formation energy. We also studied the
energetic of nitrogen atoms adsorbed above the carbon plane and the interactions between those atoms. Using the Nudged Elastic Band method (NEB), we
were able to calculate energy barriers for the diffusion and the in-plane absorption of these atoms.
10:00AM A30.00009 Study the motion of domain wall in bilayer and trilayer graphene , LILI JIANG,
Univ of California - Berkeley, ZHIWEN SHI, Shanghai Jiao Tong University, SHENG WANG, FENG WANG, Univ of California - Berkeley, NANO-OPTICS
TEAM Layer-stacking domain walls in graphene strongly alters its electronic properties and gives rise to fascinating new physics. In bilayer graphene, domain
walls between AB- and BA-stacking feature quantum valley Hall edge states, which promised novel approach to control valley degree for valleytronic devices; in
trilayer graphene, they are connections of in-plane heterojunctions consisting of metallic ABA-stacking and semiconducting ABC-stacking. Domain walls take
the form of soliton and can move freely in crystal. Near-field infrared nanoscopy is a powerful tool for visualizing domain walls in bilayer and trilayer graphene.
In this study, we use near-field nano-imaging technique to investigate the motion of domain walls in bilayer and trilayer graphene.
10:12AM A30.00010 Critical behavior of curvature localization in graphene1 , MRITYUNJAY KOTHARI,

MOON-HYUN CHA, KYUNG-SUK KIM, Brown University A multilayer graphene, when compressed, elastically buckles to a triangular crinkle shape even at
the early stage of post bifurcation, with its maximum local slope change within a few degrees. Our DFT calculation shows that the graphene crinkle localizes
and focuses surface curvature up to more than 101 nm1 along a narrow ridge of approximately 1nm width, and nullifies it elsewhere. In contrast, Koiter
analysis of multilayer buckling predicts a simple-mode supercritical bifurcation, and progressive weak curvature focusing up to at most 103 102 nm1 in
a width of tens of nms. However, when we include flexo-electric effects explicitly in the classical model, we observe instantaneous localization of curvature, at
the onset of bifurcation, down to 1 nm width with curvature focusing close to the DFT prediction. The localization produces curvatures up to three orders of
magnitude higher than the maximum curvature of a single-layer graphene wrinkle with an equivalent amplitude. The computational and theoretical predictions
are in good agreement with our experimental studies in which we also demonstrated aligning of charged molecules with crinkle surface charges of flexo-electric
polarization.
1 The research has been supported by U.S. NSF (Awards 1462785 & 1563591)
10:24AM A30.00011 Molecular dynamics study on friction of multigrain graphene , ADITYA

KAVALUR, WOO KYUN KIM, Univ of Cincinnati In addition to its extraordinary mechanical, electronic, and chemical properties, graphene is also a
promising material for solid lubrication, which can be used for both macroscopic and small-length scale devices such as MEMS/NEMS. Although a significant
number of research efforts have been devoted to unveiling the physical origin of its tribological properties from both experimental and theoretical standpoints,
there are still many phenomena which remain far from completely understood. Graphene synthesized by CVD (chemical vapor deposition) is featured with
the multi-grain structure, which may have detrimental effects on its mechanical and tribological properties. However, the friction of polycrystalline graphene
has rarely been studied. In this study, we investigate the tribological properties of polycrystalline graphene using molecular dynamics methodology. Multigrain
structures are created using a novel method and tested against pristine substrates (P-M), these results are compared with pristine-pristine (P-P) interactions. The
P-M models exhibit a lower and wider range of friction forces, which may be explained through their individual configurations and a novel orientation-dependent
mechanism of friction.
10:36AM A30.00012 Giant and Tunable Anisotropy of Nanoscale Friction in Graphene , RODRIGO
CAPAZ, MARCOS MENEZES, Univ Fed Rio de Janeiro, Brazil, CLARA ALMEIDA, MARCELO DE CICCO, CARLOS ACHETE, INMETRO, Brazil, BENJAMIN
FRAGNEAUD, Univ Fed Juiz de Fora, Brazil, LUIZ GUSTAVO CANCADO, Univ Fed Minas Gerais, Brazil, RICARDO PAUPITZ, DOUGLAS GALVAO, Unicamp,
Brazil, RODRIGO PRIOLI, PUC-RJ, Brazil The nanoscale friction between an atomic force microscopy tip and graphene is investigated using friction force
microscopy (FFM). During the tip movement, friction forces are observed to increase and then saturate in a highly anisotropic manner. As a result, the friction
coefficient of graphene is highly dependent on the scanning direction: Under some conditions, the energy dissipated along the armchair direction can be 80%
higher than along the zigzag direction. In comparison, for highly-oriented pyrolitic graphite (HOPG), the friction anisotropy between armchair and zigzag
directions is only 15%. This giant friction anisotropy in graphene results from anisotropies in the amplitudes of flexural deformations of the graphene sheet
driven by the tip movement, not present in HOPG. The effect can be seen as a novel manifestation of the classical phenomenon of Euler buckling at the
nanoscale, which provides the non-linear ingredients that amplify friction anisotropy. Simulations based on a novel version of the 2D Tomlinson model (modified
to include the effects of flexural deformations), as well as fully atomistic molecular dynamics simulations and first-principles density-functional theory (DFT)
calculations, are able to reproduce and explain the experimental observations.
10:48AM A30.00013 Experimental observation of ballistic nanofriction on graphene1 , BRANDON
BLUE, MICHAEL LODGE, University of Central Florida, CHUN TANG, University of California, Merced, WILLIAM HUBBARD, University of California, Los
Angeles, ASHLIE MARTINI, University of California, Merced, BEN DAWSON, MASA ISHIGAMI, University of Central Florida Recent calculations [Guerra
et al, Nature Materials, 9, 634 (2010)] have predicted that gold nanocrystals slide on graphite with two radically different friction coefficients depending
on their speeds. At high sliding speeds in the range of 100?m/s, nanocrystals are expected to behave radically differently in what is known as the ballistic
nanofriction regime. In this work, we present a direct measurement of ballistic nanofriction for gold nanocrystals on graphene. Nanocrystals are deposited
onto an oscillating graphene-coated quartz crystal microbalance (QCM) in-situ under UHV and allowed to periodically ring down. After deposition, frictional
parameters are measured as a function of oscillatory velocity to investigate the predicted velocity dependence of friction. Lubricity beyond even the predictions
of ballistic nanofriction is observed at much lower surface velocities than expected, with drag coefficients approaching 8.65*1014 kg/s. In comparison to the
theoretically-predicted value of 2.0*1013 kg/s, our results suggest a much lower interaction strength than proposed in contemporary models of nanoscopic
sliding contacts even at relatively low speeds.
1 This
work is based on research supported by the National Science Foundation, Grant No. 0955625 (MLS, BTB, BDD and MI) and Grant No.
CMMI-1265594 (CT and AM). BDD and MI were also supported by the Intelligence Community Postdoctoral Fellowship.

Session A31 DMP: Carbon Nanotubes and Related Materials: Transport and Devices 294 -
Masahiro Ishigami, University of Central Florida
8:00AM A31.00001 Understanding the physics that causes hysteresis in carbon nanotube
transistors, a key step toward high performance and energy-efficiency , REBECCA PARK, Department of
Electrical Engineering, Stanford University Three-dimensional (3D) integration is a promising technology that achieves higher energy efficiency, higher
performance, and smaller footprint than todays planar, 2D technology [1]. In particular, carbon nanotube field-effect transistors (CNFETs) enable monolithic
3D integration due to its low-temperature processing (<400 C) [2]. Although CNFETs promise high-performance and energy-efficient digital systems, large
hysteresis has long remained a challenge. Our approach to eliminating hysteresis is based on our understanding of the physics that lead to hysteresis [3]:
Understanding the sources of hysteresis: We develop a novel measurement technique called the Pulsed Time-Domain Measurement (PTDM) which
enables quantification of charged traps responsible for hysteresis. Leveraging a physics-based model, we study the mechanism of the charge trapping process.
Eliminating hysteresis: After gaining a deeper understanding of the sources of hysteresis, we are able to develop a VLSI-compatible, solid-state fabri-
cation method that mitigates the effect of traps. On average, we achieve hysteresis of less than 0.5% of the gate-source voltage sweep range.
Reference:
[1] M.M. Sabry Aly, M. Gao, G. Hills, C.-S. Lee, G. Pitner, M.M. Shulaker, T.F. Wu, M. Asheghi, J. Bokor, F. Franchetti, K.E. Goodson, C. Kozyrakis, I.
Markov, K. Olukotun, L. Pileggi, E. Pop, J. Rabaey, C. Re, H.-S. P. Wong, S. Mitra, Energy-Efficient Abundant-Data Computing: The N3XT 1,000X, IEEE
Computer, pp. 24 33, December 2015
[2] M. Shulaker, T. Wu, A. Pal, K. Saraswat, H.-S. P. Wong, S. Mitra, Monolithic 3D Integration of Logic and Memory: Carbon Nanotube FETs, Resistive
RAM, and Silicon FETs, IEEE International Electron Devices Meeting (IEDM), paper 27.4, pp. 638 641, December 15 17, San Francisco, 2014
[3] R. S. Park, M. M. Shulaker, G. Hills, L. S. Liyanage, S. Lee, A. Tang, S. Mitra, H.-S. P. Wong, Hysteresis in Carbon Nanotube Transistors: Measurement
and Analysis of Trap Density, Energy Level, and Spatial Distribution, ACS Nano 10, pp. 4599 4608, March2016
8:36AM A31.00002 High Efficiency Carbon Nanotube Thread Antennas , ELIE BENGIO, Department
of Chemical and Biomolecular Engineering, Rice University, DAMIR SENIC, NIST Communications Technology Laboratory, LAUREN TAYLOR, DMITRI
TSENTALOVICH, Department of Chemical and Biomolecular Engineering, Rice University, PEIYU CHEN, Department of Electrical and Computer Engineering,
Rice University, CHRISTOPHER HOLLOWAY, DAVID NOVOTNY, NIST Communications Technology Laboratory, AYDIN BABAKHANI, Department of
Electrical and Computer Engineering, Rice University, CHRISTOPHER LONG, JAMES BOOTH, NATHAN ORLOFF, NIST Communications Technology
Laboratory, MATTEO PASQUALI, Department of Chemical and Biomolecular Engineering, Rice University Although previous research has explored the
underlying theory of high-frequency behavior of carbon nanotubes (CNTs) and CNT bundles for antennas, there is a gap in the literature for direct experimental
measurements of radiation efficiency. Here we report a novel measurement technique to accurately characterize the radiation efficiency of quarter-wavelength
monopole antennas made from CNT thread. At medical device (1 GHz) and Wi-Fi (2.4 GHz) frequencies, we measured the highest absolute values of radiation
efficiency in the literature for CNT antennas, matching that of copper wire. We also report the first direct experimental observation that, contrary to metals,
the radiation efficiency of the CNT thread improves significantly at higher frequencies. These results pave the way for practical applications of CNT thread
antennas, particularly in the aerospace and wearable electronics industries where weight saving is a priority.
8:48AM A31.00003 Electrostatic and chemical doping of C60-filled nanotubes , WU SHI, Lawrence
Berkeley National Laboratory; University of California, Berkeley, HAMID BARZAGAR, SEITA ONISHI, University of California, Berkeley, ALEX ZETTL,
Lawrence Berkeley National Laboratory; University of California, Berkeley C60-filled nanotubes, known as fullerene peapods, have attracted considerably
interest for many years not only because of their peculiar hybrid structures but also due to their anticipated unique electronic properties and potential applications,
such as memory effects and high temperature superconductivity. However, the superconducting or even truly metallic behavior has not yet been achieved. In
this study, we use both the electrostatic and chemical methods to effectively dope the C60-filled nanotubes and modulate their transport properties. TEM
characterization and low temperature transport results on these doped samples will be presented.
9:00AM A31.00004 Wafer-scale, massively parallel carbon nanotube arrays for realizing field
effect transistors with current density exceeding silicon and gallium arsenide , MICHAEL ARNOLD, University
of Wisconsin-Madison Calculations have indicated that aligned arrays of semiconducting carbon nanotubes (CNTs) promise to outperform conventional
semiconducting materials in short-channel, aggressively scaled field effect transistors (FETs) like those used in semiconductor logic and high frequency amplifier
technologies. These calculations have been based on extrapolation of measurements of FETs based on one CNT, in which ballistic transport approaching
the quantum conductance limit of 2Go =4e2 /h has been achieved. However, constraints in CNT sorting, processing, alignment, and contacts give rise to
non-idealities when CNTs are implemented in densely-packed parallel arrays, which has resulted in a conductance per CNT far from 2Go . The consequence has
been that it has been very difficult to create high performance CNT array FETs, and CNT array FETs have not outperformed but rather underperformed channel
materials such as Si by 6x or more. Here, we report nearly ballistic CNT array FETs at a density of 50 CNTs um1 , created via CNT sorting, wafer-scale
alignment and assembly, and treatment. The on-state conductance in the arrays is as high as 0.46 Go per CNT, and the conductance of the arrays reaches
1.7 mS um1 , which is 7x higher than previous state-of-the-art CNT array FETs made by other methods. The saturated on-state current density reaches 900
uA um1 and is similar to or exceeds that of Si FETs when compared at equivalent gate oxide thickness, off-state current density, and channel length. The
on-state current density exceeds that of GaAs FETs, as well. This leap in CNT FET array performance is a significant advance towards the exploitation of
CNTs in high-performance semiconductor electronics technologies. Brady GJ, Way AJ, Safron NS, Evensen HT, Gopalan P, Arnold MS, Quasi-ballistic carbon
nanotube array transistors with current density exceeding Si and GaAs, SCIENCE ADVANCES, 2 (9), e1601240 (2016)
9:36AM A31.00005 Selective burning of metallic single-walled carbon nanotubes for integration
of transistors , KEIGO OTSUKA, TAIKI INOUE, SHOHEI CHIASHI, Univ of Tokyo, SHIGEO MARUYAMA, Univ of Tokyo, National Institute of
Advanced Industrial Science and Technology High-density arrays of semiconducting single-walled carbon nanotubes (s-SWNTs) are promising building blocks
for next-generation digital systems. Since direct growth of SWNTs on single-crystal substrates offers excellent alignment and cleanliness, much effort has been
made to avoid short circuits derived from metallic SWNTs (m-SWNTs) by selective etching from as-grown aligned SWNTs. Although electrical breakdown is
a powerful tool because of high selectivity of the removal and compatibility with high-density SWNTs, it would remarkably degrades on-current in ultrascaled
devices because extremely high field is required to cut SWNTs. We propose a method for full-length burning of m-SWNTs triggered by Joule self-heating toward
pure s-SWNT arrays and integration of transistors. The burning of SWNTs was enhanced by polymer coating and additional water vapor. The burning length
was increased from 100 nm to 5.5 um (half of the SWNT length) on average. We found the burning length was restricted by one-way burning from breakdown
position, where oxidation occurred first. By controlling the breakdown position, nearly full-length burning was achieved for all m-SWNTs. Multiple transistors
were fabricated along the obtained s-SWNT arrays, showing excellent performance.
9:48AM A31.00006 Room temperature single photon generation at 1. 5 m from covalent

dopant states of carbon nanotubes , HAN HTOONB, XIAOWEI HE, NICOLAI HARTMANN, XUEDAN MA, STEPHEN DOORN,
Center for Integrated Nanotechnologies, Los Alamos National Laboratory, CENTER FOR INTEGRATED NANOTECHNOLOGIES, LOS ALAMOS NATIONAL
LABORATORY TEAM Recent demonstration that oxygen dopant states covalently attached to the single-walled carbon nanotubes (SWCNTs) are capable
of emitting single photons at room-T (RT) opens the possibility of building room-T electrically-driven single photon sources for quantum communication
applications.1 The RT single photon generation was not observed only at wavelength beyond 1.3 m. Here in this work we demonstrate RT single photon
generation at 1. 5 m from diazonium dopant states of (10,3) nanotubes. 1 Ma, Xuedan. et al. Nature Nanotech. 2015, 10, 671
10:00AM A31.00007 Single photon generation through exciton-exciton annihilation in air-

suspended carbon nanotubes1 , AKIHIRO ISHII, TAKUSHI UDA, RIKEN and The University of Tokyo, YUICHIRO K. KATO, RIKEN
Carbon nanotubes have great potential for single photon sources as they have stable exciton states even at room temperature and their emission wavelengths
cover the telecommunication bands. In recent years, single photon emission from carbon nanotubes has been achieved by creating localized states of excitons.
In contrast to such an approach, here we utilize mobile excitons and show that single photons can be generated in air-suspended carbon nanotubes, where
exciton diffusion length is as long as several hundred nanometers and exciton-exciton annihilation is efficient.2 We perform photoluminescence microscopy
on as-grown air-suspended carbon nanotubes in order to determine their chirality and suspended length. Photon correlation measurements are performed on
nanotube emission at room temperature using a Hanbury-Brown-Twiss setup with InGaAs/InP single photon detectors. We observe antibunching with a clear
excitation power dependence, where we obtain g (2) (0) value less than 0.5 at low excitation powers, indicating single photon generation. We show such g (2) (0)
data with different chiralities and suspended lengths, and the effects of exciton diffusion on single photon generation processes are discussed.
1 Work supported by KAKENHI (26610080, 16H05962), The Canon Foundation, and MEXT (Photon Frontier Network Program, Nanotechnology
Platform). A.I. is supported by MERIT and JSPS Research Fellowship, and T.U. is supported by ALPS.
2 A. Ishii et al. Phys. Rev. B 91, 125427 (2015).
10:12AM A31.00008 An electronic beam splitter realized with crossed graphene nanoribbons1
, THOMAS FREDERIKSEN, Donostia International Physics Center (DIPC) and Ikerbasque, PEDRO BRANDIMARTE, MADS ENGELUND, Centro de Fisica
de Materiales CSIC-UPV/EHU, NICK PAPIOR, Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), ARAN GARCIA-LEKUE, Donostia International
Physics Center (DIPC) and Ikerbasque, DANIEL SANCHEZ-PORTAL, Centro de Fisica de Materiales CSIC-UPV/EHU Graphene nanoribbons (GNRs) are
promising components in future nanoelectronics. We have explored a prototype 4-terminal semiconducting device formed by two crossed armchair GNRs
(AGNRs) using state-of-the-art first-principles transport methods.2 We analyze in detail the roles of intersection angle, stacking order, inter-GNR separation,
and finite voltages on the transport characteristics. Interestingly, when the AGNRs intersect at = 60 , electrons injected from one terminal can be split into
two outgoing waves with a tunable ratio around 50% and with almost negligible back-reflection. The splitted electron wave is found to propagate partly straight
across the intersection region in one ribbon and partly in one direction of the other ribbon, i.e., in analogy of an optical beam splitter. Our simulations further
identify realistic conditions for which this semiconducting device can act as a mechanically controllable electronic beam splitter with possible applications in
carbon-based quantum electronic circuits and electron optics.
1 FP7-FET-ICT PAMS (610446), MAT2013-46593-C6-2-P, IT-756-13

2 P. Brandimarte et al., arXiv:1611.03337
10:24AM A31.00009 Selective sensing of ethylene and glucose using carbon-nanotube-based

sensors: An ab initio investigation , YAN LI, MIROSLAV HODAK, WENCHANG LU, JERRY BERNHOLC, North Carolina State
University Functionalized carbon nanotubes have great potential for nanoscale sensing applications, yet many aspects of their sensing mechanisms are
not understood. We investigate two paradigmatic sensor configurations for detection of biologically important molecules through ab initio calculations: a
non-covalently functionalized nanotube for glucose detection and a covalently functionalized nanotube for ethylene detection. Despite of their structural and
chemical simplicities, glucose and ethylene control key life processes of humans and plants, respectively. We evaluate the sensors electrical conductance and
transmission coefficients at the full density-functional theory level via the non-equilibrium Greens function method. A clear atomistic picture emerges about
the mechanisms involved in glucose and ethylene sensing. While functionalized semiconducting nanotubes exhibit good sensitivities in both cases, the current
through metallic nanotubes is only weakly affected by analyte attachment. We also investigate the effects of band gaps of the nanotubes and changes to the
receptors on the detection sensitivities. These quantitative results can guide the design of improved sensors.
10:36AM A31.00010 Room temperature stable single molecule rectifiers with graphite elec-
trodes , IVAN RUNGGER, National Physical Laboratory, Teddington, TW11 0LW, UK, V. KALIGINEDI, University of Bern, Switzerland, A. DROGHETTI,
Universidad del Pais Vasco, Spain, H. OZAWA, Chuo University, Japan, A. KUZUME, University of Bern, Switzerland, M. HAGA, Chuo University, Japan, P.
BROEKMANN, A. V. RUDNEV, University of Bern, Switzerland In this combined theoretical and experimental study we present new molecular electronics
device characteristics of unprecedented stability at room temperature by using electrodes based on highly oriented pyrolytic graphite with covalently attached
molecules. To this aim, we explore the effect of the anchoring group chemistry on the charge transport properties of graphite/molecule contacts by means of
the scanning tunneling microscopy break-junction technique and ab initio simulations. The theoretical approach to evaluate the conductance is based on density
functional theory calculations combined with the non-equilibrium Greens function technique, as implemented in the Smeagol electron transport code 1 . We also
demonstrate a strong bias dependence and rectification of the single molecule conductance induced by the anchoring chemistry in combination with the very low
density of states of graphite around the Fermi energy. We show that the direction of tunneling current rectification can be tuned by anchoring group chemistry.
1 A. Rocha et al., Nature Mater. 4, 335 (2005); A. Rocha et al., Phys. Rev. B 73, 085414 (2006); I. Rungger et al., Phys. Rev. B 78, 035407 (2008)
10:48AM A31.00011 Ballistic thermophoresis on graphene1 , ERIO TOSATTI, EMANUELE PANIZON, ROBERTO
GUERRA, SISSA The textbook thermophoretic force acting on a diffusing body in a fluid is proportional to the local temperature gradient. Not so for a
diffusing physisorbed body on a submicron sized 2D suspended layer. A non-equilibrium Molecular Dynamics study of a test nanosystem - a gold nanocluster
adsorbed on a single graphene sheet of length L clamped between two temperatures T apart - reveals a phoretic force that is parallel to, but essentially
independent of, the gradient magnitude T /L up to a substantial L of up to 150 nm. This is argued to represent ballistic thermophoresis, where the force is
provided by the flux of massively excited flexural phonons, whose flow is in turn known to be ballistic and distance-independent up to relatively long scattering
lengths before the eventual onset of the more standard diffusive regime. The surprising thrust and real momentum provided by the flexural modes are analysed
and understood in terms of the large mass non-uniformity involved with these modes. The ensuing surf-riding of adsorbates on the vibrating 2D hard sheet, and
the resulting gradient independent thermophoretic force, are not unlikely to possess practical applications.
1 ERC MODPHYSFRICT Advanced Grant No. 320796

Session A32 DMP: Devices from 2D Materials 295 - Xiaobo Yin, University of Colorado Boulder
8:00AM A32.00001 TBD - Devices from 2D Materials: Function, Fabrication and Character-
ization , TONY HEINZ, Stanford University No abstract available.
8:36AM A32.00002 Switching between hidden charge density wave phases in 1T-TaS2 1 , MICHAEL
ALTVATER, GUOHONG LI, JAE WOOK KIM, SANG-WOOK CHEONG, EVA Y. ANDREI, Rutgers Univ Recent experimental progress studying the multitude
of correlated electronic properties of the layered material 1T-TaS2 has revealed peculiar electronic phases which exist out of thermal equilibrium yet remain stable
for surprisingly long time periods. TaS2 is a 2D material that has attracted much attention due to its rich electronic spectrum exhibiting several charge density
wave phases accessible through varying temperature as well as a low temperature superconducting phase at high pressure or extreme carrier doping. Applying
voltage pulses across the sample at low temperatures suddenly switches the sample from an insulating commensurate-charge density wave state into a spectrum
of thermally inaccessible metallic phases. These newly observed hidden phases hold promising device applications such as electronic oscillators, memristors, and
Landau switches. In this work, we explore the electronic transport properties of 1T-TaS2 in these hidden phases and the dynamics of switching between them
using voltage pulses. This study provides insight into the microscopic details of these processes and motivates further investigation of such details.
1 Work supported by NSF EFRI2-DARE 13-583 and DOE-FG02-99ER45742
8:48AM A32.00003 Thermal transports in two-dimensional materials. , XIANGFAN XU, Center for Phononics
and Thermal Energy Science, School of Physics Science and Engineering, Tongji University, BAOWEN LI, Department of Mechanical Engineering, University
of Colorado Boulder As atomically thick two-dimensional (2D) materials, Graphene and Boron nitride (BN) exhibits extraordinary optical and mechanical
properties, and extremely high thermal conductivity. Being very stable nanometer-thick membrane that can be suspended between two leads, graphene and BN
provide a perfect test platform for studying thermal transport in 2D systems. Here, we report experimental measurements of thermal conduction in suspended
single layer graphene and few-layer BN. a) We found that thermal conductivity in single layer graphene increases with sample length (L) and remains length-
dependent with logL at T= 300K even for lengths much larger than the averaged phonon mean free path, providing experimental evidence of the Breakdown
of Fouriers law in thermal conduction. b) We observed a thickness-dependent thermal conductivity in bilayer suspended h-BN with the room temperature
value reaching as high as 484 W/(mK), exceeding that in bulk h-BN. These results are the consequence of the two-dimensional nature of phonons and provide
fundamental understanding into thermal transports in two-dimensional materials.
9:00AM A32.00004 2D Materials: Science and Technology.1 , ANTONIO HELIO CASTRO NETO, Natl Univ of
Singapore Two-dimensional (2D) materials is one of the fastest growing research areas in science. In the last 5 years there has been amazing developments
in the area of synthesis, characterization, manipulation and development of new van der Waals heterostructures with these materials. These developments are
allowing a deeper scientific understanding of the physics of 2D materials and also creating an immense industrial interest. In this seminar I will cover some of
these develpments and point out new opportunities.
1 AHCN acknowledges the National Science Foundation (NRF) of Singapore for financial support.
9:36AM A32.00005 Demonstration of Persistent Optical Gating Effect in MoS2 and Graphene 1
, ERZSEBET C. VINCENT, ANDREW L. YEATS, PETER J. MINTUN, KAN-HENG LEE, Institute for Molecular Engineering, University of Chicago, HUI
GAO, Department of Chemistry, University of Chicago, JIWOONG PARK, DAVID D. AWSCHALOM, Institute for Molecular Engineering, University of Chicago
Two-dimensional layered materials (2DLMs) offer a wide range of emergent properties beyond those of the bulk species, making them attractive for novel
technologies. One important example is the direct modulation of the electrical and other physical properties of 2DLMs using their strong interactions with the
supporting substrate. Recently, we demonstrated a persistent, all-optical gating effect in thin films of topological insulators, an effect which was based on the
optical modulation of space-charge in an underlying SrTiO3 substrate [1]. Here, we show that this optical gating effect can be utilized as a means of locally
controlling the chemical potential in other ultra-thin electronic systems. We will present systematic optical and electrical transport measurements on monolayer
graphene and the transition metal dichalcogenide MoS2 , showing a persistent, bidirectional optical effect on the carrier concentration of these materials when
they are grown or placed on SrTiO3 . We will also discuss the outlook for potential extensions of this research, such as the creation of dynamically-configurable
electronics that can be written, erased, and rewritten using light. 1] A. L. Yeats et al., Sci. Adv. 1, e1500640 (2015).
1 This work is supported in part by ONR, AFOSR, and NSF MRSEC.
9:48AM A32.00006 Quantum Hall drag of exciton condensation in bilayer graphene double
layer , XIAOMENG LIU, Harvard University, KENJI WATANABE, TAKASHI TANIGUCHI, National Institute for Material Science, BERTRAND HALPERIN,
PHILIP KIM, Harvard University Excitons are pairs of electrons and holes bound together by the Coulomb interaction. At low temperatures, excitons can
form a Bose-Einstein condensate (BEC), enabling macroscopic phase coherence and superfluidity. We report exciton condensation under magnetic field in bilayer
graphene double layers separated by a few atomic layers of hexagonal boron nitride (hBN). Driving current in one graphene layer generates a quantized Hall
voltage in the other layer, signifying coherent exciton transport. Owing to the strong Coulomb coupling across the atomically thin dielectric, the observed
tot = 1 exciton BEC state exhibits Tc of 8K, an order of magnitude higher than previously reported in GaAs systems. With the wide-range gate tunability,
we surveyed the parameter space and discovered new exciton BEC phases selectively appearing at tot = 3 and 3, while many other integer tot states are
missing. We also discovered that changing displacement fields through each bilayer graphene can induce phase transitions of the exciton BEC. By comparing
the exciton BEC phase transitions with symmetry-breaking quantum Hall phase transitions of each bilayer graphene, the selection rule for establishing exciton
BEC phases was inferred.
10:00AM A32.00007 Epsilon-near-zero behavior from plasmonic Dirac point: Theory and real-
ization using two-dimensional materials , MARIOS MATTHEAKIS, Harvard University, CONSTANTINOS VALAGIANNOPOULOS,
Nazarbayev University, EFTHIMIOS KAXIRAS, Harvard University The electromagnetic response of a two-dimensional metal embedded in a periodic array
of a dielectric host can give rise to a plasmonic Dirac point that emulates Epsilon-Near-Zero (ENZ) behavior. This theoretical result is extremely sensitive
to structural features like periodicity of the dielectric medium and thickness imperfections. We propose that such a device can actually be realized by using
graphene as the 2D metal and materials like the layered semiconducting transition-metal dichalcogenides or hexagonal boron nitride as the dielectric host. We
propose a systematic approach, in terms of design characteristics, for constructing metamaterials with linear, elliptical and hyperbolic dispersion relations which
produce ENZ behavior, normal or negative diffraction.
10:12AM A32.00008 Electronic structure of bilayer graphene on transition metal

dichalcogenides1 , MARTIN GMITRA, DENIS KOCHAN, JAROSLAV FABIAN, Uni Regensburg, SPINTRONICS GROUP TEAM Graphene
on transition-metal dichalcogenides (TMDCs) opens new venues for optospintronics [1], as well as for investigating giant proximity spin-orbit effects [2]. We
have predicted that graphene on WSe2 exhibits robust helical edge states within a 7 K Rashba gap [2]. However, for an experimental observation, ultraclean
graphene would be required to see such effects, due to electron-hole puddles which in monolayer graphene mask spectral features at such levels. The cure is
bilayer graphene, in which the energy fluctuations are much weaker and meV features could be well resolved. Here we present our first-principles results for
the electronic band structures of bilayer graphene on TMDCs, and discuss the orbital and spin-orbital proximity effects with phenomenological symmetry-based
Hamiltonians that we use to fit the first-principles data. A fascinating perspective is to have a gating tenability of the proximity effects, which we will also
discuss by presenting calculations in the presence of transverse electric fields. [1] M. Gmitra, J. Fabian, Phys. Rev. B 92, 155403 (2015). [2] M. Gmitra, D.
Kochan, P. Hogl, J. Fabian, Phys. Rev. B 93, 155104 (2016).
1 The work is supported by the DFG SFB 689 and the EU Seventh Framework Programme under Grant Agreement No. 604391 Graphene Flagship.
10:24AM A32.00009 Scaling and carrier transport properties of monolayer MoS2 transistors
, AMIRHASAN NOURBAKHSH, AHMAD ZUBAIR, REDWAN SAJJAD, AMIR TAVAKKOLI, XI LING, MILDRED DRESSELHAUS , JING KONG, KARL
BERGGREN, DIMITRI ANTONIADIS, TOMAS PALACIOS, Massachusetts Institute of Technology 2D crystals of layered transition metal dichalcogenides such
as MoS2 are ideal candidates for aggressive miniaturization of field-effect transistors (FETs) to the single digit nanometer scale. This class of materials can benefit
from their atomically thin body with dangling-bond-free surfaces. In particular, monolayer-MoS2 , because of its bandgap of 1.8 eV yields high Ion /Iof f ratio
FETs, while its atomically thin body, t 0.7 nm, facilitate the reduction of characteristic scaling length. In this work, we first demonstrate the fabrication
and electrical characteristics of a MoS2 FET using single-layer graphene as the source/drain contacts and a channel length of 15 nm. The MoS2 FET had an
Ion /Iof of 106 with an Ion 50 A/m and minimum subthreshold slope of 90 mV/dec. Next, by exploiting the semiconducting to metallic phase transition
in MoS2 , we demonstrate a 7.5 nm transistor channel length by patterning of MoS2 in a periodic chain of semiconducting and metallic-phase MoS2 regions.
The transistor chain shows Ion /Iof f 105 with Iof f 100 pA/m. Modeling of the resulting characteristics reveals that the 2H/1T MoS2 homojunction
has a resistance of 75 .m while the 2H-MoS2 exhibits low-field mobility of 25 cm2 /V.s and carrier injection velocity of 106 cm/s.
10:36AM A32.00010 Demonstration of High-performance Transistors with Narrow Bandgap

High-Mobility Ultrathin 2D Films , GANG QIU, YIXIU WANG, YUCHEN DU, LINGMING YANG, WENZHUO WU, PEIDE YE, Purdue
University The scaling trend of transistors has triggered a thirst of seeking for ultrathin 2D semiconductors with excellent electrical transport properties.
Here we present a promising solution of high-performance transistors on ultrathin 2D semiconducting films with unprecedented transport properties and stability.
Similar to black phosphorus or phosphorene, it is a p-type semiconductor with a direct band gap ranging from 0.35eV (bulk) to >1.2eV (monolayer). Large scale
(>100m) atomic-flat 2D films with controllable thickness were achieved by hydrothermal method. Great scaling potential was demonstrated by aggressively
shrinking the device dimensions, including film thickness (from over 30nm to 4nm), channel length (from 5 m to sub-100nm), and gate dielectric (EOT from
300nm to 5nm). Other methods such as buried gate and contact engineering were also applied to optimize the device performance. Transistors display high
performance with on/off ratio over 106, maximum on-current over 500 mA/mm, field-effect mobility over 700cm2/Vs, contact resistance 0.6k*mm and great
air stability.
10:48AM A32.00011 Nanoscale control of the charge neutrality point of graphene1 , QING GUO,
JIANAN LI, SHIVENDRA TRIPATHI, LU CHEN, Univ of Pittsburgh, MENGCHEN HUANG, UC Santa Barbara, JEN-FENG HSU, Univ of Pittsburgh, SHONALI
DHINGRA, UCLA, JUNG-WOO LEE, HYUNGWOO LEE, CHANG-BEOM EOM, University of WisconsinMadison, BRIAN DURSO, PATRICK IRVIN, JEREMY
LEVY, Univ of Pittsburgh Nano-engineered graphene devices can exhibit novel and useful electronic and optical properties, many of which depend critically
on controlling the chemical potential relative to the charge-neutrality point. Complex-oxide heterostructures enable reconfigurable control of conductive
nanostructuresREFs, making them an interesting platform for controlling the electronic properties of graphene at nanoscale dimensions. Here we report the
fabrication of graphene/LaAlO3 /SrT iO3 heterostructures with nanoscale programmable control of the charge-neutrality point. Magnetotransport measurements
of superlattice structures show characteristic interference features that can be associated with the electronically patterned interface. We discuss possible new
directions based on this highly versatile hybrid platform.
1 We gratefully acknowledge the support by following agencies and grant ONR N00014-13-1-0806 (CBE), N00014-16-1-3152 (JL, BD), and N00014-15-1-
2847 (JL)

Session A33 DMP: Excitons in 2D Semiconductors 296 - Andreas Stier, NHMFL
8:00AM A33.00001 Effective Mass Theory of 2D Excitons Revisited , JOSEPH GONZALEZ, IVAN OLEYNIK,
University of South Florida Two-dimensional (2D) semiconducting materials possess an exceptionally unique set of electronic and excitonic properties due to
the combined effects of quantum and dielectric confinement. Reliable determination of exciton binding energies from both first-principles many-body perturbation
theory (GW/BSE) and experiment is very challenging due to the enormous computational expense as well as the tremendous technical difficulties in experiment..
Very recently, effective mass theories of 2D excitons have been developed as an attractive alternative for inexpensive and accurate evaluation of the exciton
binding energies. In this presentation, we evaluate two effective mass theory approaches by Velizhanin et al [1] and Olsen et al [2] in predicting exciton
binding energies across a wide range of 2D materials. We specifically analyze the trends related to the varying screening lengths and exciton effective masses.
We also extended the effective mass theory of 2D excitons to include effects of electron and hole mass anisotropies (mx 6=my ), the latter showing a substantial
influence on exciton binding energies. The recent predictions of exciton binding energies being independent of the exciton effective mass and a linear correlation
with the band gap of a specific material are also critically reexamined. 1. K. A. Velizhanin et al., Phys. Rev. B, 92, 195305 (2015). 2. T. Olsen et al., Phys.
Rev. Lett. 116, 056401 (2016).
8:12AM A33.00002 Exciton transport phenomena in monolayer MoS2 , MASARU ONGA, Quantum-Phase
Electronics center (QPEC) and Department of Applied Physics, The University of Tokyo, YIJIN ZHANG, Max-Planck-Institut fr Festkrperforschung, TOSHIYA
IDEUE, YOSHIHIRO IWASA, Quantum-Phase Electronics center (QPEC) and Department of Applied Physics, The University of Tokyo Monolayer transition
metal dichalcogenides exhibit unique optical phenomena owing to the two-dimensional structure and valley degree of freedom. Many researchers have revealed
that excitonic states play an important role in optical response, and have observed the diffusion transport of excitons in this system at room temperature [1, 2].
Here we report exciton transport phenomena in monolayer MoS2 at low temperature through photoluminescence mapping. Our results can provide us a new
platform for exciton-based optoelectronics with valley degrees of freedom. [1] S. Mouri et. al., PRB 90, 155449 (2014). [2] Q. Cui et. al., ACS nano 8, 2970
(2014).
8:24AM A33.00003 Non-equilibrium exciton dynamics in model systems , AVINASH RUSTAGI, ALEXANDER
KEMPER, North Carolina State Univ Ultrashort laser pulses are used to observe time resolved dynamics in condensed matter systems. The typical time
resolved measurements include reflection, transmission and absorption using pump-probe spectroscopy where a pump pulse excites the system into a non-
equilibrium state and the subsequent probe pulse measures the dynamical relaxation of the system as a function of a delay time. We study the two-particle
properties of a model interacting two-band Hamiltonian by solving the non-equilibrium Bethe-Salpeter equation for the correlation function. This allows us to
study the dynamics of electron-hole bound states i.e. excitons, in model systems where the time translational invariance is broken by the pump pulse.
8:36AM A33.00004 On high-temperature superfluidity of the two-component exciton gas in

a TMDC bilayer , ROMAN YA. KEZERASHVILI, OLEG L. BERMAN, New York City College of Technology, The City University of New York
The high-temperature superfluidity of two-dimensional dipolar excitons in a TMDC bilayer was predicted. The exciton effective mass, energy spectrum of
the collective excitations, the sound velocity and mean-field phase transition critical temperature were obtained for different TMDC materials. Bose-Einstein
condensation in the two-component weakly-interacting gas of dipolar A and B excitons was studied. Within the Bogolubov approximation, the sound velocity in
the two-component dilute exciton Bose gas is always larger than in any one-component one due to the fact that the sound velocity for a two-component dilute
exciton gas system depends on the reduced mass of A and B excitons, which is always smaller than the individual effective mass of A or B exciton. Due to
this difference between the reduced and individual effective exciton masses, the critical temperature for superfluidity for the two-component exciton system in a
TMDC bilayer is about one order of magnitude higher than one in any one-component exciton system. The observation of the superfluidity of two-dimensional
dipolar excitons in a TMDC bilayer causes two opposite superconducting currents in each TMDC layer which can be observed experimentally.
8:48AM A33.00005 Amplitude(Higgs) modes in two-dimensional spatially indirect exciton

condensates , FEI XUE, Univ of Texas, Austin, FENGCHENG WU, Argonne National Laboratory, ALLAN MACDONALD, Univ of Texas, Austin
Higgs modes in condensed matter physics have drawn attentions in recent years because of close analogies that can be made in many cases to Higgs bosons that
have been discovered in particle physics. Here we use a microscopic time-dependent mean-field theory to study the collective mode spectra of two-dimensional
spatially indirect exciton (electron-hole pair) Bose condensates. We apply linear response theory to identify a number of collective modes with a strong electron-
hole pairing amplitude(Higgs-like) component. In the BEC limit, the Higgs-like excitations correspond to removing an exciton from the condensate and exciting
it to a higher energy bound-pair state. We will discuss the relationship of this finding to the literature on Higgs-like excitations of superconductors.
9:00AM A33.00006 Rotational symmetry breaking and topological phase transition in the
exciton-polariton condensate of gapped 2D Dirac material1 , KI HOON LEE, CHANGHEE LEE, JAE-SEUNG JEONG,
HONGKI MIN, SUK BUM CHUNG, Seoul Natl Univ For the quantum well in an optical microcavity, the interplay of the Coulomb interaction and the
electron-photon coupling can lead to the emergence of bosonic quasiparticles consisting of the exciton and the cavity photon known as polariton, which can form
the Bose-Einstein condensate above a threshold density. Additional physics due to the nontrivial Berry phase comes into play when the quantum well consists
of the gapped Dirac material such as the transition metal dichalcogenide (TMD) MoS2 or WTe2. Specifically, in forming excitons, the electron-photon coupling
from the optical selection rule due to the Berry phase competes against, rather than cooperates with, the Coulomb interaction. We find that this competition
gives rise to the spontaneous breaking of the rotational symmetry in the polariton condensate and also drives topological phase transition, both novel features
in polariton condensation. We also investigate the possible detection of this competition through photoluminescence.
1 Thiswork was supported in part by the Institute for Basic Science of Korea (IBS) under Grant IBS-R009-Y1 and by the National Research Foundation
of Korea (NRF) under the Basic Science Research Program Grant No. 2015R1D1A1A01058071.
9:12AM A33.00007 Theory of dynamical screening of excitons in monolayer transition-metal

dichalcogenides1 , HANAN DERY, Univ of Rochester Exciton optical transitions in transition-metal dichalcogenides offer unique opportunities to
study rich many-body physics. Recent experiments in monolayer WSe2 and WS2 have shown that, while the low-temperature absorption and photoluminescence
from neutral excitons and three-body complexes is suppressed in the presence of elevated electron densities or strong photoexcitation, new dominant peaks
emerge in the low-energy side of the spectrum. I present a theory that elucidates the nature of these optical transitions showing the role of the intervalley
Coulomb interaction and ensuing valley plasmons. Considering their signature in the self-energy of electrons from the top spin-split conduction valleys leads to
the emergence of a correlation-induced virtual state in the band gap. This phenomenon sheds light on the origin of the luminescence in monolayer WSe2 and
WS2 in the presence of pronounced many-body interactions. I will also present numerical results of the absorption spectrum calculated from the two-particle
Dyson Equation of the pair Greens function. Inclusion of dynamical screening in the potential is imperative to correctly describe the physics of excitons in gated
structures.
1 Departmentof Energy under Contract No. DE-SC0014349, the National Science Foundation under Contract No. DMR-1503601, and the Defense
Threat Reduction Agency under Contract No. HDTRA1-13-1-0013.
9:48AM A33.00008 Coherent and incoherent coupling dynamics between neutral and charged
excitons in monolayer MoSe21 , LIXIANG XU, KAI HAO, Univ of Texas, Austin, PHILIPP NAGLER, Univ of Regensburg, AKSHAY SINGH,
KHA TRAN, CHANDRIKER KAVIR DASS, Univ of Texas, Austin, CHRISTIAN SCHULLER, Univ of Regensburg, TOBIAS KORN, XIAOQIN LI, Univ of
Texas, Austin, GALAN MOODY, NIST The optical properties of semiconducting transition metal dichalcogenides are dominated by both neutral excitons
(electron-hole pairs) and charged excitons (trions) that are stable even at room temperature. While trions directly influence charge transport properties in
optoelectronic devices, excitons may be relevant through exciton-trion coupling and conversion phenomena. In this work, we reveal the coherent and incoherent
nature of exciton-trion coupling and the relevant time scales in monolayer MoSe2 using optical two-dimensional coherent spectroscopy. Coherent interaction
between excitons and trions is definitively identified as quantum beating of cross peaks in the spectra that persists for a few hundred femtoseconds. For longer
times up to 10 ps, surprisingly, the relative intensity of the cross peaks increases, which is attributed to incoherent energy transfer likely due to phonon-assisted
up-conversion and down-conversion processes that are efficient even at cryogenic temperature.
1 NSF, DOE
10:00AM A33.00009 Splitting between Bright and Dark Excitons in Transition Metal Dichalco-
genide Monolayers , IANN GERBER, JUAN PABLO ECHEVERRY, BERNHARD URBASZEK, THIERRY AMAND, CEDRIC ROBERT, XAVIER
MARIE, Universite Federale de Toulouse Midi Pyrenees, INSA-CNRS-UPS, LPCNO The optical properties of transition metal dichalcogenide monolayers such
as the two-dimensional semiconductors MoS2 and WSe2 are dominated by excitons, Coulomb bound electron-hole pairs [1]. The light emission yield depends on
whether the electron-hole transitions are optically allowed (bright) or forbidden (dark). By solving the Bethe-Salpeter equation on top of GW wave functions in
density functional theory calculations, we determine the sign and amplitude of the splitting between bright and dark exciton states. We evaluate the influence of
the spin-orbit coupling on the optical spectra and clearly demonstrate the strong impact of the intra-valley Coulomb exchange term on the dark-bright exciton
fine structure splitting [2].This paves the way for spin-orbit-engineering in Mo(1x) Wx Se2 alloy monolayers for optoelectronics and applications based on spin-
and valley-control [3]. [1] G. Wang et al , Phys. Rev. Lett. 114, 097403 (2015). [2] J. P. Echeverry et al, Phys. Rev. B 93, 121107(R) (2016). [3] G. Wang
et al, Nat. Commun. 6, 10110 (2015).
10:12AM A33.00010 Theoretical study of luminescence spectrum of exciton in monolayer

transition metal dichalcogenides; The role of intervalley Coulomb interaction and dynamical
screening. , DINH VAN TUAN, Department of Electrical and Computer Engineering, University of Rochester, HANAN DERY, Department of Electrical
and Computer Engineering & Department of Physics and Astronomy, University of Rochester We investigate the luminescence properties of excitons in
monolayer transition metal dichalcogenides in order to elucidatethe experimental results and the differences in the spectrum of MoSe2 and WSe2. We find
that the experimental results can be explained only when incorporating dynamical screening and intervalley Coulomb interaction in the Bethe-Salpeter Equation
(BSE) of the electron-hole pair Greens function. In the first step of our numerical scheme, the pair Greens function is evaluated at Matsubara frequencies,
followed in the second step, by analytical continuation to the real axis using a Pade approximation. The obtained results agree far better with the experimental
data compared with the solution of the BSE when using a statically screened potential.
10:24AM A33.00011 Probing Many-Body Interactions in Monolayer Transition-Metal

Dichalcogenides , BENEDIKT SCHARF, State University of New York at Buffalo; University of Regensburg, ZEFANG WANG, The Pennsylvania
State University, DINH VAN TUAN, University of Rochester, JIE SHAN, KIN FAI MAK, The Pennsylvania State University, IGOR ZUTIC, State University of
New York at Buffalo, HANAN DERY, University of Rochester Many-body interactions in monolayer transition-metal dichalcogenides are strongly affected
by their unique band structure. We study these interactions by measuring the energy shift of neutral excitons (bound electron-hole pairs) in gated WSe2 and
MoSe2 . The gate-induced charge density screens the electron-hole Coulomb attraction and renormalizes the bandgap energy via exchange and correlation
interactions. We compute the energy shift of neutral excitons as a function of charge density with the Bethe-Salpeter equation. Moreover, we study the effects
of dynamical screening in the lowest order. We resolve the contributions of the bandgap renormalization and dynamically screened potential by comparing the
results of WSe2 and MoSe2 , due to their distinct spin-split conduction bands.
10:36AM A33.00012 Exciton-Polariton Dynamics of a Monolayer Semiconductor Coupled to a

Microcavity1 , YEN-JUNG CHEN, TEODOR K. STANEV, NATHANIEL P. STERN, Department of Physics and Astronomy, Northwestern University,
JEFFREY D. CAIN, VINAYAK P. DRAVID, Department of Materials Science and Engineering, Northwestern University Strong light-matter interactions,
evidenced by exciton-polariton states, have been observed in the two-dimensional limit with monolayer transition metal dichalcogenides (TMDs) embedded
in a microcavity2 . Because of the valley degree of freedom in monolayer TMDs, these hybrid light-matter states can exhibit valley polarization as in a bare
monolayer, with strongly-coupled dynamics determined by the relative rates of exciton relaxation and intervalley scattering, which can be highly modified in
on-resonant cavities3 . Here, we test this intuitive picture of the polarized exciton-polariton dynamics with monolayer MoS2 coupled to detuned cavities. Upper
and lower polariton branches exhibit distinct decay rates indicative of different cavity dynamics. As with on-resonant, strongly-coupled exciton-polaritons, the
weakly-coupled regime causes exciton-polariton valley polarization to persist at room temperature, demonstrating that dynamics of valley-polarized excitations
can be controlled by engineering light-matter interactions.
1 Thiswork is supported by the U.S. Department of Energy (BES DE-SC0012130) and the National Science Foundation MRSEC program (DMR-1121262).
N.P.S. is an Alfred P. Sloan Research Fellow.
2 X. Liu, et al. Nature Photon. 9, 30 (2015)
3 Y-J. Chen, et al. CLEO: Science and Innovations. STu3F2 (2016)
10:48AM A33.00013 Electrically tunable strong light-matter coupling in a transition metal

dichalcogenide monolayer embedded in a plasmonic crystal cavity , GIOVANNI SCURI, YOU ZHOU, ALEXANDER
HIGH, Harvard University, Department of Physics, ALAN DIBOS, Harvard University, John A. Paulson School of Engineering and Applied Sciences, KRISTIAAN
DE GREVE, Harvard University, Department of Physics, MARK POLKING, Harvard University, Department of Chemistry and Chemical Biology, LUIS JUAREGUI,
DOMINIK WILD, ANDREW JOE, KATERYNA PISTUNOVA, MIKHAIL LUKIN, PHILIP KIM, Harvard University, Department of Physics, HONGKUN PARK,
Harvard University, Department of Physics and Department of Chemistry and Chemical Biology Two-dimensional transition-metal dichalcogenide (TMDC)
monolayers exhibit direct bandgap excitons with large binding energy. The optical response of TMDCs is electrically tunable over a broad wavelength range,
making these 2D materials promising candidates for optoelectronic devices. In this work, we enhance exciton-plasmon coupling by embedding a single layer of
tungsten diselenide (WSe2) into a plasmonic crystal cavity, which confines surface plasmon polaritons in an analogous manner to photonic crystal cavities. We
observe strong lightmatter interactions and the formation of microcavity polaritons when the cavity mode is on resonance with the exciton absorption in WSe2.
Using the electrostatically controllable response of such excitons, we also demonstrate tunable vacuum Rabi splitting in such a system.

Session A34 DMP GERA: Hybrid Organic-Inorganic Halide Perovskites II 297 - Feliciano Giustino,
University of Oxford
8:00AM A34.00001 Hybrid Organic-Inorganic Perovskites: Structural Diversity and Opportu-
nities for Semiconductor Design1 , DAVID MITZI, Duke University Photovoltaic (PV) devices based on three-dimensional perovskites,
(Cs, MA, FA)Pb(I, Br)3 (MA=methylammonium, FA=formamidinium), have attracted substantial recent interest, because of the unprecedented rise in power
conversion efficiency to values above 20%, which in turn is made possible by the near ideal band gap, strong optical absorption, high carrier mobilities, long
minority carrier lifetimes, and relatively benign defects and grain boundaries for the absorbers. Some of the same properties that render these materials near-ideal
for PV, also make them attractive for LED and other optoelectronic applications. Despite the high levels of device performance, the incorporation of the heavy
metal lead, coupled with issues of device stability and electrical hysteresis pose challenges for commercializing these exciting technologies. This talk will provide
a perspective on and discuss recent advances related to the broader perovskite family, focusing on the extraordinary structural/chemical diversity, including
ability to control structural/electronic dimensionality, substitute on the organic cation, metal or halogen sites, and prospects of multi-functionality arising from
separately engineered organic/inorganic structural components (e.g., see [1]). Further exploration within this perovskite structural and chemical space offers
exciting opportunities for future energy and electronic materials design. [1] B. Saparov and D. B. Mitzi, Chemical Reviews 116, 4558-4596 (2016).
1 This
work has been financially supported by the Office of Energy Efficiency and Renewable Energy (EERE), U.S. Dept. of Energy, under award number
DE-EE0006712.
8:36AM A34.00002 Temperature-Dependent Polarization Effects in Methylammonium Lead

Iodide Field Effect Transistors , JOHN LABRAM, DOUGLAS FABINI, ERIN PERRY, HAYDEN EVANS, RAM SESHADRI, MICHAEL
CHABINYC, University of California, Santa Barbara The recent progress in organo-metallic hybrid perovskite solar cells can be viewed as a highly significant
historic event. The peak reported power conversion efficiency (PCE) has increased at an unprecedented rate, to a value now in excess of 22%,1 However
many aspects of device operation remain poorly understood. Despite high reported carrier mobilities, easily-accessible conduction and valence band energies and
previous reports employing other organo-metallic hybrid perovkistes,2 field-effect transistors (FETs) based on methylammonium lead iodide (MAPbI3 ) have been
scarcely studied. Using various electronic measurements, we here present a body of experimental evidence consistent with the existence of a mobile ionic species
within the MAPbI3 perovskite. Temperature-dependent FET measurements reveal operating devices only below 210K. This is attributed to ionic screening of the
semiconductor-dielectric interface. Temperature-dependent pulsed gate experiments, reveal a time-dependent source-drain current behavior consistent with this
interpretation. Capacitors exhibit a decreasing low-frequency capacitance with temperature and a temperature-independent capacitance at higher frequencies.
[1]www.nrel.gov/ncpv/images/efficiency chart.jpg [2]C. R. Kagan, et. al. Science 1999, 286, 945.
8:48AM A34.00003 Direct Observation of ElectronPhonon Coupling and Slow Vibrational

Relaxation in OrganicInorganic Hybrid Perovskites1 , SEBASTIAN HURTADO PARRA, DANIEL STRAUS, NATASHA
IOTOV, BRYAN FICHERA, JULIAN GEBHARDT, ANDREW RAPPE, JOSEPH SUBOTNIK, JAMES KIKKAWA, CHERIE KAGAN, University of Pennsylvania
Quantum and dielectric confinement effects in Ruddlesden-Popper 2D hybrid perovskites create excitons with a binding energy exceeding 150 meV. We
exploit the large exciton binding energy to study exciton and carrier dynamics as well as electronphonon coupling (EPC) in hybrid perovskites using absorption
and photoluminescence (PL) spectroscopies. At temperatures <75 K, we resolve splitting of the excitonic absorption and PL into multiple regularly spaced
resonances every 4046 meV, consistent with EPC to phonons located on the organic cation. We also resolve resonances with a 14 meV spacing, in accord
with coupling to phonons with mixed organic and inorganic character. These assignments are supported by density-functional theory calculations. Hot exciton
PL and time-resolved PL measurements show that vibrational relaxation occurs on a picosecond time scale competitive with that for PL. At temperatures >75
K, excitonic absorption and PL exhibit homogeneous broadening. While absorption remains homogeneous, PL becomes inhomogeneous at temperatures <75K,
which we speculate is caused by the formation and subsequent dynamics of a polaronic exciton. (JACS 138, 13798 (2016))
1 This
work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences grant DE-SC0002158 and the National Science Foundation
Graduate Research Fellowship grant DGE-1321851.
9:00AM A34.00004 Studies of magnetoresistance in organometal halide perovskite based spin-

valves*1 , JINGYING WANG, DALI SUN, CHUANG ZHANG, Z. VALY VARDENY, Univ of Utah, VARDENY GROUP TEAM Lead-based organometal
halide perovskites (OHP) have recently attracted substantial research interest due to their potential photovoltaic and optoelectronic applications as well as
non-traditional semiconductor physics. The carrier spin characteristic properties in these compounds are influenced by the large spin-orbit coupling of the Pb
and halogen atoms, and consequently offer a new class of semiconductors for spintronic applications. We have studied magnetoresistance (MR) in OHP-based
spin-valves using LSMO/OHP/Co trilayer devices. We report sizable giant-MR and tunneling-MR in spin-valves based on several 3D and 2D OHP active
layers. The two types of MR responses were studied and compared as a function of the applied bias voltage and temperature, respectively. *Supported by the
DOE grant DE-SC0014579 and NSF-MRSEC (DMR-1121252).
1 Supported by the DOE grant DE-SC0014579 and NSF-MRSEC (DMR-1121252).
9:12AM A34.00005 High-yield, high-mobility mixed halide perovskite field-effect transistors

operating at room temperature1 , ANDREW ZEIDELL, COLIN TYZNIK, OANA JURCHESCU, Wake Forest University Hybrid halide
perovskites combine the ease of processing inherent to organic compounds with the high performance of inorganic materials. Charge transport in perovskite
field effect transistors (FETs) is strongly dependent on the quality of the perovskite film and that of the semiconductor/dielectric interface. Si/SiO2 substrates
are widely used as gate electrode/dielectric platforms in thin-film transistors. This architecture, however, was previously unsuccessful for perovskite transistors
at room temperature due to a combination of high interfacial trap densities, defect states in perovskite films, and possibly ionic transport. In this study,
we incorporated the hybrid halide perovskite CH3 NH3 PbI3x Clx in FETs with Si bottom-gate electrode and SiO2 dielectric. We obtained working devices
at room-temperature by drastically improving the quality of the perovskite layer using film processing techniques such as solvent annealing to increase the
uniformity and coverage, and by encapsulation in hydrophobic polymers to protect from moisture. The resulting films provided a high yield of ambipolar FETs
with uniform operation, achieving reproducible room temperature hole mobilities on the order of 1 cm2 /Vs, and electron mobilities on the order of 0.1 cm2 /Vs.
We show that this is due to lowering the trap-density in the transistor channel by increasing the grain size, thus reducing the density of grain boundaries, and
minimizing ionic migration, which occurs predominantly at grain boundaries.
1 NSF ECCS 1608095

9:24AM A34.00006 Light Induced Surface Degradation of CH3 NH3 PbBr3 Single Crystals1 ,
BENJAMIN ECKER, CONGCONG WANG, University of Rochester, HAOTONG WEI, JINSONG HUANG, University of Nebraska-Lincoln, YONGLI GAO,
University of Rochester Organometallic trihalide perovskites have shown great potential for solar cell device applications, and numerous studies have
investigated their long term stability in various environments. In this study we investigated the light induced surface degradation on CH3 NH3 PbBr3 crystals by
using x-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). Substantial surface degradation became apparent during the exposure
as observed in the elemental core level spectrums. There were significant losses in the surface bromine and nitrogen concentrations. The most interesting core
level change however was the production of a new form of lead on the surface, which is most like in the form of metallic lead. The new metallic lead component
saturated and was approximately two times the value of the perovskite lead component. SEM images were also taken to further confirm the surface degradation.
1 The authors would like to thank the National Science Foundation for their financial support.
9:36AM A34.00007 Screening in crystalline liquids protects energetic carriers in hybrid

perovskites1 , HAIMING ZHU, KIYOSHI MIYATA, Columbia University, YONGPING FU, University of Wisconsin-Madison, JUE WANG, PRAKRITI
JOSHI, DANIEL NIESNER, KRISTOPHER WILLIAMS, Columbia University, SONG JIN, University of Wisconsin-Madison, XIAOYANG ZHU, Columbia Univer-
sity Hybrid lead halide perovskites exhibit carrier properties that resemble those of pristine nonpolar semiconductors despite static and dynamic disorder, but
how carriers are protected from efficient scattering with charged defects and optical phonons is unknown. Here, we reveal the carrier protection mechanism by
comparing three single-crystal lead bromide perovskites: CH3 NH3 PbBr3 , CH(NH2 )2 PbBr3 , and CsPbBr3 . We observed hot fluorescence emission from energetic
carriers with 102 picosecond lifetimes in CH3 NH3 PbBr3 or CH(NH2 )2 PbBr3 , but not in CsPbBr3 . The hot fluorescence is correlated with liquid-like molecular
reorientational motions, suggesting that dynamic screening protects energetic carriers via solvation or large polaron formation on time scales competitive with
that of ultrafast cooling. Similar protections likely exist for band-edge carriers. The long-lived energetic carriers may enable hot-carrier solar cells with efficiencies
exceeding the Shockley-Queisser limit. (Science 2016, 353, 1409.)
1 Thiswork was supported by U.S. Department of Energy grant ER46980, National Science Foundation, grant DMR 1420634 (MRSEC), and Department
of Energy Award DE-FG02-09ER46664.
9:48AM A34.00008 Understanding exciton dynamics in layered 2D organic-inorganic hybrid

perovskites1 , ERIC AMERLING, SANGITA BANIYA, EVAN LAFALCE, CHARLIE ZHANG, ZEEV VALY VARDENY, LUISA WHITTAKER-BROOKS,
Univ of Utah 2D organic-inorganic hybrid perovskite multiple quantum wells which consist of multilayers of alternate organic and inorganic layers exhibit
large exciton binding energies ( 0.3 eV) due to the dielectric confinement between the inorganic and organic layers, as well as multiexciton resonances. Such
large exciton binding energies lead to huge exciton oscillation strength with Rabi frequency of the order of 50 meV. We have investigated the exciton dynamics
of 2D butylammonium lead iodide, (CH3 (CH2 )3 NH3 )2 PbI4 , via photoluminescense (PL) in the temperature range of 300 K to 10 K and electroabsorption (EA)
spectroscopy at RT and 40K. A blue shift of the PL emission spectrum and the evolution of an additional emission peak suggest that this compound undergoes
a phase transition at 160 K. The EA spectroscopy has allowed us to determine the exciton transitions and binding energies in the two structural phases more
precisely than from the PL and absorption spectra.
1 *This work was supported by the DOE grant DE-SC0014579.
10:00AM A34.00009 Time Domain View of Liquid-like Screening and Large Polaron Formation
in Lead Halide Perovskites1 , PRAKRITI PRADHAN JOSHI, KIYOSHI MIYATA, M. TUAN TRINH, XIAOYANG ZHU, Department of
Chemistry, Columbia University The structural softness and dynamic disorder of lead halide perovskites contributes to their remarkable optoelectronic
properties through efficient charge screening and large polaron formation. Here we provide a direct time-domain view of the liquid-like structural dynamics and
polaron formation in single crystal CH3 NH3 PbBr3 and CsPbBr3 using femtosecond optical Kerr effect spectroscopy in conjunction with transient reflectance
spectroscopy. We investigate structural dynamics as function of pump energy, which enables us to examine the dynamics in the absence and presence of charge
carriers. In the absence of charge carriers, structural dynamics are dominated by over-damped picosecond motions of the inorganic PbBr3 sub-lattice and
these motions are strongly coupled to band-gap electronic transitions. Carrier injection from across-gap optical excitation triggers additional 0.26 ps dynamics
in CH3 NH3 PbBr3 that can be attributed to the formation of large polarons. In comparison, large polaron formation is slower in CsPbBr3 with a time constant
of 0.6 ps. We discuss how such dynamic screening protects charge carriers in lead halide perovskites.
1 US Department of Energy, Office of Science - Basic Energy Sciences
10:12AM A34.00010 A Combined Theoretical and Experimental View on Valence and Con-
duction Band Densities of States of Lead Halide Perovskites , LEEOR KRONIK, Weizmann Institute of Science, Israel,
JAMES ENDRES, Princeton University, DAVID A. EGGER, MICHAEL KULBAK, Weizmann Institute of Science, Israel, ROSS A. KERNER, LIANFENG ZHAO,
SCOTT H. SILVER, Princeton University, GARY HODES, Weizmann Institute of Science, Israel, BARRY P. RAND, Princeton University, DAVID CAHEN,
Weizmann Institute of Science, Israel, ANTOINE KAHN, Princeton University We present results for the valence and conduction band density of states
(DOS), measured via ultraviolet and inverse photoemission spectroscopies for three lead halide perovskites. Specifically, the DOS of MAPbI3 , MAPbBr3 , and
CsPbBr3 , grown on different substrates, are compared. Theoretical DOS, calculated via hybrid density functional theory and including spin-orbit coupling, are
compared to experimental data. The agreement between experiment and theory, obtained after correcting the latter for quantitative discrepancies, leads to the
identification of valence and conduction band spectral features. In particular, this comparison allows for precise determination of the energy position of the
band edges, namely ionization energies and electron affinities of these materials. We find an unusually low DOS at the valence band maximum (VBM) of these
systems, which confirms and generalizes previous findings of strong band dispersion and low DOS at the VBM of MAPbI3 . This calls for special attention when
using electron spectroscopy to determine the frontier electronic states of lead halide perovskites. [1] Endres et al., J. Phys. Chem. Lett. 7, 2729 (2016)
10:24AM A34.00011 Charge Transport in Two-Dimensional Hybrid Halide Perovskites , NAVEEN

VENKATESAN, JOHN LABRAM, CHRISTOPHER TAKACS, HAYDEN EVANS, ERIN PERRY, FRED WUDL, MICHAEL CHABINYC, Univ of California -
Santa Barbara Hybrid-halide perovskite materials have garnered attention because they are earth-abundant, solution processable materials for photovoltaic
cells. In this study, two methods were used to create two-dimensional, layered perovskites: replacement of halide ions by the pseudohalide thiocyanate
(SCN ), and the introduction of a large cationic spacer to form layered crystals with Ruddlesden-Popper structures. Films with large, well-oriented grains of
(MA)2 Pb(SCN)2 I2 formed during growth by spin coating. Using time-resolved microwave conductivity (TRMC) experiments, the carrier mobility in-plane was
found to be comparable to that of methylammonium lead iodide (MAPbI3 ), with carrier lifetimes on the order of 100 ns. Results as a function of dimensionality
in R-P series will be presented. This charge transport data, along with increased stability that has been recently found in lower-dimensional perovskite systems,
leads us to conclude that a three-dimensional structure is not a prerequisite for long carrier lifetime and carrier mobility.
10:36AM A34.00012 Higher-order effects in the temperature dependence of the energy levels
in Methylammonium Lead Iodide Perovskite , WISSAM A. SAIDI, University of Pittsburgh, SAMUEL PONCE, University of
Oxford, BARTOMEU MONSERRAT, Rutgers University We determine temperature effects on the bandgap and band edges of CH3 NH3 PbI3 from first
principles by accounting for electron-phonon coupling and thermal expansion. From 290 to 380K, the computed bandgap change of 40 meV coincides with the
experimental change of 30-40meV. We show that the calculation of electron-phonon coupling in CH3 NH3 PbI3 is particularly intricate, as the commonly used
Allen-Heine-Cardona (AHC) theory significantly overestimates the bandgap change, and excellent agreement with experiment is only obtained when high-order
terms in the electron-phonon coupling are included in conjunction with spin-orbit corrections. In contrast, we find that the inclusion of nonlocal correlations using
hybrid functionals has little effect. We show that the low-energy phonon modes contribute the most to the energy levels renormalization due to temperature,
which suggests that the AHC failure is likely common to metal-halide perovskites and not only to hybrid ones. We have verified this on CsPbI3 . Our results
unambiguously confirm for the first time the importance of higher-order terms in the electron-phonon coupling by directly comparing with experimental results
10:48AM A34.00013 Tunable exciton-polariton lasing in perovskite microcrystal cavities , AN-

DREW SCHLAUS, Columbia University, YONGPING FU, SONG JIN, Univeristy of Wisconsin-Madison, LOUIS BRUS, TYLER EVANS, XIAOYANG ZHU,
Columbia University Strong light-matter interactions have recently been discovered in lead halide perovskites. The resulting polariton quasiparticles undergo
spontaneous condensation, leading to the emission of coherent light. Here we demonstrate ultra-low-power, wavelength-tunable coherent light emission from
polariton condensates in perovskite nanowires and microplates. Through halide alloying and optical cavity engineering, we control the polariton dispersion and
the color of broadly tunable coherent light emission. These results reveal yet another surprise in the excellent optoelectronic properties of lead halide perovskites
and suggest that this material system may be excellent models for exciton-polariton physics and devices.

Session A35 DCMP: Thin Film Processing: Theory and Experiment 298 - Nuri Oncel, University of
North Dakota
8:00AM A35.00001 Controlling roughening processes in the stochastic Kuramoto-Sivashinsky

equation , SUSANA GOMES, SERAFIM KALLIADASIS, DEMETRIOS PAPAGEORGIOU, GRIGORIOS PAVLIOTIS, Imperial College London, MARC
PRADAS, The Open University We present a novel control methodology to control the roughening processes of semilinear parabolic stochastic partial
differential equations in one dimension, which we exemplify with the stochastic Kuramoto-Sivashinsky equation. The original equation is split into a linear
stochastic and a nonlinear deterministic equation so that we can apply linear feedback control methods. Our control strategy is then based on two steps: first,
stabilize the zero solution of the deterministic part and, second, control the roughness of the stochastic linear equation. We consider both periodic controls and
point actuated ones, observing in all cases that the second moment of the solution evolves in time according to a power-law until it saturates at the desired
controlled value.
8:12AM A35.00002 Theory of current-induced surface roughness reduction in conducting thin

films , DWAIPAYAN DASGUPTA, University of Tennessee Knoxville, LIN DU, DIMITRIOS MAROUDAS, University of Massachusetts Amherst Thin
film surface roughness is responsible for various materials reliability problems in microelectronics and nanofabrication technologies. Aiming at a fundamental
understanding of surface dynamical phenomena toward developing surface roughness reduction strategies, we report results of a systematic modeling study
that establish the electrical surface treatment of conducting thin films as a viable physical processing strategy for surface roughness reduction. We develop a
continuum model of surface morphological evolution that accounts for the residual stress in the deposited conductor film, surface diffusional anisotropy and
film texture, the films wetting of the layer that is deposited on, and surface electromigration. Supported by linear stability theory, self-consistent dynamical
simulations based on the model demonstrate that the action over several hours of a sufficiently strong and properly directed electric field on a conducting thin
film can reduce its surface roughness and lead to a smooth planar film surface. The modeling predictions are in agreement with experimental measurements on
copper thin films deposited on silicon nitride layers.
8:24AM A35.00003 Transparent Aluminum Oxide Films by Edge Anodization1 , JONATHAN STOTT,
THOMAS GREENWOOD, DAVID WINN, Fairfield University In this paper we present our recent work on manufacturing thin (3 5 m) films of porous
aluminum(III) oxide [PAO] using a novel edge-anodization technique. With this modified anodization process, we are able to create transparent PAO films on
top of insulating substrates such as glass or plastic. By controlling the processing parameters, the index of refraction of PAO films can be engineered to match
the substrate, which gives us a durable reflection-free and scratch-resistant coating over conventional optics or LCD displays. Eventually we hope to create
ordered porous aluminum oxide cladding around an optical fiber core, which could have a number of interesting optical properties if the pore spacing can be
matched to the wavelength of light in the fiber.
1 This work was funded by Fairfield University startup funding.
8:36AM A35.00004 Low Temperature Growth of Zinc Oxide Thin Films on Polymer Substrates
Using Pulsed Laser Deposition Technique1 , KUN TIAN, BHARATI TUDU2 , ASHUTOSH TIWARI, Univ of Utah The emerging
technological demand of sleek, foldable and portable devices has raised a huge urge for transparent flexible electronics which requires exploration of new
semiconductors beyond silicon. ZnO has the potential to be integrated into flexible electronics matrix due to its excellent electrical and optical properties. Here
we report our study on ZnO thin films deposited at low temperature on polymer substrates: Polyethylene Naphthalate (PEN) and Polyimide (Kapton), using
pulsed laser deposition (PLD). We have investigated the structural, electrical and optical properties of these films using a variety of techniques. Our studies
show ZnO films deposited on Kapton have lower resistivity of 6 x 102 cm and higher Hall mobility of 124 cm2 /Vs compared to the films grown on PEN.
Seebeck measurements show ZnO films deposited on PEN have higher Seebeck coefficient than those deposited on Kapton. ZnO films on Kapton show higher
photoconductivity which is an order of magnitude higher than that of the films on PEN. To conclude, ZnO films grown on flexible substrates show good electrical
and optical properties which can be used in next-generation flexible electronic devices.
1 Support from US National Science Foundation through grant 1121252 (MRSEC)

2 Jadavpur University
8:48AM A35.00005 Growth parameter control toward mobility enchancement in doped
BaSnO3 thin films , PRASTUTI SINGH, Stanford University, ADRIAN SWARTZ, Stanford University, Geballe Laboratory for Advanced Mate-
rials, Stanford Institute for Materials and Energy Sciences, DI LU, Stanford University, Stanford Institute for Materials and Energy Sciences, KAZUNORI
NISHIO, Geballe Laboratory for Advanced Materials, YASUYUKI HIKITA, Stanford Institute for Materials and Energy Sciences, HAROLD HWANG, Stanford
University, Geballe Laboratory for Advanced Materials, Stanford Institute for Materials and Energy Sciences Doped BaSnO3 is known to exhibit high electron
mobility at room temperature, showing great prospects as an transparent conducting oxide. However, when grown epitaxially on perovskite substrates, thin
films exhibit reduced mobilities compared with bulk single crystals due to scattering from the formation of dislocations at the interface of the thin film and
substrate. In this emerging field, correlating synthesis growth regimes, structure, and stoichiometry with transport properties is critical for developing next level
oxide electronic devices. Here, we will discuss our results linking growth conditions and transport properties of La-doped BaSnO3 (BLSO) to enhance mobility.
In addition to varying standard growth parameters, we deposited BLSO on a hygroscopic pseudo-perovskite buffer layer1 . The pseudo-perovskite buffer acts
as a sacrificial layer that can be selectively etched to produce conductive free-standing BLSO membranes, free of the underlying substrate. This allows us to
minimize film dislocation density and examine BLSO transport properties in the limit of no substrate. 1 D. Lu et al., Nat. Mater.DOI:10.1038/nmat4749.
9:00AM A35.00006 Optimal PLD Parameters for Growth of Two Titania Phases without
Change of Substrate , ALEXANDRA GORDIENKO, ANTHONY KAYE, Texas Tech University Two pure tetragonal phases of titanium dioxide
anatase and rutile were grown on c-cut sapphire substrates via pulsed-laser deposition by changing only the growth and annealing conditions such as ambient
gas pressure, substrate temperature and laser pulse repetition rate, and without changing the substrate, target, or working gas. Preliminary data for titania
phase diagram is also reported. The production of multiple phases of a material using a single target and a single substrate is critical since changing either one
of those can obfuscate correlations between growth conditions and the performance of the resulting film. Further, there is no prior report of the production
of anatase titania on sapphire; in fact, the review presented by Janisch et al. predicted that anatase-on-sapphire was impossible. The optimized protocols
were also used for growth of titania on a collection of other substrates, creating a basis for universal anatase and rutile protocol that can be transferred to any
substrate. For applications in which titania is used for its optical properties, sapphire substrates may be preferential, as they may significantly decrease the cost
of production and increase the survivability of titania films.
9:12AM A35.00007 Surface diffusion in homoepitaxial SrTiO3 thin films. , CHANG-SU WOO, KANGHYUN
CHU, Department of physic, KAIST, JONG-HYUN SONG, Department of Physics, Chungnam National University, CHAN-HO YANG, Department of physic,
KAIST, CHARM LAB TEAM, NANO SPINTRONICS LAB COLLABORATION The development of growth techniques such as molecular beam epitaxy
(MBE) and pulsed laser deposition (PLD) has facilitated growths of complex oxide thin films at the atomic level ...[1-3]. Systematic studies on surface diffusion
process of adatoms using theoretical and experimental methods allow us to understand growth mechanism enabling atomically flat thin film surface. In this
presentation, we introduce the synthesis of homoepitaxial SrTiO3 thin films using a PLD equipped with reflection of high energy electron diffraction (RHEED).
We determine the surface diffusion time as a function of growth temperature and extract the activation energy of diffusion on the surface by in-situ monitoring
the RHEED intensity recovery during the film deposition. From the extracted experimental results, we discuss the microscopic mechanism of the diffusion
process .References 1. Cui, D.-F., et al., Crystallographic and microstructural studies of BaTiO3 thin films grown on SrTiO3 by laser molecular beam epitaxy.
Journal of Vacuum Science & Technology A, 1997. 15(2): p. 275-278. 2. Jiang, J.C., et al., Abrupt PbTiO3/SrTiO3 superlattices grown by reactive molecular
beam epitaxy. Applied Physics Letters, 1999. 74(19): p. 2851-2853. 3. Ohtomo, A. and H.Y. Hwang, A high-mobility electron gas at the LaAlO3/SrTiO3
heterointerface. Nature, 2004. 427(6973): p. 423-426.
9:24AM A35.00008 Optimizing electrical conductivity and optical transparency of IZO thin
film deposited by radio frequency (RF) magnetron sputtering1 , LEI ZHANG, Winston Salem State University
Transparent conducting oxide (TCO) thin films of In2O3, SnO2, ZnO, and their mixtures have been extensively used in optoelectronic applications such as
transparent electrodes in solar photovoltaic devices. In this project I deposited amorphous indiumzinc oxide (IZO) thin films by radio frequency (RF) magnetron
sputtering from a In2O310 wt.% ZnO sintered ceramic target to optimize the RF power, argon gas flowing rate, and the thickness of film to reach the maximum
conductivity and transparency in visible spectrum. The results indicated optimized conductivity and transparency of IZO thin film is closer to ITOs conductivity
and transparency, and is even better when the film was deposited with one specific tilted angle.
1 National Science Foundation (NSF) MRSEC program at University of Nebraska Lincoln, and was hosted by Professor Jeff Shields lab.
9:36AM A35.00009 Dielectric and structural properties of Hf1x Zrx O2 thin film grown by
pulsed laser deposition for ferroelectric oxide , KYOUNGJUN LEE, TAEYOON LEE, JAESUNG SHIN, SEUNGCHUL CHAE,
Seoul Natl Univ Concerning ferroelectricity embedded in CMOS technology, research attention has been paid to the potential application of HfO2 as a
non-perovskite ferroelectric material. So far, HfO2 has been considered as an alternative for the standard gate dielectric. Recently, HfO2 demonstrated latent
ferroelectricity with the typical capacitance-voltage hysteresis. In addition, the doped HfO2 exhibited ferroelectric as well as antiferroelectric behavior. Both
ferroelectric and antiferroelectric behavior of Hf1x Zrx O2 can be used as the memory device and energy harvest materials respectively. The ferroelectric behavior
was observed in Hf1x Zrx O2 thin film on TiN electrode. On the other hand, it was reported that the ferroelectric behavior disappeared on Pt electrode because
of its isotropic stain. In this presentation, we present the bottom electrode crystallinity dependence of ferroelectricity in Hf1x Zrx O2 thin films. We deposited
Hf1x Zrx O2 on three distinct bottom electrodes, Pt(111), Pt(poly-crystalline) and ITO(111) to check strain induced ferroelectricity. Dielectric and structural
properties of the Hf1x Zrx O2 thin films were investigated by P-E measurement and XRD.
9:48AM A35.00010 Hydrogen Surfactant Effect on ZnO/GaN Heterostructures Growth1 ,

JINGZHAO ZHANG, YIOU ZHANG, KINFAI TSE, JUNYI ZHU, Chinese Univ of Hong Kong To grow high quality heterostructures based on ZnO and GaN,
growth conditions that favor the layer by layer (Frank-Van der Merwe) growth mode have to be applied. However, if A wets B, B would not wet A without
special treatments. A famous example is the epitaxial growth of Si/Ge/Si heterostructure with the help of arsenic surfactant in the late 1980s. It has been
confirmed by the previous experiments and our calculations that poor crystal quality and 3D growth mode were obtained when GaN grown on ZnO polar surfaces
while high quality ZnO was achieved on (0001) and (000-1)-oriented GaN. During the standard OMVPE growth processes, hydrogen is a common impurity
and hydrogen-involved surface reconstructions have been well investigated experimentally and theoretically elsewhere. Due to the above facts, we proposed key
growth strategies by using hydrogen as a surfactant to achieve ideal growth mode for GaN on ZnO (000-1) surface. This novel strategy may for the first time
make the growth of high quality GaN single crystal on ZnO substrate possible. This surfactant effect is expected to largely improve the crystal quality and the
efficiency of ZnO/GaN super lattices or other heterostructure devices.
1 Partof the computing resources was provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was
supported by the start-up funding and direct grant with the Project code of 4053134 and 3132748 at CUHK.
10:00AM A35.00011 Structural evolution of ultrathin film iron oxide and BiFeO3 in ozone
assisted MBE deposition , HAWOONG HONG, Argonne National Lab, XINYUE FANG, TAI-C. CHIANG, University of Illinois, Urbana-
Champaign Iron oxide films were grown on sapphire (0001) surfaces using nominally 100% ozone. Both of monolayer-wise deposition and continuous
deposition were tried to find the structures of the films at the start of the film formation. The studies utilized x-ray scattering with synchrotron radiation
from the Advanced Photon Source. Consideration of substrate and film structures predicts Fe2 O3 (0001) (hematite) film formation. However, in both of the
deposition modes, the initial films formed as magnetite Fe3 O4 (111). As the film growth progresses, hematite (Fe2 O3 (0001)) appears. At the later stage, the
magnetite disappears and the whole film turned to hematite. The same techniques were employed for the investigation of BiFeO3 growth. At the early stages,
the layer spacing showed interesting variation through the film. The influence of the interfaces will be discussed
10:12AM A35.00012 Ultrasonic Vibration Imposed on Thin Liquid Solution Films as an Ef-
fective Tool for Improved Characteristics of Ensuing Thin Solid Films , MORTEZA ESLAMIAN, FATEMEH
ZABIHI, AMIN RAHIMZADEH, QIN WANG, MEHRAN HABIBI, YU XIE, University of Michigan-Shanghai Jiao Tong University Joint Institute Thin solid
films have ubiquitous presence in various existing and emerging technologies. Solution-processed thin solid films may be fabricated by casting a liquid solution
film followed by a drying step. We have developed a method in which by imposing ultrasonic vibration on the substrate, characteristics of the resulting thin
solid films and the performance and reproducibility of the ensuing thin film devices, such as perovskite and polymer solar cells, are improved. To explain this, we
have studied the evolution of thin liquid films, subjected to ultrasonic vibration. It is found that the vertical vibration tends to destabilize the thin liquid film,
however, in low-amplitude ultrasonic vibration, the term contributing to the perturbation growth rate due to vibration, decays rapidly. Vertical vibration is found
as a destabilizing force, only if the film thickness is near a critical thickness in which the destabilizing van der Waals and stabilizing gravity and surface tension
forces balance one another. It is substantiated that the lateral vibration does not promote instability. In summary it is found that while imposing ultrasonic
vibration may destabilize and breakup the thin liquid film, a mild and controlled vibration significantly improves the homogeneity and uniformity of the ensuing
thin solid film.
10:24AM A35.00013 Atomically Smooth Epitaxial Al Films for UV Plasmonics , PING-HSIANG SU,
FEI CHENG, JUNHO CHOI, Department of Physics, University of Texas at Austin, SHANGJR GWO, Department of Physics, National Tsing-Hua University,
XIAOQIN LI, CHIH-KANG SHIH, Department of Physics, University of Texas at Austin Plasmonics is a science of manipulating light in the metal and
dielectric interface. An atomically smooth epitaxial metal film is of particular importance in this field because it can significantly reduce plasmonic loss from
inelastic scattering of electrons in the metal due to rough surface, crystal structure defects, and grain boundaries. Among available plasmonic metals, aluminum
(Al) is of particular interest because it was demonstrated to be an excellent platform for ultraviolet (UV) plasmonics in recent years. However, Al is highly
reactive with oxygen and can be rapidly oxidized once exposed to even a low partial pressure of oxygen (108 Torr). Therefore it will be a challenge to prepare a
high-purity Al film with desired properties such as atomic smoothness and single crystallinity. In this talk I am going to report the successful growth of atomically
smooth epitaxial Al films on Si(111) using a molecular beam epitaxy system. Based on the spectroscopic ellipsometry measurement, these epitaxial films show
significant reduction in plasmonic loss up to a factor of two in the UV regime in comparison with the widely cited data compiled by Palik. As a result, they
serve as an ideal platform for UV plasmonics.
10:36AM A35.00014 Growth, structural, and magnetic properties of single-crystal full-Heusler

Co2 TiGe thin films1 , JOHN LOGAN, TOBIAS BROWN-HEFT, SEAN HARRINGTON, NATHANIEL WILSON, ANTHONY RICE, CHRIS PALM-
STROM, Univ of California - Santa Barbara Recent predictions have suggested that full-Heusler ferromagnetic Co2 TiGe may provide a model system for
the observation of time-reversal breaking Weyl and nodal line semimetallic behavior. However, to date, few studies have examined the growth of high-quality
single crystal thin films of Co2 TiGe. Consequently, this work presents the growth of Co2 TiGe thin films by molecular beam epitaxy on conductive n-InP (001)
substrates as well as insulating MgO (001) substrates. The surface morphology, structural quality, and magnetic behavior are examined by reflection high-energy
electron diffraction, scanning tunneling microscopy, x-ray diffraction, and SQUID magnetometry. The results reveal epitaxial smooth Co2 TiGe thin films with
a terraced layer-by-layer growth mode, a saturation magnetization of 1.8 B/formula unit, and a Curie temperature of 375 K. The easy axis was found to
lie in the [110] direction but magnetometry also reveals that there is only a small difference in energy between the [110] and [010] magnetization directions, in
agreement with theory calculations.
1 This work was supported by the U.S. Department of Energy (DE-SC0014388)

Session A36 DCMP DMP: Quantum Dots, Quantum Wells, and Metamaterials: Optical Char-
acterization and Applications 299 - Brennan Pursley, Naval Research Laboratory
8:00AM A36.00001 Spectral broadening of optical transitions in InAs/GaAs coupled quantum
dot pairs1 , P. KUMAR, C. CZARNOCKI, C. JENNINGS, J. CASARA, A. L. MONTEROS, N. ZAHBIHI, M. SCHEIBNER, UC Merced, CA, S. E.
ECONOMOU, Virginia Tech, Blacksburg, VA, A. S. BRACKER, B. C. PURSLEY, D. GAMMON, S. G. CARTER, Naval Research Laboratory, Washington, DC
The optical transitions in InAs/GaAs coupled quantum dot (CQD) pairs are investigated experimentally. These coupled dot systems provide new means to
study the interaction of quantum states with the mechanical modes of the crystal environment.i Here, the line width and line shape of CQD optical transitions are
analyzed in detail as a function of temperature, excitation power, excitation energy, and tunnel coupling strength. A significant line broadening, up to 25 times
the typical lifetime-limited linewidth of single-dot excitons, is being observed at level anti-crossings where the coherent tunnel coupling between spatially direct
and indirect exciton states is considerable. The experimental observations are compared with theoretical predictions where linewidth broadening at anti-crossings
is attributed to the phonon assisted transitions, and found to be strongly dependent on the energy splitting of the two exciton branches.ii This work focuses on
understanding the linewidth broadening due to the pure dephasing, and fundamental aspects of the interaction of these systems with the local environment. i.)
M. Kerfoot et al., Nature Commun. 5, 3299 (2014); ii.) J. M. Daniels et al., Phy Rev B 88, 205307 (2013)
1 This work was supported by the Defense Threat Reduction Agency, Basic Research Award HDTRA1-15-1-0011.
8:12AM A36.00002 Quantum Dots Photo-luminescence Line Shape Modeling , MUCHUAN HUA,
RICARDO DECCA, Physics department of Indiana University- Purdue University Indianapolis Two usual phenomena observed in quantum dots (QDs)
photo-luminescence (PL) spectra are line broadening and energy shift between absorption and emission peaks. They have been attributed to electron-phonon
coupling and surface trapping during the PL process. Although many qualitative work describing these phenomena has been carried out, quantitative results
are far less common. In this work, a semi-empirical model is introduced to simulate steady state QDs PL processes at room temperature. It was assumed that
the vast majority of radiative recombination happens from surface trapped states. Consequently, the PL line shape should be highly modulated by transition
rates between states in the conduction band and between them and surface trapping states. CdSe/ZnS (core/shell) colloidal QD samples with different sizes
were used to examine the model. The model was able to successfully reproduce the PL spectra of these samples even when the excitation happens within the
emission spectra, giving raise to up-conversion events. This model might help understand and make more precise predictions of QDs PL spectra and could also
aid on the design of QDs optical devices.
8:24AM A36.00003 Renormalization of Optical Transition Strengths in Semiconductor Quan-

tum Dots due to Band Mixing , KIRILL VELIZHANIN, Los Alamos National Laboratory Strength of electronphoton coupling determines
such important quantum dot (QD) characteristics as the radiative lifetime and absorption cross section. This strength is often assumed to be fully encoded by
the so called Kane momentum matrix element. This parameter, however, pertains to a bulk semiconductor material and, as such, is not sensitive to the quantum
confinement effects in a QD. In this work we demonstrate that the quantum confinement, via the so called band mixing, can result in a significant suppression
of the strength of electron interaction with electromagnetic field. Within the envelope function formalism, we show how this suppression can be described
by introducing an effective energy-dependent Kane momentum. Then, the effect of band mixing on the efficiencies of various photoinduced processes can be
fully captured by the conventional formulae (e.g., spontaneous emission rate), once the conventional Kane momentum is substituted with the renormalized
energy-dependent Kane momentum introduced here. As an example, we evaluate the energy-dependent Kane momentum for PbSe and PbS QDs and show
that neglecting band mixing in these systems can result in the overestimation of absorption cross sections and emission rates by a factor of 2.
8:36AM A36.00004 Effect of mesogenic ligands on short and long-term spectral stability of
CdSe/ZnS quantum dots1 , JOSE AMARAL, University of California, Merced, EDWIN BETADY, University of California, Riverside, MAKIKO
QUINT, DENZAL MARTIN, SHEIDA RIAHINASAB, LINDA HIRST, SAYANTANI GHOSH, University of California, Merced Surface modification of chem-
ically synthesized CdSe/ZnS quantum dots (QDs) by performing a ligand-exchange can improve the optical properties, including short- and long-term photo-
stability. Using a custom-designed mesogenic ligand, we significantly and advantageously alter the photophysical properties of CdSe/ZnS core-shell QDs. Our
investigation is two-fold, as we follow the effect of ligand exchange on (1) the static and dynamic photoluminescence (PL) properties of QDs under continuous
illumination, and (2) the temperature dependence of PL. We find that a reduction in Forster resonance energy transfer due to the ligand exchange process
results in stabilizing both recombination lifetimes and emission intensity for over an hour of high power photo-excitation. Our temperature-dependent PL
studies indicate thermally activated PL recovery at higher temperatures, and a lack of emission enhancement at low temperatures resulting from greater charge
separation by the mesogenic ligands. We conclude that this process improves photoluminescence stability and sample longevity of QD films whose applications
require long term resistance to photobleaching.
1 This
research was supported by funds from the National Aeronautics and Space Administration (NASA) grant no. NNX15AQ01A, UCMEXUS-
CONACYT, and National Science Foundation (NSF) grants no. DMR-1056860, DMR-1359406 and CBET-1507551.
8:48AM A36.00005 Measurement of two-photon absorption cross section of silicon nanocrystals

in colloidal suspension1 , BRANDON FUREY, MICHAEL DOWNER, DOROTHY SILBAUGH, ADRIEN GUILLAUSSIER, University of Texas
at Austin, YIXUAN YU, Lawrence Livermore National Laboratory, BRIAN KORGEL, University of Texas at Austin Two-photon absorption (2PA) in liquid
suspensions of ligand-passivated silicon nanocrystals (ncSi) is difficult to measure directly because of their low absorption cross section and competing nonlinear
optical processes at high light intensity. Here we overcome these difficulties by measuring background-free, 2PA-induced photoluminescence (PL) as a function
of the intensity of ultrashort 800 nm excitation pulses and then calibrating the response by measuring PL induced by one-photon absorption. Using this indirect
method, 2PA cross sections of ncSi with diameters 2.2 and 2.7 nm suspended in toluene were 0.505 0.005 and 2.24 0.02 E-50 cm4 s / photon, respectively.
This procedure was validated using rhodamine B in ethanol for which the 2PA cross section was 21.8 0.1 E-50 cm4 s / photon, which agrees with direct
measurements.2 The size dependence of 2PA cross sections for ncSi and comparisons with other reference samples will be discussed. Water-dispersible ncSi
may be suitable for bio-imaging.3 This application is demonstrated using 2PA confocal microscopy of ncSi-incubated mouse tissue.
1 RobertWelch Foundation Grant F-1038

2 A.Nag, D. Goswami, J. Photochem. and Photobio. A: Chem. 206 (2-3), 188 (2009)
3 C.M. Hessel, J. Wei, B. Korgel et al., Chem. Mater. 24 (2), 393 (2012)
9:00AM A36.00006 Exploring carrier transfer dynamics in III-V ErAs:GaAs nanocomposite

materials , ANAGHA KULKARNI, Univ of Delaware, KURT EYINK, AFRL/RXAN, MATTHEW DOTY, Univ of Delaware III-V nanocomposites are an
important material platform for emerging optoelectronic device applications because they combine the traditional advantages of III-V heterostructures with new
mechanisms for controlling carrier transfer and recombination rates. For example, an Erbium Arsenide (ErAs) nanocomposite is formed when semi-metallic ErAs
nanoparticles (NP) form within a Gallium Arsenide (GaAs) matrix. Tailoring the nanocomposite compostion and structure to obtain carrier lifetimes optimized
for device applications such as THz generation and detection requires a fundamental understanding of the mechanisms of carrier transfer between traditional
III-V nanostructures and the ErAs NPs. We use time-resolved photoluminescence (TRPL) and steady state photoluminescence to investigate the mechanism of
carrier transfer between InAs QDs and ErAs NPs. Using temperature- and intensity-dependent measurements and comparing samples with and without AlGaAs
separating the QDs from the NPs we determine that carriers transfer via tunneling rather than via Forster Resonance Energy Transfer.
9:12AM A36.00007 Optical defect detection of semiconductor thin film by sub-micron reso-
lution second harmonic technique , FARBOD SHAFIEI, The University of Texas at Austin, TOMMASO ORZALI1 , ALEXEY VERT, P
Y HUNG, MAN HOI WONG2 , GENNADI BERSUKER3 , SEMATECH, MICHAEL DOWNER, The University of Texas at Austin Epitaxial semiconductor
III-V film such as GaAs or InP are strong candidate for electron transport and opto-electronic devices due to higher mobility of carriers in these films. Growth
of such polar materials over mismatch and nonpolar substrate such as Si leave us with variety of defects such as treading dislocation. As these defects act as
sink for charge carriers and scattering point for mobile charges, detection and control of such a defects became very important for semiconductor community.
For the first time a noninvasive nonlinear optical technique has been used to map the localization of the light by these defects. A nonlinear nearfield scanning
optical microscope (NSOM) is used to reveal the hotspot looking localization of the light due to presence of the defects. Films with variety of dislocation defects
density has been studied which their nonlinear second harmonic optical maps distinguish such a defect density.
1 present affiliation Cardiff University

2 Present Affiliation National Institute of Information and Communications Technology (NICT)
3 Present Affiliation The Aerospace Corporation
9:24AM A36.00008 Design, fabrication and characterization of rugged, high-performance

quantum dot photocathodes1 , JEFFREY PIETRYGA, ISTVAN ROBEL, NIKOLAY MAKAROV, JAEHOON LIM, QIANGLU LIN, JOHN
LEWELLEN, NATHAN MOODY, Los Alamos National Laboratory Semiconductor nanocrystal quantum dots (QDs) are bright, tunable fluorophores used
as, e.g., biolabels and downcoverting phosphors. Such applications make use of over three decades in advances in techniques for overcoming the natural
tendency of these materials toward losing photoexcited carriers to surface defect states or to ionization. Ironically, QDs first gained attention as a material
class for use in photocatalysis, which uses QD photoionization to drive redox reactions. Here, we explore the use of QDs in an alternative application that
also exploits photoionization, namely within photocathodes for the electron guns that will enable next-generation light sources. We evaluate the efficiency of
electron photoemission of conductive, solution-cast QD films of a variety of compositions in a typical electron gun configuration. By quantifying photocurrent
as a function of excitation photon energy, excitation intensity and pulse duration, we demonstrate efficiencies superior to standard copper cathodes in films that
are more robust against oxidation. Finally, we establish the dominant mechanism responsible for electron emission in the multi-photon excitation regime, which
suggests numerous pathways for further enhancements.
1 We gratefully acknowledge the support of the Los Alamos National Laboratory Directed Research and Development (LDRD) program
9:36AM A36.00009 Imaging potential energy landscapes with quantum dots , LAURA KINNISCHTZKE,
NICK VAMIVAKAS, University of Rochester Electric and magnetic field control of InAs quantum dots has been leveraged for sensing in recent years.
Self-assembled quantum dots have been used for charge sensing, magnetometry, and thermometry.1,2,3 We extend this sensing platform to measuring potential
landscapes in proximal metals using a charge-tunable quantum dot device architecture. The voltage profile is extracted by identifying variations in the charging
plateau through non-resonant photoluminescence spectroscopy, and compared with finite element analysis simulations.
1 A. N. Vamivakas et. al., Phy. Rev. Lett., 107, 166802 (2011)

2 F. Haupt et. al., Phy. Rev. Applied, 2, 024001 (2014)
3 F. Seilmeier et. al. Phy. Rev. Applied, 2, 024002 (2014)
9:48AM A36.00010 Interaction of Phenyldithiocarbamates and Hydrides With CdSe Quantum

Dots and its Effect on their Optical Response1 , SVETLANA KILINA, North Dakota State University Using DFT and TDDFT,
we study the effect of surface anionic ligands, such as hydrides and phenyldithiocarbamates (PTC), on the photophysics of quantum dots (QDs). Hydrides
strongly enhance the emission of CdSe QDs, although the mechanism of such enhancement is unclear. Our simulations show that H- removes surface Se ions
responsible for trap states, which explains increased emission after hydride treatment. PTC are commonly used ligands for passivating QDs that enhance their
conductivity and redshift optical spectra, while no reports have been focused on the ligand exchange chemistry itself. Our calculations demonstrate that PTC
ligand exchange with CdSe QDs is a more complex process than was initially thought, in which ligand decomposition competes with ligand exchange. In addition,
we found that solvent polarity governs PTC deprotonation. In nonpolar solvents, some part PTC loos their protons, which bound to the Se sites. However,
and no such deprotonation is observed in polar solvents. Fully protonated PTC bound to the QD surface lead to appearance of trap states with low optical
activities. In contrast, partial deprotonation of PTC result in the lowest energy optically active transitions leading to improved emission of QDs.
1 DOE CAREER DE-SC008446
10:00AM A36.00011 Improvement of quantum dot IR photodetector performance due to se-

lective bipolar doping , XIANG ZHANG, VLADIMIR MITIN, State University of New York at Buffalo, ANDREI SERGEEV, KIMBERLY SABLON,
U.S. Army Research Laboratory, MICHAEL YAKIMOV, SERGE OKTYZBRSKY, SUNY Polytechnic Institute, STATE UNIVERSITY OF NEW YORK AT BUF-
FALO COLLABORATION, U.S. ARMY RESEARCH LABORATORY COLLABORATION, SUNY POLYTECHNIC INSTITUTE COLLABORATION Unipolar
inter-dot doping creates charge redistribution and nanoscale potential barriers, which exponentially increase the photoelectron lifetime and IR photoresponse.
However, the doping also increases the dark current and noise current. For independent optimization of signal and noise characteristics we propose and study
quantum dot (QD) structures with selective bipolar doping, i.e. the n-doping of inter-dot space and p-doping of QD layers. The bipolar doping allows us to
obtain large potential barriers around QDs at any electron fillings. This provides decoupled control of photocarrier lifetime and the dark current in quantum dot
IR photodetectors (QDIP). Here we report experimental results, which demonstrate increase of the photoresponse and suppression of the noise current due to
the selective bipolar doping.
10:12AM A36.00012 Power and temperature dependent photoluminescence investigation of

the linear polarization at normal and inverted interface transitions in InP/InAlAs and In-
GaAsP/InAlAs QW structures , HAMIDREZA ESMAIELPOUR, VINCENT R. WHITESIDE, University of Oklahoma, LOUISE C. HIRST,
United States Naval Research Laboratory, DAVID V. FORBES, Rochester Institute of Technology, ROBERT J. WALTERS, United States Naval Research
Laboratory, IAN R. SELLERS, University of Oklahoma We present an investigation of the interface effects for InGaAsP/InAlAs QW and InP/InAlAs QW
structures capped with an InP layer. Continuous wave photoluminescence (PL) spectroscopy of these samples at 4 K shows features associated with the interfaces
of an InAlAs layer grown on an InP layer (normal interface) and an InP layer grown on an InAlAs material (inverted interface). Power dependent PL of the
InGaAsP QW indicates that there are two features related to the inverted interface, whereby the linear polarization of one increases and for the other decreases.
In addition, a temperature dependent study of this sample shows that as the temperature increases: the linear polarization for both features decreases; at room
temperature, there is negligible polarization effect. A power dependent PL study of the InP QW structure shows both normal and inverted interface transitions
have opposing trends in linear polarization. Notably, the temperature dependent PL investigation displays a reduction of polarization degree for the inverted
interface: as expected; while an increase of polarization for the normal interface was observed. In addition, power and temperature dependence of peak energy
of the interface transitions for both samples will be presented.
10:24AM A36.00013 Radiative Recombination Rates in Narrow AlGaN Quantum Wells , SERGEY
RUDIN, GREG RUPPER, GREGORY GARRETT, CHELSEA HAUGHN, U.S. Army Research Laboratory Polar Alx Ga1x N narrow quantum wells are
important elements of deep-ultraviolet light emitting devices, and electron-hole radiative recombination rates are important characteristics of these nanostructures.
We evaluated these rates for a set of AlGaN/AlN wells with 60% Al concentration, with well widths from 0.6 nm to 2 nm, and n-doped barriers. We obtained
the dependence on carrier density, lattice temperature from 10 K to 300 K, and well width and compared our theoretical results with the experimentally
determined radiative rates. The polarization fields and density dependent screening of the polarization fields were included in the model. We employ a Greens
function formalism with self-energies evaluated in the self-consistent T-matrix approximation, for a two-band model, with the bands determined in the kp
approximation. This formalism models the Coulomb correlations sufficiently to include the effect of excitons. The results are applicable in a wide range from
low densities of carriers, through the Mott transition, up to relatively high densities, over a wide range of temperatures. The recombination coefficient was
obtained from the integrated photo-luminescence. We then model density decay by nh /t = Anh + ne nh B(ne , nh ), where Anh is the non-radiative decay
rate and ne nh B(ne , nh ) is the radiative recombination rate from our model. The photo-luminescence decay is compared to experimental results obtained using
time-resolved photoluminescence.
10:36AM A36.00014 Light radiating-manipulation in toroidal metamaterial by the gain in

quantum dots , JIE LI, ZHENGGAO DONG, Southeast University Toroidal dipolar response in a metallic metastructure, composed of double flat
rings, is utilized to manipulate the radiation pattern of a single dipolar emitter (e.g., florescent molecule/atom or quantum dot). Strong Fano-type radiation
spectrum can be obtained when these two coupling dipoles are spatially overlapped, leading to significant radiation suppression (so-called nonradiating source)
attributed to the dipolar destructive interference. Moreover, this nonradiating configuration will become a directionally super-radiating nanoantenna after a
radial displacement of the emitter with respect to the toroidal flat-ring geometry, which emits linearly polarized radiation with orders of power enhancement
in a particular orientation. Furthermore, via surface plasmon amplification with the assistance of the gain medium of PbS quantum dots, not only toroidal
dipole response can be greatly strengthened but also the directional super-radiating intensity also obtains strong enhancement. Our results are promising in
manipulating the radiation power and direction of a single emitter, such as fluorescent molecule/atom and quantum dot, by utilizing the intriguing toroidal
dipolar response based on the proposed flat-ring metastructure.
10:48AM A36.00015 The Electronic and Optical Properties of Nanoscale Meta-lattice Made
by High Pressure CVD , ZHAOHUI HUANG1 , VINCENT CRESPI2 , Pennsylvania State Univ Meta-lattice can be defined as an artificial 3D
superlattice with periodic structural modulation occurred at 10nm scale. One viable route to synthesize can be as follows: A template is first prepared by
close-packed nanoscale silica spheres, then Si/Ge or a binary semiconductor is infiltrated into voids by high pressure chemical vapor deposition (CVD). Later
silica spheres can be removed by chemical method, and voids in the inverse meta-latice offer a second opportunity for infiltration. Due to the characteristic
length of voids, meta-lattice provides a platform to test novel mesoscopic electronic and optical phenomena. More specifically, a meta-lattice solid can be
taken as a collection of molecular clusters connected by thin and narrow metabonds. Electronic properties are expected to share both characteristics of Bloch
electrons and molecular states, for example, localized optical transition. Since a significan portion of atoms are located on the surface, the structural details may
play a critical role. Here we employ large scale tight-binding calculations and non-equilibrium Greens function method to investigate the electronic (including
electronic transport) and optical properties for Si meta-lattices.
1 Dept.of Physics
2 Dept.of Physics

Session A37a DMP DCMP: Complex Oxide Interfaces and Heterostructures - LaAlO3/SrTiO3
383 - Anderson Janotti, University of Delaware
8:00AM A37a.00001 Transport anisotropy controlled by oxygen vacancy concentration in (111)

LaAlO3 /SrTiO3 heterostructures1 , VENKAT CHANDRASEKHAR, SAMUEL DAVIS, Northwestern University, ZHEN HUANG, KUN HAN,
ARIANDO ARIANDO2 , THIRUMALAI VENKATESAN, National University of Singapore The 2-dimensional electron gas that forms at the interface between
the band insulators LaAlO3 and SrTiO3 (LAO/STO) has proven to be a rich playground for studying tunable, strongly correlated behavior, with the majority of
previous studies focusing on the (001) orientation of the heterostructure. In this work we focus on the (111) orientation of the LAO/STO heterostructure, which
has only recently been shown to be conducting. Previously we have shown that the (111) 2DEG exhibits anisotropy along two, orthogonal, crystal directions,
and that the anisotropy is strongly tuned via an electrostatic back-gate potential.1 In this work, we show that the anisotropy in the electronic properties at
the (111) LaAlO3 and SrTiO3 interface can be tuned by post-growth treatments, such as Oxygen annealing, Ar/H2 annealing, and UV exposure. Specifically,
this treatment strongly affects the dependence of the device resistance, carrier concentration, and directional anisotropy on electrostatic back-gate voltage.
We attribute these effects to changes in the oxygen vacancy concentration at the interface. 1) S. Davis, V. Chandrasekhar, Z. Huang, K. Han, Ariando, T.
Venkatesan, Arxiv, 2015 1603.04538.
1 DOE Grant DE-FG02-06ER46346
2 Prof. Ariando only has a first name. I have entered it twice, please delete the last name.
8:12AM A37a.00002 Anisotropic magnetoresistance in LaAlO3 /SrTiO3 (111) interface , PRASANNA

ROUT, ISABEL AGIREEN, ERAN MANIV, MOSHE GOLDSTEIN, YORAM DAGAN, Tel Aviv University The oxide interfaces can be tailored by controlling
the crystal symmetry, which can be achieved by changing the crystallographic orientation of the interface. For example, the LaAlO3 /SrTiO3 (111) interface
has a hexagonal symmetry in contrast to fourfold symmetry of (100) and (110) interfaces. Here, we present the in-plane anisotropic magnetoresistance (AMR)
measurements of LaAlO3 /SrTiO3 (111) interface. Our AMR data indicates the presence of crystalline six-fold anisotropic component due to the symmetry
of the interface. Moreover, we observe an additional uniaxial AMR contribution, which presumably originates from the domain boundaries present in SrTiO3
substrate.
8:24AM A37a.00003 Quantum transport through mesoscopic LaAlO3/SrTiO3 devices fabri-
cated by a new epitaxial lift off process , YARON GROSS, ADRIAN SWARTZ, HYEOK YOON, ZHUOYU CHEN, HAROLD HWANG,
Stanford University Recent studies of mesoscopic devices based on the two-dimensional electron gas present at the LaAlO3/SrTiO3 interface have revealed
rich quantum phenomena, such as superconducting quantum interference, electron interference, and universal conductance fluctuations. The edges of such
devices are usually defined by an amorphous AlO3 (or LaAlO3) hard mask prior to the epitaxial LaAlO3 growth step. We present here a new high resolution (
under 100 nm) fabrication method, allowing us to create mesoscopic devices by lifting off the LaAlO3 layers from desired regions, leaving behind atomically
flat surfaces. This method yields devices with clean boundaries between the conducting (4 or more unit cells of LaAlO3) and insulating (2 unit cells of LaAlO3)
regions, free from any charged traps that may reside in amorphous materials. By introducing an additional lift off step we are able to create lateral junctions
between the LaAlO3/SrTiO3 and other materials (specifically Metal/ LaAlO3/SrTiO3). We will present this method and our investigation of quantum transport
through several devices, among them cavities exhibiting long electron coherence length.
8:36AM A37a.00004 Carrier Density at LaAlO3/SrTiO3 Interfaces: Evidence of Electronic

Reconstruction.1 , XIAOXING XI, Temple Univ The origin of the 2D electron gas at the LaAlO3/SrTiO3 interface has been a controversial
subject ever since its discovery. A serious inconsistency with the most accepted mechanism, an electronic reconstruction in response to a polar discontinuity
at the interface, is that the carrier densities reported experimentally are invariably lower than the expected value except under conditions where reduction of
SrTiO3 substrate is suspected. We have grown LaAlO3 films of different stoichiometry on TiO2-terminated SrTiO3 substrates using atomic layer-by-layer laser
molecular beam epitaxy (ALL-Laser MBE), in which La2O3 and Al2O3 targets were sequentially ablated in 37 mTorr oxygen. The high oxygen pressure during
growth prevents the possible oxygen reduction in SrTiO3, ensures that the LaAlO3 films are sufficiently oxygenated, and suppresses the La-Sr intermixing due
to the bombardment effect. X-ray linear dichroism (XLD) and x-ray magnetic circular dichroism (XMCD) measurements show characteristics of oxygenated
samples. In the electronic reconstruction picture, instead of the charge transfer of half of an electron in the case of a sufficiently thick stoichiometric LaAlO3,
a LaAlO3 film thickness dependence is expected as well as a linear dependence on stoichiometry. Our experimental results on carrier densities in 10 nm-thick
LaAl1+yO3(1+0.5y) films agree quantitatively with the theoretical expectations, lending a strong support for the electronic reconstruction mechanism.
1 This material is based upon work supported by the U.S. Department of Energy, Office of Science, under Grant No. DE-SC0004764
9:12AM A37a.00005 The MBE growth of arbitrarily thick SrTiO3 /LaAlO3 quantum well het-
erostructures , ELLIOTT ORTMANN, University of Texas, QIAN HE, Oak Ridge National Lab, AGHAM POSADAS, University of Texas, ALBINA
BORISOVICH, Oak Ridge National Lab, ALEX DEMKOV, University of Texas The dozens of novel electronic, magnetic, and optical phenomena discovered
in oxide thin film systems in recent years suggest that these systems could eventually be used to fabricate devices that extend the functionality of traditional
III-V semiconductor-based devices. Before such devices can become a reality, however, it is necessary to demonstrate the ability to fabricate high-quality oxide
thin film heterostructures of arbitrary thickness. Here, we report on the structural quality of MBE-grown SrTiO3 /LaAlO3 quantum well heterostructures at
thicknesses approaching those that would be required for practical device fabrication. Through in situ RHEED and ex situ XRD and STEM measurements, we
demonstrate the quality of our heterostructures does not depend on total sample thickness, indicating that it should be possible to fabricate practical devices
from the STO/LAO system. Furthermore, we demonstrate an improvement in interfacial quality over previously-reported PLD-grown samples via a statistical
analysis of structural variations at the STO/LAO interfaces. Notably, the well-established asymmetry between the n- and p-type STO/LAO interfaces is not
present in our samples.
9:24AM A37a.00006 Dual critical thickness for lattice and electronic instabilities in the
LaAlO3 /SrTiO3 interface. , G. HERRANZ, J. GAZQUEZ, M. STENGEL, M. SCIGAJ, F. SANCHEZ, J. FONTCUBERTA, Institute for
Materials Science of Barcelona ICMAB-CSIC, R. MISHRA, Washington University in St. Louis, USA, M. ROLDAN, M. VARELA, Universidad Complutense de
Madrid When matter is strongly downscaled, entirely new properties can emerge that are not present in the parent bulk crystals. A paradigmatic example
is the quantum well formed at the interface between SrTiO3 (STO) and LaAlO3 (LAO). Their charge mismatch leads to a built-in electric field inside the LAO
film, which eventually induces the formation of a two-dimensional electron system at the boundary. In addition to this electronic reconstruction, here we show
that the LAO/STO system also undergoes a phononic reconstruction strongly coupled to the inbuilt electric fields. More specifically, we have discovered
an unexpected mechanism whereby nonpolar antiferrodistortive rotations of AlO6 octahedra couple to the internal electrostatic fields. Two basic facts can
explain such an unanticipated observation: (i) the extreme confinement of LAO vibration modes, which leads to a phonon reconstruction that has been so
far overlooked; (ii) the emergence and subsequent decline of internal electric fields, resulting from the polar/nonpolar character of this interface. Such internal
fields modulate the intensity of the antiferrodistortive modes, providing a new pathway to tailor functional properties that can be extrapolated to other oxide
interfaces, beyond the case studied here.
9:36AM A37a.00007 Depth dependence of charge density and orbital symmetry at the
LaAlO3 /SrTiO3 interface from resonant x-ray reflectometry , ROBERT GREEN, GEORGE SAWATZKY, University
of British Columbia The interface between the insulators LaAlO3 and SrTiO3 is known to accommodate a two-dimensional electron liquid (2DEL)a high
mobility electron system which exhibits superconductivity, magnetism, and correlations. While this flagship oxide heterostructure shows promise for electronics
applications, questions remain regarding the origin and microscopic properties of the 2DEL, largely because the electronic structures of such buried interfaces
are inherently difficult to probe. Here we utilize resonant x-ray reflectivity to perform a comprehensive examination of the 2DEL. We discover a high charge
density near 0.5 electrons per interfacial unit cell for samples above the critical LaAlO3 thickness, a quantity predicted by theory but previously elusive in
experiments, and extract the spatial profile of both the orbital and electronic reconstructions. We additionally study effects of post-annealing treatments in
oxygen environments on the electronic and atomic structures near the interface. Our results provide insights into this often controversial interface, and show
resonant x-ray reflectometry to be an ideal tool for the study of oxide heterostructure phenomena.
9:48AM A37a.00008 Nanomechanical Probes of Sketched LaAlO3 /SrTiO3 Single-Electron

Transistors1 , JESSICA MONTONE, FENG BI, MENGCHEN HUANG, University of Pittsburgh, JUNG-WOO LEE, HYUNGWOO LEE, CHANG-BEOM
EOM, University of Wisconsin-Madison, PATRICK IRVIN, JEREMY LEVY, University of Pittsburgh Nanoscale devices that manipulate single electrons
present an exciting platform for the observation of electronic and mechanical effects. By utilizing the locally tunable metal-insulator transition at the inter-
face of LaAlO3 /SrTiO3 , we can create single-electron transistors using conducting atomic force microscope (c-AFM) lithography. The piezoelectric nature
of LaAlO3 /SrTiO3 gives way to an expected coupling between mechanical motion and electric charge within the device. We can test this effect by applying
pressure to the device using an insulating AFM tip while measuring changes in electron density. A cryogenic AFM system is used to examine these effects, as
many of the most interesting properties of these devices are only observed at low temperatures.
1 We gratefully acknowledge financial support from NSF DMR-1104191 (JL) and ONR N00014-15-1-2847 (JL).
10:00AM A37a.00009 Controlling the dual mechanisms of oxide interface doping , WEITAO DAI,
CHENG CEN, West Virginia Univ The formation of two dimensional electron gas (2DEG) at LaAlO3/SrTiO3 interfaces involves multiple electronic and
structural causes. The interplay between them makes the investigation of individual mechanism very challenging. Here we demonstrate the nanoscale selective
control of two interface doping pathways: charge transfers from surface adsorbed protons and oxygen vacancies created in LaAlO3 layers. The selective control
is achieved by combining intensive electric field generated by conducting AFM probe which controls both the creation/migration of oxygen vacancies and the
surface proton density, with plasma assisted surface hydroxylation and solvent based proton solvation that act mainly on surface adsorbates. Robust nanoscale
reversible metal-insulator transition was achieved at the interfaces with the LaAlO3 layer thicker than the critic thickness. Different combinations of the
experimental methods and doping mechanisms enable highly flexible tuning of the 2DEGs carrier density, mobility and sensitivity to ambient environments. The
reversible and independent controls of surface states and vacancies add to the fundamental material research capabilities and can benefit future exploration of
designed 2DEG nanoelectronics.
10:12AM A37a.00010 Tunable Magneto-electric Subbands in Oxide Electron Waveguides1 ,

GUANGLEI CHENG, Univ of Sci and Tech of China, ANIL ANNADI, SHICHENG LU, Univ of Pittsburgh, HYUNGWOO LEE, JUNGWOO LEE, CHANG-BEOM
EOM, Univ of Wisconsin-Madison, MENGCHEN HUANG, PATRICK IRVIN, JEREMY LEVY, Univ of Pittsburgh Strontium titanate-based complex-oxide
interfaces hold great promise for exploring new correlated electron physics and applications in quantum technologies. Previous reports show electron mobility
can be greatly enhanced in 1D 2 , while the 2D interface can contain 1D channels due to the presence of ferroelastic domains. In addition, carrier density
measurements at the 2D interface by Shubnikov-de Haas (SdH) oscillations and Hall effect reveal a large discrepancy. Here we fabricate quasi-1D electron
waveguides at the LaAlO3 /SrTiO3 (LAO/STO) interface to locally probe the interface. The conductance of the waveguides is fully quantized, and the
corresponding magneto-electric subbands can be depopulated by increasing the magnetic field. The 2D carrier densities (1012 cm2 ) extracted from magnetic
depopulation are consistent with measurements by SdH oscillations at the 2D interface. Our results show that magneto-electric subbands of quasi-1D electron
waveguides can reproduce known SdH signatures without discrepancies in electron density, and suggest that 2D SdH measurements may also arise from quasi-1D
channels.
1 We gratefully acknowledge financial support from AFOSR (FA9550-12-1- 0057 (JL) and FA9550-12-1-0342 (CBE)), ONR N00014-15-1-2847 (JL), and
NSF DMR-1234096 (CBE).
2 Nano. Lett. 13, 364 (2013), Phys. Rev. Lett.17, 096801 (2016)
10:24AM A37a.00011 Pascal Liquid Phase in Electronic Waveguides1 , M. TOMCZYK, M. BRIGGEMAN, A.

TYLAN-TYLER, M. HUANG, B. TIAN, D. PEKKER, Univ. of Pittsburgh, J.-W. LEE, H. LEE, C.-B. EOM, Univ. of Wisconsin-Madison, J. LEVY, Univ.
of Pittsburgh Clean one-dimensional electron transport has been observed in very few material systems. The development of exceptionally clean electron
waveguides formed at the interface between complex oxides LaAlO3 and SrTiO3 enables low-dimensional transport to be explored with newfound flexibility.
This material system not only supports ballistic 1D transport2 , but possesses a rich phase diagram and strong attractive electron-electron interactions3 which
are not present in other solid-state systems. Here we report an unusual phenomenon in which quantized conductance increases by steps that themselves increase
sequentially in multiples of e2 /h. The overall conductance exhibits a Pascal-like sequence: 1, 3, 6, 10... e2 /h, which we ascribe to ballistic transport of 1, 2,
3, 4 ... bunches of electrons. We will discuss how subband degeneracies can occur in non-interacting models that have carefully tuned parameters. Strong
attractive interactions are required, however, for these subbands to lock together. This Pascal liquid phase provides a striking example of the consequences of
strong attractive interactions in low-dimensional environments.
NSF DMR-1234096 (CBE)
2 M. Tomczyk et al., PRL 117, 096801 (2016)
3 G. Cheng et al., Nature 521, 196 (2015)
10:36AM A37a.00012 LaAlO3 /SrT iO3 A Tale of Two Magnetisms1 , YUN-YI PAI, ANTHONY TYLAN-TYLER,
PATRICK IRVIN, JEREMY LEVY, University of Pittsburgh, Pittsburgh Quantum Institute Ten years since the first report of magnetism by Brinkman et al.2 ,
a unified picture of magnetism at the two-dimensional electron system (2DES) between LaAlO3 /SrT iO3 is still lacking. The understanding is further hindered
by the complex interplay of magnetism and many other aspects of this system: multi-band superconductivity, quantum paraelectricity, multiferroicity, to name
but a few. We argue that the reported magnetic signatures in this system can come from two principal origins3 : (1) a ferromagnetic long-range order resulting
from local magnetic moments mediated by itinerant electrons, and (2) metamagnetic phenomena associated with electron pairing without superconductivity 4
. Finally, we discuss possible experimental tests of this framework.
1 We gratefully acknowledge financial support from NSF (DMR-1124131, DMR-1609519) and ONR N00014-15-1-2847
2 A. Brinkman et al., Nat. Mater. 6, 493 (2007)
3 Y. Pai et al., arXiv:1610.00789)
4 G. Cheng et al., Nature 521, 196 (2015)
10:48AM A37a.00013 Probing 1D superlattices at the LaAlO3 /SrT iO3 interface1 , M. BRIGGEMAN, M.
HUANG, A. TYLAN-TYLER, P. IRVIN, J. LEVY, University of Pittsburgh, J.-W. LEE, H. LEE, C.-B. EOM, University of Wisconsin - Madison Complex
oxides and other quantum systems exhibit behavior that is currently too complex to be understood using analytic or computational methods. One approach
is to use a configurable quantum system whose Hamiltonian can be mapped onto the system of interest. This approach, known as quantum simulation,
requires a rich physical system whose quanta and interactions can be controlled precisely, at the level of single electrons and other degrees of freedom. Here we
describe steps toward developing a quantum simulation platform, using the complex oxide heterostructure LaAlO3 /SrT iO3 , by creating quantum systems with
features comparable to the mean spacing between electrons2 . This interface has strong, sign changing, gate-tunable electron-electron interactions 3 that can
strongly influence the quantum ground state. We explore the magnetotransport properties of 1D superlattices, where periodic modulation produces reproducible
dispersive features not seen in control structures. The results of these experiments can be compared with effective 1D model Hamiltonians to bridge experiment
and theory and enable quantum simulation of more complex systems.
NSF DMR-1234096 (CBE)
2 C. Cen et al., Nat. Mater. 7, 298 (2008)
3 G. Cheng et al., arXiv:1602.06029 (2016)
Session A37b DCMP: Metal Insulator Phase Transitions I: Theory 384 - Nicola Lanata, National High
Magnetic Field Laboratory: Florida State University
8:00AM A37b.00001 Resolving the chicken-and-egg problem in VO2 : a new paradigm for the
Mott transition1 , OSCAR NAJERA, MARCELLO CIVELLI, Laboratoire de Physique des Solides, CNRS-UMR8502, Universite Paris-Sud, Orsay
91405, France, VLADIMIR DOBROSAVLJEVI, Department of Physics and National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL
32306, USA, MARCELO ROZENBERG, Laboratoire de Physique des Solides, CNRS-UMR8502, Universite Paris-Sud, Orsay 91405, France We consider a
minimal model to investigate the metal-insulator transition in VO2 . We adopt a Hubbard model with two orbital per unit cell, which captures the competition
between Mott and singlet-dimer localization. We solve the model within Dynamical Mean Field Theory, characterizing in detail the metal-insulator transition
and finding new features in the electronic states. We compare our results with available experimental data obtaining good agreement in the relevant model
parameter range. Crucially, we can account for puzzling optical conductivity data obtained within the hysteresis region, which we associate to a novel metallic
state characterized by a split heavy quasiparticle band. Our results show that the thermal-driven insulator-to-metal transition in VO2 is entirely compatible with
a Mott electronic mechanism, solving a long standing chicken-and-egg debate and calling for further research of Mottronics applications of this system.
1 Thiswork was partially supported by public grants from the French National Research Agency (ANR), project LACUNES No ANR-13-BS04-0006-01,
the NSF DMR-1005751 and DMR-1410132.
8:12AM A37b.00002 Nature of the metalinsulator transition in oxide interfaces , MICHAEL OSOF-
SKY, JOSEPH PRESTIGIACOMO, SANDRA HERNNDEZ-HANGARTER, Naval Research Laboratory, ANINDYA NATH, George Mason University, VIRGINIA
WHEELER, SCOTT WALTON, RACHEL MYERS-WARD, CLIFFORD KROWNE, KURT GASKILL, KONRAD BUSSMANN, KRISTIN CHARIPAR, CHRISTO-
PHER CHERVIN, DEBRA ROLISON, Naval Research Laboratory, MICHAEL VEIT, YURI SUZUKI, Stanford University One of the many unusual properties
of several two-dimensional (2D) oxide interface systems (e.g., LaAlO3 /SrTiO3 ) is the presence of a metalinsulator transition (MIT). This feature contradicts
the famous prediction of Abrahams, et al. that all two-dimensional systems must be insulating. Since the MIT is a quantum phase transition (one that occurs at
T=0K) the transport properties should be independent of the chemical and structural details of the system. Indeed, recent work has demonstrated that a generic
phase diagram for the 2D MIT can be constructed for two very different systems: 1) highly disordered RuO2 nanoskins and 2) plasma-functionalized graphene.
This phase diagram consists of three regions: metallic, weakly localized insulator with conductivity, conductivitylogT, and strongly localized insulator. We
will present details of the transport properties of the disordered RuO2 nanoskins and plasma-functionalized graphene near their respective MITs. We will then
present transport results for several gated oxide interface systems near their MITs and compare them with those for the RuO2 nanoskins and functionalized
graphene.
8:24AM A37b.00003 Tuning the metal-insulator transition of VO2 by introducing W dopants

via a combinatorial approach1 , YANGANG LIANG, SEUNGHUN LEE, XIAOHANG ZHANG, ICHIRO TAKEUCHI, Department of Materials
Science and Engineering & Center for Nanophysics and Advanced Materials, University of Maryland, College Park We have systematically studied the
structural phase transition and the electronic properties of composition spread V1x Wx O2 (0 x 0.037) thin films fabricated on silicon (001) and c-cut
sapphire substrates through combinatorial pulsed laser deposition of a V2 O5 target and a WO3 target. Our in-situ temperature-dependent x-ray diffraction
measurements reveal a gradual change in the film structure from a monoclinic phase to a tetragonal phase via an intermediate mixture of the two as the
concentration of tungsten increases from 0% to 3.7% at 300 K. At 358 K, the film is found to be in a tetragonal phase for the entire composition range we
studied. The results also suggest that the volume of the unit cell increases as the concentration of tungsten increases. Electrical transport results further show
that both the phase transition temperature and the width of the hysteresis loop decrease with the increasing of the concentration of tungsten. Especially,
epitaxial V1x Wx O2 films fabricated on c-cut sapphire substrates show narrower hysteresis loop compared to textured V1x Wx O2 films fabricated on Si (100)
substrates. In addition, the Hall effect measurements on the epitaxial V1x Wx O2 thin films at various temperature points provide important information for
the change in the electronic structure upon increasing the concentration of tungsten.
1 This work was supported by CNAM
8:36AM A37b.00004 Structural energetics of VO2 under strain1 , CHANUL KIM, CHRIS MARIANETTI, Columbia
Univ, THE MARIANETTI GROUP TEAM Attaining a proper first-principles description of structural energetics in VO2 is a necessary condition for fully
characterizing the metal-to-insulator transition. Of the existing methods which have been employed for total energies, only DFT+U applied under unorthodox
conditions (ie. non-spin-polarized (NSP), with an unreasonably small U ) has shown promise. In particular, this DFT+U properly captures the qualitative and
quantitative energy difference between the monoclinic (M1 ) and rutile (R) phases. We explain why this unorthodox procedure works by studying a minimal model
of the structural energetics based on the Peierls-Hubbard model; where the exact solution may be compared to Hartree-Fock, single-site dynamical mean-field
theory (DMFT), and cluster DMFT. Furthermore, we use this DFT+U approach to calculate the strain phase diagram at T=0, including the R, M1 , and M2
phases.
1 Theauthors acknowledge support from FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO
and DARPA.
8:48AM A37b.00005 The optical gap in VO2 insulating phases is dominated by Coulomb
repulsion1 , CHRISTOPHER HENDRIKS, ERIC WALTER, HENRY KRAKAUER, TYLER HUFFMAN, MUMTAZ QAZILBASH, College of William and
Mary Under doping, tensile strain or heating, vanadium dioxide (VO2 ) transforms from an insulating monoclinic (M1) to a metallic rutile (R) phase,
progressing through intermediate insulating triclinic (T) and magnetic (M2) phases. Broadband optical spectroscopy data have been obtained 2 on the T and
M2 phases in the same sample. While only half the V atoms are dimerized in M2 compared to M1 and T, the measured optical gap is essentially unaltered
by the first-order structural phase transition between them. Moreover, the optical interband features in the T and M2 phases are remarkably similar to those
previously observed in the well-studied M1 phase. This shows that the electronic structure is insensitive to the lattice structure. Our ab-initio HSE optical
conductivity calculations on the insulating phases of VO2 are in excellent agreement with the experimental measurements. We will discuss the choice of , the
fraction of exact exchange. As the energy gap is insensitive to the different lattice structures of the three insulating phases, we rule out Peierls effects as the
dominant contributor to the opening of the gap. Rather, the energy gap arises from intra-atomic Coulomb correlations.
1 Supported by ONR
2 T. J. Huffman et al. arXiv:1608.08227.
9:00AM A37b.00006 Destabilizing Mott insulators with currents: theory and application to
Ca2 RuO4 1 , GIULIANO CHIRIACO, ANDREW MILLIS, Columbia University Nakamura, Maeno et al. (Scientific Reports, 2013) showed that under an
electric field ( 40 V/cm), the metal insulator transition temperature decreases, so that Ca2 RuO4 remains metallic at temperatures well below the equilibrium
transition temperature. They further showed that this phenomenon is not due to the Joule heating, and argued that it arose from a nonequilibrium correlation
effect. In this work we investigate the issue theoretically, using a one dimensional density wave model and considering Zener tunnelling and in-band and interband
relaxation processes. Boltzmann-type transport equations are derived for conduction and valence band, including photon (up to quadratic order) and phonon
relaxation terms. Even for modest fields a substantial population imbalance may be induced and consequently destabilize the gap. This work is supported by
the NSF DMR 1308236 grant.
1 NSF DMR 1308236
9:12AM A37b.00007 Phase diagram of alkali-doped fullerides: A rotationally-invariant slave-

boson perspective1 , ALDO ISIDORI, MASSIMO CAPONE, International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste,
Italy We study the phase diagram of alkali-doped fullerides (A3 C60 with A = K, Rb, Cs) as a function of the local Coulomb interaction U and the phonon-
mediated Jahn-Teller coupling J for various levels of electron filling. In these materials, the Jahn-Teller coupling between electrons and the vibrational modes of
the C60 molecules effectively reverses the sign of the Hunds coupling, providing a source for a local s-wave pairing mechanism. Using the rotationally-invariant
slave-boson formalism we investigate the phase transitions between metallic (superconducting) states and different types of Mott insulating states at either large
U or large J, revealing a correlation-induced enhancement of superconductivity in proximity of the Mott localization mechanism.
1 A. I. acknowledges financial support from the European Research Council via the ERC-2015-AdG FIRSTORM
9:24AM A37b.00008 Orbital-selective Mott transition in Sr2 Mn3 As2 O2 , VAIDEESH LOGANATHAN, ANDRIY
NEVIDOMSKYY, Rice Univ Sr2 Mn3 As2 O2 is a layered material composed of alternating cuprate-like MnO2 layers and MnAs layers similar to iron pnictides
[1]. Recent neutron-scattering measurements have revealed a quasi-2D Neel-AF order in the MnO2 layer, along with a G-type AFM order in the MnAs layer.
To better understand the experimental findings, we have performed first-principles DFT+U calculations to explore the electronic structure in this material. We
find the MnAs layer to be a simple Slater insulator due to the AF ordering. The MnO layer displays more correlated electron behavior that affects the transport
properties. We observe a Mott transition in the MnO layer arising from the dx2 y2 orbitals, reminiscent of cuprate superconductors. To study the layer- and
orbital-selective Mott transition, we map the Bloch wave-functions onto Wannier orbitals with dx2 y2 character. The resulting tight-binding model forms a
basis for the Hubbard Hamiltonian, which we investigate using the Variational Cluster Approximation.
[1] C.-W. Chen et al., Orbital selective Mott transition in layered Sr2 Mn3 As2 O2 single crystals (under review)
9:36AM A37b.00009 Resistive Switching in Ordered Insulators: Thermal or Electronic Mech-

anism? , JIAJUN LI, SUNY at Buffalo, CAMILLE ARON, Laboratoire de Physique Theorique, Ecole Normale Superieure, CNRS, PSL Research University,
Sorbonne Universites, GABRIEL KOTLIAR, Rutgers University, JONG HAN, SUNY at Buffalo We investigate the dramatic switch of resistance in ordered
correlated insulators, when driven out of equilibrium by a strong voltage bias. Starting from a microscopic description, we present a driven-dissipative mech-
anism that explains and reproduces the characteristic features of resistive switching (RS), such as the S-shaped I-V curves with hysteresis and the formation
of hot conductive filament during the switch. We discuss the tangled relationship between filament growth and negative differential resistance, and also how
crystallographic structure and disorder contribute to this mechanism. The distribution function computed at the RS shows that the thermal and electronic
mechanisms are compatible: nonequilibrium excitations created by the Landau-Zener tunneling over a self-consistent gap have the first moment fully consistent
with the Joule heating scenario.
9:48AM A37b.00010 New DMFT capabilities in CASTEP1 , EVGENY PLEKHANOV, Department of Physics,
Faculty of Natural and Mathematical Sciences Kings College London Strand, London, WC2R 2LS, UK, VINCENT SACKSTEDER, Department of Physics,
Royal Holloway University of London, Egham, Surrey TW20 0EX, UK, PHIL HASNIP, MATT PROBERT, Department of Physics, University of York, Heslington,
York YO10 5DD, UK, STEWART CLARK, Department of Physics, University of Durham, Durham DH1 3LE, UK, CEDRIC WEBER, Department of Physics,
Faculty of Natural and Mathematical Sciences Kings College London Strand, London, WC2R 2LS, UK, KEITH REFSON, Department of Physics, Royal Holloway
University of London, Egham, Surrey TW20 0EX, UK We present the first implementation of Dynamical Mean-Field Theory in UKs major ab-initio code
CASTEP [1]. This implementation: i) is modular; ii) allows great flexibility in choosing local basis set for downfolding/upfolding of self-energy; iii) permits
wide choice of impurity solvers (including external solver libraries); and iv) gives the user a possibility to use several self-consistency schemes and calculate total
energy and forces. We explain in details the theoretical framework used. We benchmark our implementation on several strongly-correlated insulating systems
with d- and f-shells: -Ce and Ce2 O3 by using Hubbard I and CTHYB-QMC solvers. Our results appear to be in excellent agreement with the reference data
published previously in the literature [2,3,4]. [1] E. Plekhanov, et al. in preparation (2016). [2] L. Pourovskii, et al. Phys. Rev. B 76, 235101 (2007). [3] B.
Amadon, et al. Phys. Rev. B 77, 205112 (2008). [4] J. Kune, et al. Phys. Rev. Lett. 99, 156404 (2007).
1 EPSRC-funded project Strong Correlation meets Materials Modelling: DMFT and GW in CASTEP
10:00AM A37b.00011 Analytical results for locally interacting systems: How strong fluctua-
tions of emergent gauge fields affect charge-blocking physics1 , NOBUHIKO TANIGUCHI, Univ of Tsukuba We present
an analytical treatment that captures non-perturbative effect of strong local correlation for the multi-level dot in the environment. Through the DMFT idea,
this gives a universal mechanism of how dynamical fluctuations induce the metal-insulator transition without symmetry breaking. Using a Keldysh functional of
the quantum U (1)-rotor plus fermion model, we re-examine the effect of emergent U (1)-gauge fields, whose strong quantum dynamical fluctuations invalidate
the standard quadratic approximation around the saddle-point. Our analysis originates from the analysis of how to evaluate exactly the atomic correlation for
the multi-level dot in terms of Keldysh functionals, which is nontrivial because of its quartic nature though one can readily achieve it by the operator method. It
helps us identify a strong-coupling effective action that describes charge-blocking physics, and learn how to treat correctly large gauge fluctuations, particularly
its compactness. We then investigate the effect of connecting the interacting dot with the environment (= the leads) and see gauge fluctuations have the
self-energy acutely diverge and reduce near the Fermi level, which brings a new quasiparticle peak at low temperature.
1 Grant-in-Aid for Scientific Research (No.26400382, MEXT, Japan)

10:12AM A37b.00012 Nonlocal correlations in the orbital selective Mott phase of a one di-
mensional multi-orbital Hubbard model , SHAOZHI LI, NITIN KAUSHAL, YAN WANG, ELBIO DAGOTTO, STEVEN JOHNSTON,
Univ of Tennessee, Knoxville, YANFEI TANG, Virginia Tech, GONZALO ALVAREZ, ALBERTO NOCERA, THOMAS MAIER, Oak Ridge National Lab. In
recent years the multi-orbital Hubbard model has been widely studied by using the dynamical mean field theory (DMFT), which neglects spatial fluctuations and
nonlocal correlations. However, it is currently not known how important additional nonlocal correlations may be, particularly in one dimension where DMFT is
least accurate. In this talk, we present a determinant quantum Monte Carlo and density matrix renormalization group study of the non-local correlations in a
three-orbital Hubbard model defined on an extended one dimensional chain. We focus on a parameter regime that hosts an orbital selective Mott phase (OSMP)
and an orbitally ordered insulating state. In the OSMP, we show that the momentum dependence of electronic properties is strong for the itinerant electrons and
weak for the localized electrons. In addition, although electrons are localized in the orbitally ordered insulating phase, there are short range orbital correlations
at finite temperature. In short, these momentum dependent quantities and the orbital order indicate a degree of non-local correlations, which suggests that
non-local effects, neglected in single-site DMFT approaches, can be important.
10:24AM A37b.00013 Two-dimensional quantum percolation on anisotropic lattices , BRIANNA

DILLON THOMAS1 , St Olaf Coll, HISAO NAKANISHI, Purdue University In a previous work [Eur. Phys.J B 87, 286 (2014)], we calculated the transmission
coefficient of the 2D quantum percolation (QP) model and found exponentially localized, power-law localized, and delocalized regimes. However, the existence
of a delocalized state remains controversial. We note that many works claiming only localization in 2D QP are based on highly anisotropic 2D strips, whereas
our work is based on an isotropic geometry. To understand the difference in our results and the anisotropic strip results, we apply our direct calculation of the
transmission coefficient to highly anisotropic strips of varying widths at three energies and a range of dilutions. For parameters overlapping those used in other
works on highly anisotropic strips, our results are consistent with localization found in those works. However, for low dilutions we find the localization length
does not converge as the strip width increases toward the isotropic limit. This indicates a delocalized state for small disorder that lies outside of the parameter
space investigated by such previous studies. We additionally calculate the inverse participation ratio of the lattices and find that it too is consistent with a phase
transition from delocalized to localized states at the same dilutions.
1 Presented research was completed while affiliated with Purdue University.
10:36AM A37b.00014 Origin of the subpeaks at the Hubbard band edges , SEUNG-SUP B. LEE, JAN
VON DELFT, ANDREAS WEICHSELBAUM, Ludwig-Maximilians-University Munich The spectral function of the infinite-dimensional Hubbard model at
half filling exhibits a triple-peak structure in metallic phase, consisting of a heavy-fermion quasiparticle peak and lower/upper Hubbard bands. Recent studies
using dynamical mean-field theory (DMFT) report that, on top of the triple-peak structure, sharp subpeaks appear at the inner edges of the Hubbard bands,
when the system is close to the metal-to-insulator transition [1-6]. However, the origin of the subpeaks has not been clarified yet. Here we propose an effective
theory for the subpeaks, and support the theory by DMFT calculations using the numerical renormalization group (NRG) as impurity solver, of one- and
two-band models. The dynamics of the particle/hole excitations, expressed as the projections of fermion operators, is the key mechanism developing the subpeaks.
[1] M. Karski, C. Raas, and G. S. Uhrig, Phys. Rev. B 72, 113110 (2005).
[2] M. Karski, C. Raas, and G. S. Uhrig, Phys. Rev. B 77, 075116 (2008).
[3] R. Zitko and T. Pruschke, Phys. Rev. B 79, 085106 (2009).
[4] Y. Lu et al., Phys. Rev. B 90, 085102 (2014).
[5] F. A. Wolf et al., Phys. Rev. B 90, 115124 (2014).
[6] M. Ganahl et al., Phys. Rev. B 92, 155132 (2015).

Session A38 DMP DCMP: Fe-based Superconductivity I 385 - Jian Kang, University of Minnesota
8:00AM A38.00001 Effects of the potassium dosing on the electronic correlation in FeSe :
DFT+DMFT study , YOUNG-WOO CHOE, HYOUNG JOON CHOI, Department of Physics and IPAP, Yonsei University, Seoul 03722, Korea and
Center for Computational Studies of Advanced Electronic Material Properties Recently, dosing the potassium (K) on the surface of the bulk and thick-film
FeSe has been proved as an effective way to induce the surface electron doping to the samples. According to the recent ARPES experiments, the phase diagram
of the K-dosed FeSe shows the enhancement of the superconducting transition temperature (Tc) from 8K for the undoped case up to 46K for the optimal
dosing level. Furthermore, beyond the optimal dosing, Tc decreases until an insulating phase emerges. This behavior is accompanied by increasing effective
mass and diminishing spectral weight of metallic bands near the Fermi level, indicating the effects of the electronic correlations are enhanced. In this regard,
we study the K-dosed FeSe systems using the first-principles density functional theory calculations combined with the dynamical mean-field theory. We analyze
the evolution of the orbital-resolved effective masses and the spectral functions according to the potassium dosing levels. As a result, we illustrate the role of
K-dosing in the enhancement of the electronic correlation effects in FeSe. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI
supercomputing center (Project No. KSC-2016-C3-0052).
8:12AM A38.00002 Enhancement of Tc by disorder in FeSe1 , PETER HIRSCHFELD, University of Florida, VIVEK
MISHRA, Oak Ridge National Laboratory A recent electron irradiation experiment on FeSe single crystals has shown an unusual effect of disorder on
superconductivity in this system. Point-like impurities introduced by electron irradiation increase Tc , while the structural transition temperature (Ts ) gets
suppressed. FeSe has strong nematic order below Ts , but there is no magnetic order, where one might expect Tc enhancement by impurities. Here we examine
the effect of disorder on the competition between nematicity and superconductivity. We find that the impurities can under some circumstances increase Tc ,
furthermore that show that the Tc enhancement put constraints on the gap structure in FeSe.
1 PHwas supported by NSF-DMR-1407502. VM was supported by the Laboratory Directed Research and Development Program of Oak Ridge National
Laboratory, managed by UT-Battelle, LLC, for the U S Department of Energy.
8:24AM A38.00003 Competiting multiple mode theory for s pairing mechanism in iron based
superconductors , DMITRI EFREMOV, IFW-Dresden, MICHAEL KISELEV, ICTP, Trieste, KONSTANTIN KIKOIN, School of Physics and Astron-
omy, Tel Aviv University, STEFAN DRESCHSLER, JEROEN VAN DEN BRINK, IFW-Dresden We investigate the interplay between the magnetic and the
superconducting degrees of freedom in unconventional multi-band superconductors such as iron pnictides. For this purpose a dynamical mode-mode coupling
theory is developed based on the coupled Bethe-Salpeter equations. In order to investigate the region of the phase diagram not too far from the tetracritical point
where the magnetic spin density wave, (SDW) and superconducting (SC) transition temperatures coincide, we also construct a Ginzburg-Landau functional
including both SC and SDW fluctuations in a critical region above the transition temperatures. The fluctuation corrections tend to suppress the magnetic
transition, but in the superconducting channel the intraband and interband contribution of the fluctuations nearly compensate each other.
8:36AM A38.00004 Frustrated magnetism and bicollinear antiferromagnetic order in FeTe , HSIN-
HUA LAI, Rice University, SHOU-SHU GONG, National High Magnetic Field Laboratory, WEN-JUN HU, QIMIAO SI, Rice University Iron chalcogenides
display a rich variety of electronic orders in their phase diagram. A particularly enigmatic case is FeTe, a metal which possesses co-existing hole and electron
Fermi surfaces as in the iron pnictides but has a distinct (/2,/2) bicollinear antiferromagnetic order in the Fe square lattice. While local-moment physics has
been recognized as essential for the electronic order in FeTe, it has been a long-standing challenge to understand how the bicollinear antiferromagnetic ground
state emerges in a proper quantum spin model. We demonstrate here that a bilinear-biquadratic spin-1 model on a square lattice with nonzero ring-exchange
interactions stabilizes the bicollinear antiferromagnetic order over an extended parameter space in its phase diagram. Our results show that frustrated magnetism
in the quantum spin model provides a unified description of the electronic orders in the iron chalcogenides and iron pnictides.
8:48AM A38.00005 Correlated spin-density wave state formation in photo-excited pnictide

superconductors1 , MARTIN MOOTZ, ILIAS E. PERAKIS, Department of Physics, University of Alabama at Birmingham, XU YANG, LIANG LUO,
AARON PATZ, JIGANG WANG, Department of Physics and Astronomy, Iowa State University and Ames Laboratory, U.S. DOE Pnictide superconductors
exhibit a rich phase diagram including magnetic, superconducting, and structural order. Studying the ultrafast non-equilibrium dynamics of the competing
orders is an important step to understand the microscopic interplay between the different phases and to identify new phases far away from equilibrium. We
study the non-equilibrium dynamics of superconducting order competing with spin-density wave order after the ultrafast superconducting gap quenching induced
by photo excitation. We present evidence for the build up of a correlated spin-density wave state that forms via Coulomb attraction between photo-excited
quasiparticles in the electron- and hole-like pockets. The state is controllable by adjusting the photo-excitation intensity and shows different behavior in the
under- and over-doped region of the phase diagram.
1 We acknowledge the support from the Army Research office under award W911NF-15-1-0135.
9:00AM A38.00006 Normal and superconducting properties of Codoped BaFe2 As2 and MgB2
thin films after He ion irradiation , LEILA KASAEI, MUSTAFA DEMIR, NERENDRA ACHARYA, Department of Physics, Temple
University, Philadelphia, PA,USA, PUSKAR BHATTARAI, Department of Physics, Temple University, Philadelphia, PA, USA, VIACHESLAV MANICHEV,
Department of Physics and Astronomy, Rutgers University, Piscataway NJ, YESUSA COLLANTES, ERIC HELLSTROM, Applied Superconductivity Center,
Florida State University, Tallahassee, FL, USA, TORGNY GUSTAFSSON, LEONARD C FELDMAN, Department of Physics and Astronomy, Rutgers University,
Piscataway NJ, XIAOXING XI, BRUCE. A. DAVIDSON, Department of Physics, Temple University, Philadelphia, PA,USA We have investigated the normal
and superconducting properties of Co-doped BaFe2 As2 (Ba122) and MgB2 bridges irradiated at room temperature using a 30 kV He+ beam (ZEISS Orion
Plus Helium ion microscope) and doses between 1013 1017 /cm2 . Our results show that the critical temperature of irradiated region reduces to <2K for doses
>3x1014 /cm2 for Ba122 and 1x1016 /cm2 for MgB2 films. All the samples show a consistent increase in the resistivity of irradiated region with the increase
in the beam dose. Furthermore, irradiated Ba122 becomes insulating at high enough dose (6x1016 /cm2 ) while MgB2 remains metallic at all doses used. This
result for Ba122 allows us to fabricate planar SIS Josephson junction in this material; RSJ-like behavior and typical critical voltages Ic Rn of 400 V are seen
at 10 K.
9:12AM A38.00007 Bicollinear Antiferromagnetic Order, Monoclinic Distortion, and Reversed

Resistivity Anisotropy in FeTe as a Result of Spin-Lattice Coupling1 , CHRISTOPHER BISHOP, ADRIANA MOREO,
ELBIO DAGOTTO, University of Tennessee, Knoxville and Oak Ridge National Laboratory The bicollinear antiferromagnetic order experimentally observed
in FeTe is shown to be stabilized by the coupling g12 between monoclinic lattice distortions and the spin-nematic order parameter with B2g symmetry, within
a three-orbital spin-fermion model studied with Monte Carlo techniques [1]. A finite but small value of g12 is required, with a concomitant lattice distortion
compatible with experiments, and a tetragonal-monoclinic transition strongly first order. Remarkably, the bicollinear state found here displays a planar resistivity
with the reversed puzzling anisotropy discovered in transport experiments. Orthorhombic distortions are also incorporated and phase diagrams interpolating
between pnictides and chalcogenides are presented. We conclude that the spin-lattice coupling we introduce is sufficient to explain the challenging properties of
FeTe. [1] C.B Bishop et al., Phys. Rev. Lett. 117, 117201 (2016).
1 National Science Foundation Grant No. DMR-1404375
9:24AM A38.00008 Structural phase transition above the superconducting dome in Co-
substituted BaNi2 As2 1 , SANGJUN LEE, GILBERTO DE LA PENA MUNOZ, STELLA SUN, Univ of Illinois - Urbana, CHRIS ECKBERG,
DANIEL CAMPBELL, TYLER DRYE, HYUNSOO KIM, PETER ZAVALIJ, PHIL PICCOLI, Univ of Maryland-College Park, JEFF LYNN, NIST Gaithersburg,
JOHNPIERRE PAGLIONE, Univ of Maryland-College Park, PETER ABBAMONTE, Univ of Illinois - Urbana BaNi2 As2 is a Ni-pnictide superconductor
(Tc 0.7K) which also shows a first-order tetragonal to triclinic structural phase transition (Ts 135K). With cobalt substitution, resistivity measurements show
that the structural phase transition is suppressed as a dome shaped superconducting phase emerges. Using x-ray reciprocal space mapping, we present a direct
measurement on the structural phase transition of Ba(Ni2x Cox )2As2 (x=0, 0.15, 0.3). In contrast to the undoped (x=0) system, which shows a small
hysteresis, the optimally doped (x=0.15) system with highest Tc 2.5K exhibits a coexistence of tetragonal and triclinic phase over a wide range of temperature
from 75K to 15K. This result implies a strong correlation between the structural instability and superconductivity.
1 XRD measurements were supported by DOE-BES grant DE-FG02-06ER46285.
9:36AM A38.00009 A complete phase diagram of high Tc iron oxypnictide SmFeAsO1-xHx ,

SOSHI IIMURA, HIROSHI OKANISHI, SATORU MATSUISHI, Tokyo Institute of Technology, HARUHIRO HIRAKA, Ibaraki University, TAKASHI HONDA,
KAZUTAKA IKEDA, Institute of Materials Structure Science, THOMAS HANSEN, Institut Laue-Langevin, TOSHIYA OTOMO, Institute of Materials Structure
Science, HIDEO HOSONO, Tokyo Institute of Technology Detailed knowledge of the phase diagram illustrating the superconducting (SC) and magnetic
phases is essential for a deeper understanding of the physics in iron-based superconductors. Recently in the electron-doped LaFeAsO1xHx [1], we found a
two-SC-dome structure in 0.05 x 0.45 and another antiferromagnetism (AFM) with a large moment and unique magnetic structure in over-doped region
x >0.4 [2]. However, due to the lack of the phase diagram of the SmFeAsO1xHx particularly in the over-doped region, the relation between the high-Tc
superconductivity and the magnetism is still unclear. Here, we present a complete phase diagram of SmFeAsO1-xHx with x ranging from 0 to 0.82 revealed
by neutron diffraction and heat capacity measurements. We discovered a new AFM in the over-doped region, and the magnetic structure was incommensurate
and predominantly longitudinal spin density wave. In this talk, we show the x- and temperature-dependence of magnetic and crystal structures in detail. [1] S.
Iimura, et al., Nat. Commun. 3, 943 (2012).
[2] M. Hiraishi et al., Nat. Phys. 10, 300 (2014).
9:48AM A38.00010 Superconductivity and ferromagnetism in RbEu(Fe1x Nix )4 As4 . , YI LIU, YA-BIN
LIU, GUAN-HAN CAO, Zhejiang Univ Hole-doped iron pnictides AEuFe4 As4 (A = Rb, Cs) are ferromagnetic superconductors with bulk superconductivity
at Tc 35 K and Eu-spin ferromagnetism at Tm 15 K. Here, we investigate the hole-compensation effect in RbEu(Fe1x Nix )4 As4 by electron doping
through Ni substitution. We find that Tc decreases monotonically with increasing Ni concentration, and superconductivity vanishes at x 0.1 accompanying
with the revival of spin-density wave. On the other hand, the Eu-spin ferromagnetism is very robust against the Ni doping, and to our surprise, Tm hardly
changes. Consequently, a superconducting magnet, RbEu(Fe0.925 Ni0.075 )4 As4 , in which Tc (5 K) is lower than Tm , is obtained. The electronic phase diagram
is concluded.
10:00AM A38.00011 Magnetic precursor of the pressure-induced superconductivity in Fe-

ladder compound1 , SONGXUE CHI, Quantum Condensed Matter Division, Oak Ridge National Laboratory, YOSHIYA UWATOKO, Institute for
Solid State Physics (ISSP), University of Tokyo, HUIBO CAO, Quantum Condensed Matter Division, Oak Ridge National Laboratory, YASUYUKI HIRATA,
Institute for Solid State Physics, The University of Tokyo, KAZUKI HASHIZUME, TAKUYA AOYAMA, KENYA OHGUSHI, Department of Physics, Graduate
School of Science, Tohoku University The pressure effects on the antiferromagentic orders in iron-based ladder compounds CsFe2 Se3 and BaFe2 S3 have
been studied using neutron diffraction. With identical crystal structure and similar magnetic structures, the two compounds exhibit highly contrasting magnetic
behaviors under moderate external pressures. In CsFe2 Se3 the ladders are brought much closer to each other by pressure, but the stripe-type magnetic order
shows no observable change. In contrast, the stripe order in BaFe2 S3 , undergoes a quantum phase transition where an abrupt increase of Neel temperature
by more than 50% occurs at about 1 GPa, accompanied by a jump in the ordered moment. With its spin structure unchanged, BaFe2 S3 enters an enhanced
magnetic phase that bears the characteristics of an orbital selective Mott phase, which is the true neighbor of superconductivity emerging at higher pressures.
1 Research
at Oak Ridge National Laboratorys HFIR was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S.
Department of Energy.This work was supported by JSPS KAKENHI Grant Number 16H04019.
10:12AM A38.00012 Two-gap superconductivity in Cu0.09 TiSe2 via penetration depth measure-
ments , SOURAV MITRA, Nanyang Tech Univ, GREGORY MACDOUGALL, DALE HARLINGEN, University of Illinois at Urbana-Champaign, ELBERT
CHIA, Nanyang Tech Univ TiSe2 is an example of a transition-metal dichalcogenide, in which Cu intercalation systematically suppresses the charge-density-
wave transition temperature and gives rise to superconductivity. We report magnetic penetration depth measurements of Cu0.09 TiSe2 (from 350 mK to TC =
3 K), using a self-made high sensitivity tunnel-diode-based oscillator setup. Our analysis of the normalized superfluid density data points to a two-gap isotropic
s-wave scenario, with the smaller gap 1 (0) = 1.2kB TC , and the larger gap 2 (0) = 2.0kB TC . Our proposed two-gap scenario is supported by ARPES (that
clearly shows two Fermi sheets for Cux TiSe2 ) and muon spin rotation data.
10:24AM A38.00013 Superconductivity without hole-pocket in electron-doped FeSe: analysis

beyond the Migdal-Eliashberg formalism , HIROSHI KONTANI, YOUICHI YAMAKAWA, Nagoya Univerisity The high-Tc mech-
anism absent of hole-pockets in heavily electron-doped FeSe is one of the key unsolved problems in Fe-based superconductors. To attack this issue, we study
the higher-order many-body effect called the vertex correction (VC) that has been neglected in conventional Migdal-Eliashberg (ME) gap equation. Due to the
VC, the dressed effective Coulomb interaction possesses nontrivial spin and orbital-dependences. In FeSe, we find that (i) the VC not only induces the orbital
fluctuations, but also strongly magnifies the orbital-fluctuation-mediated pairing interaction. In addition, (ii) sizable pairing glue is given by the exchange of the
orbital+spin composite fluctuations. Because of both important beyond-ME effects, which are caused by the interplay between orbital and spin fluctuations,
the anisotropic s++ -wave state in heavily electron-doped FeSe is satisfactorily explained. The proposed hole-pocket-less pairing mechanism would be important
for various Fe-based superconductors.
10:36AM A38.00014 First-principles momentum-dependent local ansatz approach to corre-

lated electron system , YOSHIRO KAKEHASHI, SUMAL CHANDRA, Dept. of Physics and Earth Sciences, University of the Ryukyus In
spite of a great success of the density functional theory (DFT), quantitative description of correlated electron systems has not yet been achieved because of the
difficulty in improvement of exchange-correlation potential. Toward the quantitative description of correlated electrons, we recently proposed the momentum-
dependent local ansatz approach (MLA) based on the wavefunction method [1]. The theory describes exactly the weak Coulomb interaction regime, and goes
beyond the Gutzwiller wavefunction method in both the weak and strong interaction regimes. We present here the first principles version of the MLA, which is
obtained by combining the LDA+U Hamiltonian with the MLA. We demonstrate that the theory describes quantitatively the Hund-rule correlation energies, the
charge fluctuations, the amplitudes of local moments, the momentum distribution functions, as well as the mass enhancement factors in iron-group transition
metals. The DFT does not describe these quantities because it is based on the Hohenberg-Kohn theorem and the Kohn-Sham independent-electron scheme.
[1] Y. Kakehashi et. al., JPSJ 82, 084710 (2013); 85, 064714 (2016).

Session A39 DCMP: Superconductivity: Optical Probes 386 - Ricardo Lobo, ESPCI
8:00AM A39.00001 Wide-band spectroscopic study of in-gap excitations in epitaxial

DyBa2 Cu3 O7 superconducting films , R. D. DAWSON, Max Planck Institute for Solid State Research, D-70569 Stuttgart, Germany,
B. REBER, Max PlanckUBC Centre for Quantum Materials, G. CHRISTIANI, G. LOGVENOV, B. KEIMER, A. V. BORIS, Max Planck Institute for Solid
State Research, D-70569 Stuttgart, Germany Investigations of the electronic ground state properties of copper oxide high-temperature superconductors have
revealed a complex array of competing forms of order across the phase diagram, suggesting the existence of dipole-active excitations at low energies and across
a wide range of doping levels. 1 These excitations are expected to manifest even at frequencies below 2; however, due to strong optical response of the
superconducting condensate below Tc , signatures of in-gap excitations can be masked and their direct measurement is challenging. Here, we have applied
three complementary phase-sensitive techniques of submillimeter interferometry using backward wave oscillator sources, high-resolution time domain terahertz
spectroscopy utilizing the asynchronous optical sampling technique at 1GHz repetition rate, and synchrotron-based far-infrared ellipsometry to sensitively probe
the in-gap states of DyBa2 Cu3 O7 epitaxial films grown by atomic-layer-by-layer oxide MBE. By combining the measured data we have obtained the continuous
complex dielectric function in the spectral range of 0.5meV to 0.5eV and have observed its evolution as a function of temperature between 7K and 300K.
1 B. Keimer, et al. Nature 518 (2015) 179.

8:12AM A39.00002 Optical spectroscopy of La2x Bax CuO4 single crystals: influence of stripe
order , L-Y. YAN, D.B. TANNER, University of Florida, GENDA GU, Brookhaven National Laboratory The ab-plane and c-axis reflectance spectra of ten
La2x Bax CuO4 single crystals, with x ranging from undoped to optimally doped, have been measured over a wide frequency range and at temperatures from
10 to 300 K. The influence of stripe order around x = 0.125 appears in the spectra below T = 50 K, observed both as a reduction in the free-carrier (normal
state) and superfluid (superconducting state) density and by the appearance of a relatively narrow conductivity band near 25 meV. The superfluid density is
estimated from the real part of the dielectric function and the f -sum rule. The c-axis spectra are those of an insulator or very bad metal, with very little doping
or temperature dependence. The Josephson plasma edge is not observed in any of these spectra.
8:24AM A39.00003 Infrared optical studies of symmetry breaking in cuprate superconductors

over a wide doping range1 , ALOK MUKHERJEE, JUNGRYEOL SEO, MUMTAZ MURAT ARIK, JOHN CERNE, State Univ of NY - Buffalo,
HAO ZHANG, CHAO ZHANG, JOHN Y.T. WEI, University of Toronto, N.P. ARMITAGE, Johns Hopkins University, T. KIRZHNER, G. KOREN, Israel Institute
of Technology We explore broken symmetry states in high-temperature cuprate superconductors (HTS) using mid-infrared (MIR) polarization sensitive
measurements. We measure the complex MIR Faraday angle at zero magnetic field, as a function of temperature (10 -300 K), energy (0.1- 0.4 eV) and
sample orientation with respect to the incident linear polarization. The measurements are performed on a series of HTS thin films with various doping levels,
grown epitaxially by pulsed laser-ablated deposition. The Faraday rotation signal is strongest in underdoped films, depending on both temperature and sample
orientation, which suggests that there is linear symmetry breaking in the pseudogap region.
1 This work supported by NSF- DMR1410599, NSERC, CFI-OIT and the Canadian Institute for Advanced Research
8:36AM A39.00004 An inclusive view of the pseudogap in high-temperature superconductors1

, JAMES STOREY, Victoria University of Wellington A longstanding dispute in cuprate high-temperature superconductors concerns the origin of an energy
gap, known as the pseudogap, which persists high above the superconducting transition temperature (Tc ). Does it represent precursor superconductivity, or some
other non-superconducting order? The answer is yes to both. By modelling a range of thermodynamic, transport and spectroscopic data I will demonstrate how
these two scenarios explain different aspects of the unusual temperature and field dependences that have stubbornly defied explanation in terms of conventional
mean-field theories. This implies that the phase diagram of the high-Tc cuprates is actually a blend of the two leading proposals, and that the two opposing
sides of this dispute are each partially correct.
1 Supported by the Marsden Fund Council from Government funding, administered by the Royal Society of New Zealand
8:48AM A39.00005 Superconductor-insulator transition in a stripe-ordered cuprate1 , JOHN TRAN-

QUADA, Brookhaven Natl Lab, C. HOMES, G.D. GU, Q. LI, BNL, M. HUECKER, Weizmann Inst We reconsider the case of La2x Bax CuO4 with x = 1/8,
where spin-stripe order and 2D superconducting correlations develop simultaneously at 40 K. The thermal evolution of the in-plane optical reflectivity suggests
the development of a Josephson plasma resonance (JPR) between charge stripes, by analogy with the JPR seen in c-axis reflectivity in the superconducting
state of Josephson-coupled CuO2 planes. At low-temperature, when the superconductivity is suppressed by a magnetic field, the resistivity exhibits insulating
character. We interpret this as suppression of the Josephson coupling between pair correlations in neighboring charge stripes, with single-particle transport
suppressed by the surviving spin-stripe order. To obtain direct evidence that the high-field insulator involves hole pairs localized to 1D stripes will require further
experiments.
1 Work at BNL supported by Office of Basic Energy Sciences, US DOE, under Contract No. DE-SC0012704.
9:00AM A39.00006 An infrared view of superconductivity in the iron-based materials1 , ZHEN

XING, M. M. QAZILBASH, Department of Physics, College of William and Mary, SHANTA SAHA, J. PAGLIONE, Center for Nanophysics and Advanced
Materials, Department of Physics, University of Maryland, College Park Appropriate chemical doping in the 122 iron arsenides (AFe2 As2 ) usually leads
to suppression of the antiferromagnetic order. However, bulk superconductivity does not always occur upon suppression of the antiferromagnetism. In this
work we study why some iron-based materials are superconducting while others are not. We have performed cryogenic optical spectroscopy measurements on
single crystals of superconducting BaFe1.9 Pt0.1 As2 and non-superconducting, rare-earth-doped CaFe2 As2 . The ab-plane dielectric functions have been obtained
and compared to one another to gain insight into the conditions necessary for superconductivity in these materials. We also compare the dielectric functions
of a number of superconducting and non-superconducting iron-based materials from the published literature. We shall discuss our findings in light of the
electrodynamics formulation of the BCS theory of superconductivity.
1 This work was supported by NASA / Virginia Space Grant Consortium.
9:12AM A39.00007 Complex optical properties of BaFe2 As2 1 , C. C. HOMES, Y. M. DAI, Brookhaven National
Laboratory, Upton, New York, A. AKRAP, Universite de Geneve, CH-1211 Geneve 4, Switzerland, S. L. BUDKO, P. C. CANFIELD, Ames Laboratory, Ames,
Iowa The complex optical properties of BaFe2 As2 , the parent material for numerous iron-based superconductors, have been examined over a wide frequency
range above and below the structural and magnetic transition at TN ' 140 K. The minimal description of this multiband material requires the use of the
two-Drude model, revealing a strong, broad component, and a weaker, much narrower component. Above TN both components display a weak temperature
dependence; however, at TN both scattering rates decrease dramatically. Below TN the broad component shows little temperature dependence, while for the
narrow component 1/ ' 30 3 cm1 for T ' TN 5 K. The transition results in a reconstruction of the Fermi surface, revealing Dirac-like cones in the
electronic dispersion2 . Dirac and Weyl materials display very small scattering rates at low temperature; we speculate that the collapse of 1/ in the coherent
component is a consequence of these non-parabolic bands.
1 Supported by the Department of Energy under Contract Nos. AC02-07CH11358 and DE-SC0012704
2 Z. P. Yin et al., Nat. Phys. 7, 294 (2011)
9:24AM A39.00008 Magnesium diboride coated bulk niobium: a new approach to higher
acceleration gradient , LEONARDO CIVALE, Los Alamos National Laboratory, TENG TAN, M WOLAK, XIAOXING XI, Department of Physics,
Temple University, TSUYOSHI TAJIMA, Los Alamos National Laboratory Bulk niobium Superconducting Radio-Frequency cavities are a leading accelerator
technology. Their performance is limited by the cavity loss and maximum acceleration gradient, which are negatively affected by vortex penetration into the
superconductor when the peak magnetic field at the cavity wall surface exceeds the vortex penetration field (Hvp ). It has been proposed that coating the inner
wall of an SRF cavity with superconducting thin films increases Hvp . In this work, we utilized Nb ellipsoids to simulate an inverse SRF cavity and investigate
the effect of coating it with magnesium diboride layer on the vortex penetration field. A significant enhancement of Hvp was observed. At 2.8 K, Hvp increased
from 2100 Oe for an uncoated Nb ellipsoid to 2700 Oe for a Nb ellipsoid coated with 200 nm thick MgB2 thin film. This finding creates a new route towards
achieving higher acceleration gradient in SRF cavity accelerator beyond the theoretical limit of bulk Nb.
9:36AM A39.00009 Phonons and the isotope effect in pyrochlore superconductor Cd2 Re2 O7 1
, MAUREEN REEDYK, MOJTABA HAJIALAMDARI, Brock University, REINHARD KREMER, Max Planck Institute for Solid State Research, FEREIDOON
RAZAVI, Brock University Cd2 Re2 O7 is a pyrochlore superconductor with a transition temperature near 2 K. The results of Raman scattering and far-infrared
reflectance measurements will be presented. The temperature dependence of phonons has been investigated above and below TC via IR spectroscopy and as
a function of Oxygen (16 O and 18 O) and Cadmium (112 Cd and 116 Cd) isotope substitution in the normal state via Raman scattering. The shift in phonon
frequency upon isotope substitution will be compared with measurements of the isotope effect on the superconducting transition temperature. The dominant
presence of lattice vibrational modes in the optical spectra suggests that electron-phonon interaction plays an important role in the normal and superconducting
state properties.
1 Financial support provided by NSERC Discovery Grant program
9:48AM A39.00010 Raman scattering and the role of magnetic frustration in competing iron
chalcogenide spin orders1 , HARRISON RUIZ, Stanford University Department of Physics, YAO WANG, Stanford University Department of
Applied Physics, BRIAN MORITZ, THOMAS DEVEREAUX, Stanford Institute for Material and Energy Sciences Understanding the competition between
different magnetic orders in the iron chalcogenides is crucial to unraveling the nature of leading instabilities in Fe-based superconductors. Previous studies have
suggested that the magnetic properties can be well captured by an extended S = 1 Heisenberg model. Using exact diagonalization, we map a phase diagram
reflecting dominant magnetic orders and correlate this information with the temperature dependence of calculated Raman and spin response functions in the
vicinity of phase boundaries. This behavior is reminiscent of recent experimental measurents on these materials and provides new perspectives on the role of
frustration in iron chalcogenides.
1 Stanford Institute for Materials and Energy Sciences, NERSC
10:00AM A39.00011 Imaging Gap Nodal Structure of Unconventional Superconductors

through the Anisotropic Nonlinear Meissner Effect1 , SEOKJIN BAE, Univ of Maryland-College Park, YUEWEN TAN,
Washington Univ in St. Louis, ALEXANDER ZHURAVEL, Verkin Institute for Low Temperature Physics, STEVEN ANLAGE, Univ of Maryland-College Park
We present a new measurement method which can be used to image gap nodal structure of superconductors whose pairing symmetry is unknown. This method
utilizes photoresponse from a microwave resonance of the superconducting sample perturbed by a scanned laser spot. For an epitaxial thin film or single crystal
sample, the anisotropy of this photoresponse is directly related to that of the gap function via the non-linear Meissner coefficient, so the gap nodal directions
can be inferred from the photoresponse image. Also, this method is able to simultaneously measure the change in penetration depth, whose low temperature
behavior gives an important clue for gap structure. By combining results for gap symmetry from photoresponse, and low temperature behavior of penetration
depth, the presented method can make a more conclusive judgement on gap nodal structure and hence pairing symmetry. The data taken from an example
unconventional superconductors will be presented and discussed.
10:12AM A39.00012 Ultrafast dynamics in the presence of antiferromagnetic correlations in

electron-doped cuprate La2x Cex CuO4 , INNA VISHIK, Univ of California - Davis, FAHAD MAHMOOD , Johns Hopkins University,
ZHANYBEK ALPICHSHEV, Massachusetts Institute of Technology, J. S. HIGGINS, R. L. GREENE, University of Maryland, College Park, NUH GEDIK,
Massachusetts Institute of Technology We used femtosecond optical pump-probe spectroscopy to study the photoinduced change in reflectivity of thin films
of the electron-doped cuprate La2x Cex CuO4 (LCCO) with dopings of x=0.08 (underdoped) and x=0.11 (optimally doped). Above Tc , we observe fluence-
dependent relaxation rates which onset at a similar temperature that transport measurements first see signatures of antiferromagnetic correlations. Upon
suppressing superconductivity with a magnetic field, it is found that the fluence and temperature dependence of relaxation rates is consistent with bimolecular
recombination of electrons and holes across a gap (2AF ) originating from antiferromagnetic correlations which comprise the pseudogap in electron-doped
cuprates. This can be used to learn about coupling between electrons and high-energy ( > 2AF ) excitations in these compounds and set limits on the
timescales on which antiferromagnetic correlations are static.
10:24AM A39.00013 Optical Conductivity From Pair Density Waves1 , ZHEHAO DAI, PATRICK LEE,
Massachusetts Inst of Tech-MIT We present a theory of optical conductivity in systems with finite-momentum Cooper pairs. In contrast to the BCS pairing
where AC conductivity is purely imaginary in the clean limit, there is nonzero AC absorption across the superconducting gap for finite-momentum pairing if
we break the Galilean symmetry explicitly in the electronic Hamiltonian. Vertex correction is crucial for maintaining the gauge invariance in the mean-field
formalism and dramatically changes the optical conductivity in the direction of the pairing momentum. We carried out a self-consistent calculation and gave
an explicit formula for optical conductivity in a simple case. This result applies to the Fulde-Ferrell-Larkin-Ovchinnikov state and candidates with pair density
waves proposed for High-Tc cuprates. It may help detect PDW and determine the pairing gap as well as the direction of the pairing momentum in experiments.
1 PAL acknowledges support by NSF under DMR-1522575.
10:36AM A39.00014 Driven polarons and bipolarons , PAVEL KORNILOVICH, HP Inc. & Oregon State University
Small lattice polarons and bipolarons driven by strong external electric fields are considered. The time-dependent Schroedinger equation is integrated directly
in time domain. The field agitates the ions both directly and through modulation of electron density. It is found that when the field is in resonance with the ion
frequency, the (bi)polaron is liberated from its self-induced trap and the tunneling frequency increases exponentially. This implies a dramatic decrease of the
apparent (bi)polaron mass compared to the undriven case. This effect offers an explanation for dynamic stabilization of superconductivity at high temperatures
recently observed in layered cuprates.

Session A40 FHP: The Physicist and the Philosopher: Einstein, Bergson, and the Debate That
Changed Our Understanding of Time 387 - Joseph D. Martin, Consortium for History of Science, Technology and
Medicine
8:00AM A40.00001 Einstein and Time in Physics and Philosophy , JIMENA CANALES, University of Illinois
at Urbana-Champaign Current debates about time have left a hole at the heart of physics (Scientific American, Sept 2002). The main problem with
contemporary explanations is usually traced to Einsteins theory of relativity, to the notion of a block universe, and to his famous claim that the distinction
between the past, present and future is only a stubbornly persistent illusion. While some scientist have tried to incorporate elements of our experience of time
into our explanations of the universe, others continue to claim that our sense of time is simply illusory. Can these debates be solved by science alone or are they
inescapably philosophical, historical and cultural? My talk will explore the origins of this persistent quandary by focusing on the relation of physics to philosophy,
history and the humanities. Can we solve the problem of time without engaging in Science Wars?
8:36AM A40.00002 Bergson vs. Einstein: is there really a philosophers time?. , JEAN BRICMONT1 ,
UCLouvain I will show that in his controversy with Einstein, Bergson did not really understand Einsteins theory of relativity and that the controversy between
the physicist and the philosopher was based on a mistake by the latter. I will also discuses how that mistake was repeated by other philosophers and thinkers
till the present day.
1 Belgium
9:12AM A40.00003 About Time. Physics, Philosophy and the Battle Between Albert Einstein
and Henri Bergson , ADAM FRANK, University of Rochester The historical relationship between physics and philosophy has had many famous
high and low points. The two function best when both can challenge and support each other. In this talk I explore the famous debate between Albert Einstein
and Henri Bergson over the nature of time. While history rightly judged Einstein to have won the debate in terms of relativity, there were deeper aspects of
Bergsons critique that remain unappreciated. We will explore the different ways philosophy approaches the issue of time. In particular, we will look at the
Continental Schools, such as Phenomenology, which brings a unique perspective to the debate lying outside the traditional approach of physicists. From this
perspective questions related to the act of being an observer, its essential subjective nature and the proper context of physics can be explored.
9:48AM A40.00004 Intuition and Life: Bergson in a Scientific World , RUSSELL FORD, Elmhurst College
Canales remarkable and rich book, The Physicist and the Philosopher, makes clear that despite the apparent victory of Einstein over Bergson and so of physics
over philosophy in the wake of their 1922 meeting, the late twentieth century (and the early twenty-first) exhibits a diverse array of appreciative re-appraisals
of Bergsons work. This presentation will attempt to make clear not only Bergsons own objections to Einsteins theory objections which, as Canales notes, all
of the parties eventually agreed did not rest on a mere misunderstanding of the theory but also the contemporary importance of those objections. Of what
use can Bergsons philosophy be for us, now?
10:24AM A40.00005 Einsteins Phobia of Philosophy , ALBERTO MARTINEZ1 , University of Texas at Austin The
famous philosopher Henri Bergson criticized Einsteins special theory of relativity by imagining giants, microbes, two-dimensional beings, and a supreme
consciousness. He argued that Einstein had arbitrarily made a sharp distinction between local and distant events and that Einstein confused time itself with
mere clock measurements. I will discuss why Einstein dodged Bergsons pushy efforts to inject more subjectivity into relativity theory by explaining how Einstein,
as a lonely young man, developed his critical views on philosophy.
1 Thistalk is part of the invited FHP session on The Physicist and the Philosopher: Einstein, Bergson and the Debate that Changed Our Understanding
of Time

Session A41 DCMP: Mainly Photoemission in High Tc Cuprates 388 - Herbert Fotso, SUNY, Albany
8:00AM A41.00001 The electronic structure of Bi2 Sr2 CaCu2 Oy in the presence of a super-
current: Flux-flow, Doppler shift and quasiparticle pockets. , AMIT KANIGEL, MUNTASER NAAMNEH, Physics
department - Technion, J.C. CAMPUZANO, Physics department - UIC There are several ways to turn a superconductor into a normal conductor: increase
the temperature, apply a high magnetic field, or run a large current. High-Tc cuprate superconductors are unusual in the sense that experiments suggest
that destroying superconductivity by heating the sample to temperatures above Tc or by applying a high magnetic field result in different normal states.
Spectroscopic probes show that above Tc, in the pseudogap regime, the Fermi surface is partly gapped and there are no well-defined quasiparticles. Transport
measurements, on the contrary, reveal quantum oscillations in high magnetic fields and at low temperatures, suggesting a more usual Fermi liquid state.
Studying the electronic structure while suppressing superconductivity by using current, will hopefully shed new light on this problem. We performed angle-
resolved photoemission experiments in thin films of Bi2 Sr2 CaCu2 Oy while running high-density current through the samples. Clear evidence was found for
non-uniform flux flow, leaving most of the sample volume free of mobile vortices and dissipation. The super-current changes the electronic spectrum, creating
quasiparticle and quasihole pockets. The size of these pockets as a function of the current is found to be doping dependent; it depends both on the superfluid
stiffness and on the strength of interactions.
8:12AM A41.00002 The overdoped region of the high Tc superconducting Bi2212 revisited1 ,
N. ZAKI, H-B. YANG, J. D. RAMEAU, P.D. JOHNSON, Brookhaven National Laboratory, H. CLAUS, D.G. HINKS, Argonne National Laboratory High-
resolution angle-resolved photoemission (ARPES) is used to probe the temperature dependence of the gaps observed in the antinodal region of the Fermi surface
(FS) in overdoped Bi2212. In particular we study samples with doping levels greater than 0.19, the latter having previously been determined to be the doping
level associated with a Fermi surface reconstruction.[1-3] Careful simulation of the measured ARPES spectra indicates that any gap observed in this region of
the FS at these doping levels is a reflection of the range of superconducting gaps associated with inhomogeneities observed in STM studies of the same systems.
With this observation we are able to reexamine the phase diagram associated with the Bi2212 system and discuss the origin of the pseudogap associated with
the underdoped region. [1] Yang et al., Phys. Rev. Lett. 107, 047003 (2011) [2] Fujita et al., Science 344, 612 (2014) [3] Badoux et al., Nature 531, 7593
(2016)
1 Thiswork is supported in part by the Center for Emergent Superconductivity (CES), an EFRC funded by the U.S. DOE. The work is also supported
in part by the U.S. DOE under Contract No. DE-AC02- 98CH10886 at BNL and Contract No. DE-AC02-06CH11357 at ANL.
8:24AM A41.00003 Temperature- and momentum-dependent self-energies of cuprate super-
conductors from ARPES , HAOXIANG LI, XIAOQING ZHOU, STEPHEN PARHAM, THEODORE J. REBER, Department of Physics, University
of Colorado at Boulder, Boulder, CO 80309, USA, JINSHENG WEN, ZHIJUN XU, Brookhaven National Lab, Upton, New York 11973, USA, GERALD ARNOLD,
Department of Physics, University of Colorado at Boulder, Boulder, CO 80309, USA, GENDA GU, Brookhaven National Lab, Upton, New York 11973, USA,
HELMUTH BERGER, Dpartment de Physique, Ecole Polytechnique Fdrale de Lausanne, CH-1015 Lausanne, Switzerland, DANIEL S. DESSAU, Department
of Physics, University of Colorado at Boulder, Boulder, CO 80309, USA Electronic correlations, described by the self-energy effects, are understood to be
the driving force for a great variety of the most exotic physics of modern materials, with these effects perhaps no more important than in the cuprate high
temperature superconductors. Here, we use the latest ARPES data and analysis techniques to study how the self-energy effects of Bi2 Sr2 CaCu2 O8+ vary
with momentum, temperature, and doping level, giving rich new information about the electronic interactions that drive the strange-metal normal state and the
superconducting state of the cuprates.
8:36AM A41.00004 Momentum-Resolved Thermodynamic: Key Effects of Self-Energies on

the Entropy in Underdoped Cuprate Superconductors , XIAOQING ZHOU, HAOXIANG LI, STEPHEN PARHAM, JUSTIN
WAUGH, TOM NUMMY, JUSTIN GRIFFITH, Univ of Colorado - Boulder, JAMES SCHNEELOCH, RUIDAN ZHONG, GENDA GU, Brookhaven National
Lab, GERALD ARNOLD, Univ of Colorado - Boulder, HELMUTH BERGER, Department de Physique, Ecole Polytechnique F ed erale de Lausanne, DANIEL
DESSAU, Univ of Colorado - Boulder, BERGER GROUP TEAM, GU GROUP TEAM, DESSAU GROUP TEAM We demonstrate that the distribution
of electronic entropy over momentum and energy space can be directly probed using Angle Resolved Photoemission Spectroscopy (ARPES). On slightly
underdoped Bi2 Sr2 CaCu2 O8+ , we investigated their detailed entropy evolutions as a function of momentum and temperature. We found our momentum
resolved entropy to be qualitatively consistent with the bulk measurements, establishing ARPES as an alternative and complementary probe of thermodynamic
properties to conventional methods. Furthermore, we reduce the entropy into temperature dependent density of states, and revisit the concepts of pseudogap
and superconducting phase from a thermodynamic point-of-view. We conclude that the dynamics of self-energy is more relevant than the evolution of gaps in
governing thermodynamic properties of cuprates.
8:48AM A41.00005 Intertwined evolution of superconductivity and pseudogap in the presence

of strong mode coupling , YU HE, Stanford Univ, MAKOTO HASHIMOTO, SLAC National Laboratory, DONGJOON SONG, AIST, Tsukuba,
Japan, SUDI CHEN, Stanford University, JUNFENG HE, SIMES, SLAC National Laboratory, DONGHUI LU, SSRL, SLAC National Laboratory, HIROSHI
EISAKI, AIST, Tsukuba, Japan, ZHI-XUN SHEN, Stanford University A commonly perceived salient feature of the otherwise extremely complex electronic
phase diagram in cuprate high temperature (Tc ) superconductors is the appearance of relatively simple superconductivity in the deeply overdoped regime.
In a recent measurement of superfluid density only a small fraction of carriers are found to participate in the superconductivity in this region, violating a
simple fermionic description. Here we report systematic angle-resolved photoemission spectroscopy (ARPES) study that provides a complementary fermionic
perspective. Increasing the doping through a narrow range in the overdoped regime, the single particle spectrum divorces itself from a pseudogap-infected
uncanonical behavior, characterized by a large gap-Tc ratio and non-BCS temperature dependence, to the canonical d-wave BCS superconducting gap over
the entire Fermi surface. Accompanying this evolution, an electron-phonon coupling (EPC) feature, modified by the pseudogap, also abruptly disappears in an
equally narrow doping range, suggesting its potential role as the superconductivity enhancer near the optimal Tc . A combined perspective of the complementary
bosonic and fermionic picture is needed to fully describe the phase diagram.
9:00AM A41.00006 Laser-ARPES Study on Electron Scattering in Overdoped Bi2201 Super-

conductor , YING DING, LIN ZHAO, LI YU, CHENG HU, XUAN SUN, JING LIU, PING AI, GUODONG LIU, Beijing National Laboratory for Condensed
Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China, CHUANGTIAN CHEN, ZUYAN XU, Technical Institute of Physics
and Chemistry, Chinese Academy of Sciences, Beijing 100190, China, XINGJIANG ZHOU, Beijing National Laboratory for Condensed Matter Physics, Institute
of Physics, Chinese Academy of Sciences, Beijing 100190, China , INSTITUTE OF PHYSICS, CHINESE ACADEMY OF SCIENCES COLLABORATION, TECH-
NICAL INSTITUTE OF PHYSICS AND CHEMISTRY, CHINESE ACADEMY OF SCIENCES, BEIJING 100190, CHINA COLLABORATION We will present
our high resolution angle-resolved photoemission (ARPES) measurements on heavily overdoped Bi2 Sr2 CuO6 superconductors. With substitution of lead (Pb)
and high oxygen pressure annealing, overdoped and heavily overdoped Pb-doped Bi2 Sr2 CuO6+ (Pb-Bi2201) single crystals have been prepared. Laser-based
ARPES measurements with high energy and momentum resolutions have been carried out to study the electron scattering rate as a function of momentum and
temperature for Pb-Bi2201 with different doping levels. The implication of these results on understanding the anomalous normal state properties of the high
temperature cuprate superconductors will be discussed.
9:12AM A41.00007 Standing-wave photoemission study of the high-Tc superconductor

Bi2Sr2CaCu2O8+d , CHENG-TAI KUO, SHIH-CHIEH LIN, GIUSEPPINA CONTI, SHU-TING PI, UC Davis, LUCA MORESCHINI, AARON
BOSTWICK, JULIA MEYER-ILSE, ERIC GULLIKSON, Advanced Light Source, JEFFREY KORTRIGHT, Lawrence Berkeley National Laboratory, TIEN-LIN
LEE, Diamond Light Source, SLAVOMIR NEMSAK, Peter Gruenberg Institute, ANDRES F. SANTANDER-SYRO, Universit Paris-Sud, IVAN A. VARTANIANTS,
Deutsches Elektronen-Synchrotron, WARREN PICKETT, CHARLES S. FADLEY, UC Davis It is believed that the key element of superconductivity in the
high-Tc cuprates is the electron- or hole- doping of the CuO2 planes within their layered structures with large c-axis lattice parameters. An important challenge
remaining is the unambiguous differentiation of the electronic structure of these CuO2 layers and those of the intermediate layers. Conventional angle-resolved
photoemission spectroscopy (ARPES) with energies of 6 to 150 eV has provided much information, but collects photoelectrons from only the topmost surface
layers rather than the full unit cell for the typical cuprate Bi2Sr2CaCu2O8+d (Bi-2212) Here we present a soft x-ray standing-wave photoemission study of
Bi-2212, providing depth resolution of the different atomic planes (CuO2, Ca, SrO, and BiO). Rocking curves of core-level and valence spectra were used to
derive layer-resolved densities of states (DOSs) within Bi-2212. DFT calculations incorporating the Bi-2212 supermodulation structures are compared to the
layer-specific DOSs. Our work thus supplies new insights into the electronic structure of the cuprates.
9:24AM A41.00008 Determining the depth distribution of RIXS excitations through standing-
wave excitation , S. C. LIN, C.-T KUO, UC, Davis, G. GHIRINGHELLI, Y. Y. PING, Lab. Politecnico di Milano, G. DE LUCA, D. DI CASTRO,
Lab. CNR-SPIN, N. BROOKES, ESRF, M. HUIJBEN, Lab. University of Twente, L. MORESCHINI, A. BOSTWICK, J. KORTRIGHT, J. MEYER-ILSE, E.
GULLIKSON, LBNL, A. TALEB-IBRAHIMI, J. RAULT, Soleil synchrotron, S.-H. YANG, IBM Korea, L. BRAICOVICH, Lab. Politecnico di Milano, C. FADLEY,
UC, Davis The interface properties of oxide heterostructures exhibit novel physical effects that are due to the coupling of the charge, spin and orbital states.
Resonant inelastic x-ray scattering (RIXS) is a powerful technique for studying in an element- and orbital specific way for charge transfer, d-d, magnetic, and other
excitations, but it lacks depth resolution. Here we combine soft x-ray RIXS at the Cu L3 resonance with SW excitation to provide depth resolution and interface
sensitivity, with first application to superconductor/half-metallic ferromagnetic multilayers of (La1.85 Sr0.15 CuO4 )n /(La0.66 Sr0.33 MnO3 )m (LSCO/LSMO). The
standing wave was swept along the direction normal to the sample surface by varying the incidence angle around the multilayer Bragg angle, producing rocking
curves (RCs) of the intensities of individual excitations. The RCs of RIXS excitations are significantly different for samples grown on SrO- and TiO2 - terminated
SrTiO3 , indicating different depth distributions. For the dd excitations of the TiO2 -terminated sample, the z2 orbital excitations arise from the interface, while
the xy and xz/yz orbital excitations arise from the bulk region of the LSCO layer.
9:36AM A41.00009 Laser-ARPES Study on Superconducting gap, Pseudogap and Quasipar-
ticle scattering rate of Bi2201 Superconductors , XUAN SUN, CHENG HU, YING DING, YINGYING PENG, LI YU, LIN ZHAO,
GUODONG LIU, Chinese Academy of Sciences (CAS), CHUANGTIAN CHEN, ZUYAN XU, Technical Institute of Physics and Chemistry, XINGJIANG ZHOU,
Chinese Academy of Sciences (CAS), ZHOU TEAM, CHEN COLLABORATION The nature of the anomalou normal state properties has been a long-standing
puzzle in high temperature cuprate superconductors. Here we will present our laser-based angle-resolved photoemission spectroscopy (ARPES) results on under-
doped and optimallydoped Bi2(Sr,La)2CuO6 Bi2201) superconductor. Taking advantage of the high resolution of Laser-ARPES, we have carried out systematic
investigation on the superconducting gap, pseudogap, and scattering rate as a function of momentum and temperature for La-Bi2201 for Bi2201 samples with
different doping levels. The implications of these results on the understanding of the normalstate will be discussed
9:48AM A41.00010 Competing electronic orders within a multi-band reconstructed Fermi

surface in the layered cuprate superconductor Pr2 CuO4 , NICHOLAS BREZNAY, IAN HAYES, SYLVIA LEWIN, ALEX
FRANO, TONI HELM, JAMES ANALYTIS, University of California, Berkeley, YOSHIHARU KROCKENBERGER, HIDEKI YAMAMOTO, NTT Basic Research
Labs, ZENGWEI ZHU, KIMBERLY MODIC, ROSS MCDONALD, Los Alamos National Lab The reconciliation of quantum oscillation, ARPES, and resonant
x-ray scattering experiments provides a unique opportunity to understand competing electronic orders in the cuprates. In particular, the Fermi surface (FS)
evolution with carrier doping, and the relevance of competing electronic orders (such as charge order), remain topics of active debate. In T structure, electron-
doped compounds such as Pr2 CuO4 , recent quantum oscillation measurements show evidence for a reconstructed FS near maximal Tc . However, discrepancies
with ARPES measurements and the (, ) reconstruction scenario - such as the absence of an electron pocket - still remain. In this talk I will describe recent
high-field transport and resonant x-ray scattering studies on superconducting Pr2 CuO4 . We find evidence for weak, nearly temperature-independent charge
order, along with a high-field Hall effect that indicates a reconstructed, multi-band Fermi surface. This developing picture illustrates a crucial link between
non-superconducting electronic orders in the electron-doped cuprates.
10:00AM A41.00011 Polaron-plasmon Superconductivity in Strontium Titanate , ALEXANDER EDEL-

MAN, PETER LITTLEWOOD, Univ of Chicago Strontium titanate is a bulk insulator that becomes superconducting at remarkably low carrier densities.
Even more enigmatic properties become apparent at the strontium titanate/lanthanum aluminate (STO/LAO) interface and it is important to disentangle the
effects of reduced dimensionality from the poorly-understood pairing mechanism. Recent experiments measuring the surface photoemission spectrum1 and
bulk tunneling spectrum2 have found a cross-over, as a function of carrier density, from a polaronic regime with substantial spectral weight associated with
strongly coupled phonons, to a more conventional weakly coupled Fermi liquid. Interestingly, it is only the polaronic state that becomes superconducting at low
temperatures, although the properties of the superconducting phase itself appear entirely conventional. We interpret these results in a simple analytical model
that extends an Engelsberg-Schrieffer theory of electrons coupled to a single longitudinal optic phonon mode to include the response of the electron liquid, and
in particular phonon-plasmon hybridization. We perform a Migdal-Eliashberg calculation within our model to obtain this materials unusual superconducting
phase diagram.
1 Z. Wang et al, Nat. Mater. (2016)

2 G. Swartz et al, arXiv:1608.05621
10:12AM A41.00012 A ferroelectric quantum phase transition inside a superconducting dome

, WILLEM RISCHAU, ESPCI Paris, XIAO LIN, ESPCI Paris & Universitt zu Kln, CHRISTOPH P. GRAMS, DENNIS FINCK, STEFFEN HARMS, JOHANNES
ENGELMAYER, THOMAS LORENZ, Universitt zu Kln, YANN GALLAIS, Universit Paris Didrot, BENOT FAUQU, ESPCI Paris, JOACHIM HEMBERGER,
Universitt zu Kln, KAMRAN BEHNIA, ESPCI Paris SrTiO3 , a quantum paraelectric, becomes a metal with a superconducting instability after removal of an
extremely small number of oxygen atoms. It turns into a ferroelectric upon substitution of a tiny fraction of strontium atoms with calcium. The exceptionally
dilute superconductor and ferroelectric are both percolative orders, which may be accidental neighbors or intimately connected, as in the picture of quantum
critical ferroelectricity. We find that in Sr1x Cax TiO3 (0.002 < x < 0.009, < 0.001) the ferroelectric order coexists with dilute metallicity and its
superconducting instability in a finite window of doping. At a critical carrier density, which scales with the Ca content, a quantum phase transition destroys
the ferroelectric order. We detect an upturn in the normal-state scattering and a significant modification of the superconducting dome in the vicinity of this
quantum phase transition. The enhancement of the superconducting transition temperature with calcium substitution documents the role played by ferroelectric
vicinity in the precocious emergence of superconductivity in this system, restricting possible theoretical scenarios for pairing.
10:24AM A41.00013 Polaronic behavior in a weak-coupling superconductor , ADRIAN SWARTZ, HISASHI

INOUE, TYLER MERZ, Stanford University, YASUYUKI HIKITA, SLAC National Accelerator Laboratory, SRINIVAS RAGHU, Stanford University, TOM DEV-
EREAUX, SLAC National Accelerator Laboratory, STEVEN JOHNSTON, University of Tennessee, HAROLD HWANG, Stanford University Superconductivity
in the dilute semiconductor SrTiO3 has remained an open question for more than 50 years. The extremely low carrier densities at which superconductivity occurs
suggests an unconventional origin of superconductivity beyond the adiabatic limit in which the Bardeen-Cooper-Schrieffer (BCS) and Migdal-Eliashberg theories
are based. Using a newly developed method for engineering band alignments at oxide interfaces, we have measured the doping evolution of the dimensionless
e-ph coupling strength () and superconducting gap in Nb-doped SrTiO3 by high resolution tunneling spectroscopy. In the normal state, we observe density
of states replicas remarkably similar to observations from photoemission experiments. The observation of multi-phonon processes indicates strong polaronic
coupling ( 1) to the highest energy longitudinal optical phonon mode. Surprisingly, when cooled below the superconducting transition temperature, we
observe a single superconducting gap corresponding to weak-coupling BCS theory, indicating an order of magnitude smaller pairing strength (BCS 0.1).
These results indicate that SrTiO3 occupies a highly unusual regime of polaronic superconductivity, ideal for probing anti-adiabatic superconductivity.
10:36AM A41.00014 Electronic structure of Tl2201 cuprate superconductor reveal by ARPES

, HAFIZ SOHAIL, Stanford University/SIMES, CA USA, MAKOTO HASHIMOTO, SSRL/SLAC, Menlo Park, California 94025, USA, YU HE, Stanford
University/SIMES, CA USA, M ISHIKADO, Comprehensive Research Organization for Sci. and Society, Tokai, Ibaraki, Japan, H EISAKI, Nanoelectronic
Research Ins., National Ins. of Advanced Ind. Sci. and Tech., Tsukuba, Ibaraki, 305-8568, Japan, DONGHUI LU, SSRL/SLAC, Menlo Park, California 94025,
USA, ZHI-XUN SHEN, SSRL/SLAC, Stanford University, CA, USA Overdoped single layer Tl-2201 cuprate superconductor will be focused during the talk.
The Tl-cuprates essentially has similar structure as that of Bi-cuprates but predicted to have highest Tc as about 125K in trilayer Tl2223 system. Besides,
one of the highest Tc among cuprates, Tl compound can be heavily hole doped without any structural instabilities that gives an opportunity to study deeply
overdoped side of the cuprates phase diagram. The overdoped region is considered as a host of week electron-phonon coupling and predicted to have clean
superconductivity mechanism. Furthermore, single layer cuprate has advantage over multilayer compound since one may study cleaner Lifshitz transition and
mode coupling without BB/AB splitting. In addition, single layer system with comparably high Tc has not been thoroughly investigated in the past. In the
present study, we have performed ARPES measurements of single layer Tl2201 overdoped 55K and 65K samples. The talk will be mainly focused on their
electronic structure, superconducting gap form, size and gap-Tc ratio, mode coupling property, Fermi surface volume and potential lifshitz transition.

Session A42 GQI: Opto-mechanics and Microwave Mechanical Hybrids 389 - John Teufel, National
Institute of Standards and Technology
8:00AM A42.00001 Quantum transduction with mechanical oscillators1 , KONRAD LEHNERT, JILA and the
Dept. of Physics, University of Colorado and NIST In modern information technology, micromechanical oscillators are ubiquitous signal processing elements.
Because the speed of sound is so slow compared to the speed of light, mechanical structures create superb compact filters and clocks. Moreover they convert
force and acceleration signals into more easily processed electrical signals. Although these humble devices appear manifestly classical, they can exhibit quantum
behavior when their vibrations are strongly coupled to optical light or to microwave electricity. I will describe our progress in using this recent result to develop
quantum information processing elements. First, we are developing a device that uses a mechanical oscillator to transfer information noiselessly between electrical
and optical domains. Second, we prepare propagating microwave fields in superpositions of 0 and 1 photon, and use an electromechanical device to store and
amplify these fragile quantum bits.
1 Work supported by AFOSR MURI:FA9550-15-1-0015, NSF under grant number 1125844, and the Gordon and Betty Moore Foundation
8:36AM A42.00002 Towards the strong dispersive coupling of a superconducting qubit to a

mechanical oscillator.1 , JEREMIE VIENNOT, XIZHENG MA, WILL KINDEL, KONRAD LEHNERT, JILA and Department of Physics, University
of Colorado, Boulder, Colorado 80309, USA The preparation and readout of arbitrary non-classical states of motion is an important goal in the field of
quantum cavity optomechanics or electromechanics. One strategy is to couple a mechanical system directly to a strong non-linearity such as a two level system,
or qubit. I will present our recent progress on the realization of a hybrid system consisting of an aluminum drumhead and a Cooper pair box. We use a DC-biased
capacitive coupling scheme in which coupling strength scales with DC voltage. The maximum DC voltage that can be applied is limited by an electrostatic
instability, which we mitigate using a capacitance bridge geometry. This system should be able to reach a regime where the mechanical oscillator can be cooled
and prepared in a non-classical state using qubit control.
1 National Science Foundation (Grant Number 1125844) & Gordon and Betty Moore Foundation.
8:48AM A42.00003 Towards an acoustical platform for many-body spin emulation: Transmon
qubits patterned on a piezoelectric material , BRAD A. MOORES, LUCAS R. SLETTEN, JEREMIE VIENNOT, K. W. LEHNERT,
JILA and Department of Physics, University of Colorado and NIST Man-made systems of interacting qubits are a promising and powerful way of exploring
many-body spin physics beyond classical computation. Although transmon qubits are perhaps the most advanced quantum computing technology, building a
system of such qubits designed to emulate a system of many interacting spins is hindered by the mismatch of scales between the transmons and the electromagnetic
modes that couple them. We propose a strategy to overcome this mismatch by using surface acoustic waves, which couple to qubits piezoelectrically and have
micron wavelengths at GHz frequencies. In this talk, we will present characterizations of transmon qubits fabricated on a piezoelectric material, and show that
their coherence properties are sufficient to explore acoustically mediated qubit interactions.
9:00AM A42.00004 Multi-mode surface acoustic wave resonator on GaAs with high quality
factors for acoustical many-body spin emulation1 , LUCAS R. SLETTEN, BRAD A. MOORES, JEREMIE J. VIENNOT, K.W.
LEHNERT, JILA and Department of Physics, University of Colorado and NIST A scheme coupling qubits to multiple cavity modes has been proposed as a
means of creating distance-dependent qubit-qubit interactions. Despite the success of the circuit QED architecture, the dimensions required to implement an
electromagnetic cavity with a narrow free spectral range are awkwardly large. In contrast, the slow propagation velocity of surface acoustic waves (several km/s)
allow resonators with MHz mode spacing to be fabricated on chip, thus making them a promising means to achieve distance-dependent qubit coupling. In this
talk, we will show that surface acoustic wave cavities fabricated on GaAs can support many resonant modes above 4 GHz with internal quality factors exceeding
105. We will also discuss the prospects for using these resonators to study multi-mode inter-qubit coupling with the ambition of investigating quantum spin
chains with tunable and distance-dependent interactions.
1 This work is supported by the National Science Foundation under Grant Number 1125844.
9:12AM A42.00005 Quantum Acoustics with Superconducting Qubits , YIWEN CHU, PRASHANTA KHAREL,
WILLIAM RENNINGER, LUKE BURKHART, LUIGI FRUNZIO, MICHEL DEVORET, PETER RAKICH, ROBERT SCHOELKOPF, Yale University Applied
Physics In the field of quantum electro-mechanics, creating and controlling quantum states of mechanical motion is an important goal. Achieving this
goal requires the interaction of a robust quantum system with a long-lived mechanical mode. We experimentally demonstrate resonant strong coupling of a
superconducting qubit with the modes of a bulk acoustic phononic resonator. The system directly incorporates a piezoelectric transducer into a standard 3D
transmon geometry and can be made with straightforward fabrication techniques. Both the qubit and phonon exhibit long lifetimes of many microseconds.
We use this system to perform basic quantum operations on the phonons and explore the rich mode structure of the bulk acoustic resonator. Straightforward
improvements to the current system would allow for more sophisticated protocols analogous to what has been demonstrated in optical and microwave resonators,
resulting in a novel resource that can be used for quantum information processing in circuit QED systems.
9:24AM A42.00006 Observation of Lamb shift in an artificial atom caused by coupling to the
phonon vacuum , THOMAS AREF, MARIA EKSTROM, Chalmers University of Technology, MARTIN GUSTAFSSON, Columbia University, ANTON
KOCKUM, RIKEN, ANDREAS ASK, GORAN JOHANSSON, PER DELSING, Chalmers University of Technology Recently, it has been shown that surface
acoustic waves (SAWs) can be coupled to an artificial atom in the form of a transmon qubit. We have experimentally measured the response of such an artificial
atom placed on a piezoelectric lithium niobate substrate. The artificial atom has an interdigitated capacitance which gives multiple coupling points to SAW
resulting in a strong frequency dependent coupling to the phononic vacuum. This coupling results in a non-monotonic Lamb shift due to causality, via the
Kramers-Kronig relation. We observe a frequency dependent Lamb shift and corresponding coupling variation which agree well with theory.
9:36AM A42.00007 Macroscopic Optomechanically Induced Transparency , JACOB PATE, ALESSANDRO

CASTELLI, LUIS MARTINEZ, JOHNATHON THOMPSON, RAY CHIAO, JAY SHARPING, Univ of California - Merced Optomechanically induced trans-
parency (OMIT) is an effect wherein the spectrum of a cavity resonance is modified through interference between coupled excitation pathways. In this work we
investigate a macroscopic, 3D microwave, superconducting radio frequency (SRF) cavity incorporating a niobium-coated, silicon-nitride membrane as the flexible
boundary. The boundary supports acoustic vibrational resonances, which lead to coupling with the microwave resonances of the SRF cavity. The theoretical
development and physical understanding of OMIT for our macroscopic SRF cavity is the same as that for other recently-reported OMIT systems despite vastly
different optomechanical coupling factors and device sizes. Our mechanical oscillator has a coupling factor of g0 = 2 1 105 Hz and is roughly 38 mm
in diameter. The Q = 5 107 for the SRF cavity allows probing of optomechanical effects in the resolved sideband regime.
9:48AM A42.00008 A dissipative quantum reservoir for microwave light using a mechanical os-
cillator , LASZLO DANIEL TOTH, NATHAN BERNIER, Ecole Polytechnique Federale de Lausanne, ANDREAS NUNNENKAMP, University of Cambridge,
ALEXEY FEOFANOV, TOBIAS KIPPENBERG, Ecole Polytechnique Federale de Lausanne Isolation of a system from its environment is often desirable, from
precision measurements to control of individual quantum systems; however, dissipation can also be a useful resource. Remarkably, engineered dissipation enables
the preparation of quantum states of atoms, ions or superconducting qubits. Here we realize a dissipative quantum reservoir for microwave light in a circuit
electromechanical system. Coupling to this reservoir enables to manipulate the susceptibility of a microwave cavity, corresponding to dynamical back-action
control of the microwave field. Additionally, we observe the onset of parametric instability, i.e. the stimulated emission of microwaves (masing). Equally
important, the reservoir can function as a useful quantum resource. We evidence this by employing the engineered cold reservoir to implement a large gain
(above 40 dB) phase preserving microwave amplifier that operates 0.87 quanta above the limit of added noise imposed by quantum mechanics. We also analyse
the system as a frequency converter. Such a dissipative cold reservoir, when coupled to multiple cavity modes, forms the basis of microwave entanglement and
squeezing schemes, recently predicted non-reciprocal devices and the study of dissipative quantum phase transitions.
10:00AM A42.00009 Quantum-Circuit Refrigerator1 , MIKKO MTTNEN, KUAN Y. TAN, SHUMPEI MASUDA, MATTI
PARTANEN, RUSSELL E. LAKE, JOONAS GOVENIUS, MATTI SILVERI, QCD Labs, Department of Applied Physics, Aalto University, Finland, HERMANN
GRABERT, Physikalisches Institut, Universitt Freiburg, Germany Quantum technology holds great potential in providing revolutionizing practical applications.
However, fast and precise cooling of the functional quantum degrees of freedom on demand remains a major challenge in many solid-state implementations, such
as superconducting circuits. We demonstrate direct cooling of a superconducting resonator mode using voltage-controllable quantum tunneling of electrons in
a nanoscale refrigerator. In our first experiments on this type of a quantum-circuit refrigerator [1], we measure the drop in the mode temperature by electron
thermometry at a resistor which is coupled to the resonator mode through ohmic losses. To eliminate unwanted dissipation, we remove the probe resistor
and directly observe the power spectrum of the resonator output in agreement with the so-called P(E) theory. We also demonstrate in microwave reflection
experiments that the internal quality factor of the resonator can be tuned by orders of magnitude. In the future, our refrigerator can be integrated with different
quantum electric devices, potentially enhancing their performance. For example, it may prove useful in the initialization of superconducting quantum bits and
in dissipation-assisted quantum annealing. [1] K. Y. Tan et al., arXiv:1606.04728 (2016).
1 We acknowledge European Research Council grant SINGLEOUT (278117) and QUESS (681311) for funding.
10:12AM A42.00010 Improving microwave single photon detection efficiency with shaped pho-
ton capture1 , A. NARLA, S. SHANKAR, S.O. MUNDHADA, J. VENKATRAMAN, W. PFAFF, L. BURKHART, C. AXLINE, L. FRUNZIO, R.J.
SCHOELKOPF, M.H. DEVORET, Department of Applied Physics, Yale University Traveling single microwave photons are an invaluable resoure as carriers
of quantum information between remote systems but efficiently detecting these single microwave photons can be challenging. One demonstrated microwave
photo-detector is based on a 3D qubit-cavity system where single photons are detected by applying a number-selective pi-pulse on the qubit, exciting it only
when a single photon is present inside the cavity. The efficiency of this detector is ultimately limited to about 50% because the cavity is not mode-matched to
perfectly absorb the photon. We present one approach to increasing the detection efficiency that relies on driving a two-photon transition to capture the incident
photon. We will discuss simulations and experimental results in a part of a system that robustly generates entanglement between distant superconducting qubits.
1 Work supported by: ARO, ONR, AFOSR and YINQE
10:24AM A42.00011 Quantum back-action evading measurement of collective mechanical

modes , MATT WOOLLEY, UNSW Canberra, CASPAR OCKELOEN-KORPPI, ERNO DAMSKAGG, JUHA PIRKKALAINEN, Aalto University, AASH
CLERK, McGill University, MIKA SILLANPAA, Aalto University The standard quantum limit constrains the precision of an oscillator position measurement.
It arises from a balance between the imprecision and the quantum back-action of the measurement. However, a measurement of only a single quadrature of
the oscillator can evade the back-action and be made with arbitrary precision. Quantum back-action evading measurements of a collective quadrature of two
mechanical oscillators, both coupled to a common microwave cavity, have been demonstrated. The work allows for quantum state tomography of two mechanical
oscillators, and provides a foundation for macroscopic mechanical entanglement and force sensing beyond conventional quantum limits.
10:36AM A42.00012 Floquet Approach for two-tone cavity optomechanics , DANIEL MALZ, ANDREAS
NUNNENKAMP, Cavendish Laboratory, University of Cambridge We develop a Floquet approach to solve time-periodic quantum Langevin equations in the
steady state. We show that two-time correlation functions of system operators can be expanded in a Fourier series and that a generalized WienerKhinchin
theorem relates the Fourier transform of their zeroth Fourier component to the measured spectrum. We apply our framework to bichromatically driven cavity
optomechanical systems, a setting in which mechanical oscillators have recently been prepared in quantum-squeezed states.1 Furthermore, we find the exact
analytical solution of the explicitly time-periodic quantum Langevin equation describing the two-tone backaction-evasion measurement of a single mechanical
oscillator quadrature due to Braginsky, Vorontsov, and Thorne beyond the rotating-wave approximation.2 We show that counterrotating terms lead to extra
sidebands in the optical and mechanical spectra and to a modification of the main peak. Our solution of the backaction-evading measurement can be generalized,
including to dissipatively or parametrically squeezed oscillators, as well as recent two-mode backaction evasion measurements.
1 PRA, doi:10.1103/PhysRevA.94.023803
2 arXiv:1610.00154

Session A43 GMAG DMP DCOMP: Spin Orbit Physics in Oxides I 390 - Songxue Chi, Oak Ridge Natl
Lab
8:00AM A43.00001 Visualizing ferromagnetic domains in undoped and Fe-doped Sr4 Ru3 O10 1 ,
PAUL SASS, WEIDA WU, Department of Physics and Astronomy, Rutgers University, ZHIQIANG MAO, PEIGANG LI, Department of Physics and Engineering
Physics, Tulane University Transition-metal oxides have proven to be a great source of interesting phenomena and new quantum phases of matter with high
potential for developing exciting technologies. A remarkable sub-class of these materials with layer dependent properties is the ruthenium perovskites of the
Ruddlesden-Popper series, specifically Srn+1 Run O3n+1 , exhibiting a range of behavior from ferromagnetism and metamagnetic quantum criticality to p-wave
superconductivity. The triple layered oxide Sr4 Ru3 O10 exhibits coexistence of ferro- (TC < 105 K) and meta- (TM < 50 K) magnetism with strong anisotropy.
Despite many studies on bulk magnetic properties of this material, the microscopic nature of the magnetic phase is still unclear. What is lacking is the real
space imaging of magnetic domains. To this end, we report our variable temperature magnetic force microscopy studies on floating-zone grown undoped and
Fe-doped Sr4 Ru3 O10 single crystals. Various stripe and branch-like domain patterns were observed below
1 This work is supported by DOE BES under award DE-SC0008147.

8:12AM A43.00002 The realization of Majorana fermions in Kitaev Quantum Spin Lattice ,
SEUNG-HWAN DO, Chung-Ang Univ., SANG-YOUN PARK, Max Plank POSTECH, JUNKI YOSHITAKE, University of Tokyo, JOJI NASU, Tokyo Institute of
Technology, YUKITOSHI MOTOME, University of Tokyo, Y. S. KWON, DGIST, D. T. ADROJA, D. VONESHEN, ISIS Facility, RAL, J.-H. PARK, Max Plank
POSTECH, KWANG-YONG CHOI, Chung-Ang Univ., SUNGDAE JI, Max Plank POSTECH The Kitaev honeycomb lattice is envisioned as an ideal host for
Majorana fermions that are created out of the spin liquid background. Combining specific heat and neutron scattering experiments with theoretical calculations,
here, we establish a hitherto unparalleled spin fractionalization to two species of Majorana fermions in the Kitaev material -RuCl3 . The specific heat data unveil
a two-stage release of magnetic entropy by (R/2)ln2 and the T -linear dependence at intermediate temperatures. Our inelastic neutron scattering measurements
further corroborate two distinct characters of fractionalized excitations: an Y-like, dispersive, magnetic continuum at higher energies and a dispersionless
excitation at low energies around the Brillouin zone center. These dual features are well described by a Ferromagnetic Kitaev model, providing a smoking gun
proof of the itinerant and localized Majorana fermions emergent in Kitaev magnets.
8:24AM A43.00003 Low Energy Spectrum of Proximate Kitaev Spin Liquid -RuCl3 by
Terahertz Spectroscopy , ARIELLE LITTLE, LIANG WU, Univ of California - Berkeley, PAIGE KELLEY, ARNAB BANERJEE, CRAIG BRIDGES,
JIAQIANG YAN, Oak Ridge National Lab, STEPHEN NAGLER, DAVID MANDRUS, Oak Ridge National Lab and Univ of Tennessee, Knoxville, JOSEPH
ORENSTEIN, Univ of California - Berkeley and Lawrence Berkeley National Lab A Quantum Spin Liquid (QSL) is an ultra-quantum state of matter with
no ordered ground state. Recently, a route to a QSL identified by Kitaev has received a great deal of attention. The compound -RuCl3 , in which Ru
atoms form a honeycomb lattice, has been shown to possess Kitaev exchange interactions, although a smaller Heisenberg interaction exists and leads to a
zig-zag antiferromagnetic state below 7 K. Because of proximity to the exactly-solvable Kitaev spin-liquid model, this material is considered a potential host
for Majorana-like modes. In this work, we use time-domain terahertz (THz) Spectroscopy to probe the low-energy excitations of -RuCl3 . We observe the
emergence of a sharp magnetic spin-wave absorption peak below the AFM ordering temperature at 7 K on top of a broad continuum that persists up to room
temperature. Additionally we report the polarization dependence of the THz absorption, which reveals optical birefringence, indicating the presence of large
monoclinic domains.
8:36AM A43.00004 Iridates and RuCl3 - from Heisenberg antiferromagnets to potential Kitaev
spin-liquids1 , JEROEN VAN DEN BRINK, IFW Dresden The observed richness of topological states on the single-electron level prompts the question
what kind of topological phases can develop in more strongly correlated, many-body electron systems. Correlation effects, in particular intra- and inter-orbital
electron-electron interactions, are very substantial in 3d transition-metal compounds such as the copper oxides, but the spin-orbit coupling (SOC) is weak.
In 5d transition-metal compounds such as iridates, the interesting situation arises that the SOC and Coulomb interactions meet on the same energy scale.
The electronic structure of iridates thus depends on a strong competition between the electronic hopping amplitudes, local energy-level splittings, electron-
electron interaction strengths, and the SOC of the Ir 5d electrons. The interplay of these ingredients offers the potential to stabilise relatively well-understood
states such as a 2D Heisenberg-like antiferromagnet in Sr2 IrO4 , but in principle also far more exotic ones, such a topological Kitaev quantum spin liquid, in
(hyper)honeycomb iridates. I will discuss the microscopic electronic structures of these iridates, their proximity to idealized Heisenberg and Kitaev models and
our contributions to establishing the physical factors that appear to have preempted the realization of quantum spin liquid phases so far and include a discussion
on the 4d transition metal chloride RuCl3 .
1 Supported by SFB 1143 of the Deutsche Forschungsgemeinschaft
9:12AM A43.00005 Pressure-induced structural transition in SrRu2 O6 1 , J.-Q. YAN, Oak Ridge National
Laboratory, JOSE ALONSO, Instituto de Ciencia de Materiales de Madrid, S. OKAMOTO, Oak Ridge National Laboratory, M. OCHI, Osaka University, R.
ARITA, RIKEN Center for Emergent Matter Science, XIANG LI, ZONGYAO LI, J.-S. ZHOU, University of Texas at Austin SrRu2 O6 crystallizes into a
quasi-two-dimensional structure with layers of edge-sharing RuO6 octahedra separated by nonmagnetic Sr layers. Despite this quasi-two-dimensional structure,
SrRu2 O6 was found to order magnetically at an usually high Neel temperature of 565 K. As part of the effort understanding the underlying mechanisms driving
the high Neel temperature, we studied the effect of high pressure on the structure, magnetism, and physical properties of SrRu2 O6 . The results from our density
functional calculations will also be presented.
1 Work at ORNL was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.
9:24AM A43.00006 Mott transition controlled by lattice-orbital coupling in double layer

ruthenates , JIN PENG, Nanjing Univ, GUOQIANG LIU, Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences,
ZHIQIANG MAO, Tulane University, XIAOSHAN WU, Nanjing Univ, XIANGLIN KE, Michigan state University We have investigated unusual phase tran-
sitions triggered by chemical doping in Ca3 Ru2 O7 . Our experiments show a few percent doping of Mn (>4%) can switch the quasi-two-dimensional metallic
state with the antiferromagnetic order (AFM-b) comprised of ferromagnetic (FM) bilayers of Ca3 Ru2 O7 to a Mott insulating state with the nearest-neighbor
antiferromagnetic order (G-AFM), while Fe doping cannot realize such a Mott transition, but leads to a localized state with the AFM-b order. Combined with
first-principles calculations, we find that the lattice-orbital coupling (LOC) plays a critical role in driving the Mott transition caused by Mn doping and the Mott
transition temperature TMIT is strikingly dependent on the structural parameter c/a at the temperatures far above TMIT . Such LOC-assisted Mott transition
mechanism, which also accounts for the previously-reported Mott transition induced by Ti doping in Ca3 Ru2 O7 , forms a clear contrast with the Mott transition
mechanism controlled by band filling in 3d strongly correlated systems. Our findings advance the understanding of how exotic properties of 4d correlated systems
are governed by the complex interplay between charge, spin, lattice and orbital degrees of freedom.
9:36AM A43.00007 Itinerant antiferromagnetism in RuO2 1 , PAUL SNIJDERS, TOM BERLIJN, Oak Ridge National
Laboratory, OLIVIER DELAIRE, Duke University, HAIDONG ZHOU, University of Tennessee, THOMAS MAIER, HUIBO CAO, SONGXUE CHI, MASAAKI
MATSUDA, YANG WANG, Oak Ridge National Laboratory, MICHAEL KOEHLER, University of Tennessee, PAUL KENT, Oak Ridge National Laboratory,
HANNO WEITERING, University of Tennessee Bulk rutile RuO2 has long been considered a Pauli paramagnet. Here we report that RuO2 exhibits a hitherto
undetected lattice distortion below approximately 900 K. The distortion is accompanied by antiferromagnetic order up to at least 300 K with a small room
temperature magnetic moment of approximately 0.05 B as evidenced by polarized neutron diffraction. Density functional theory plus U (DFT+U) calculations
indicate that antiferromagnetism is favored even for small values of the Hubbard U of the order of 1 eV. The antiferromagnetism may be traced to a Fermi
surface instability, lifting the band degeneracy imposed by the rutile crystal field. The combination of high Neel temperature and small itinerant moments make
RuO2 unique among ruthenate compounds and among oxide materials in general.
1 This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.
9:48AM A43.00008 The Consequences of Spin-Orbit Coupling on the 5d3 Electronic Configu-
ration , A. D. CHRISTIANSON, Oak Ridge National Laboratory The impact of spin-orbit coupling on collective properties of matter is of considerable
interest. The most intensively investigated materials in this regard are Iridium-based transition metal oxides which exhibit a host of interesting ground states
that originate from a 5d5 Jeff =1/2 electronic configuration. Moving beyond the Jeff =1/2 paradigm to other electronic configurations where spin-orbit
coupling plays a prominent role is a key objective of ongoing research. Here we focus on several Osmium-based transition metal oxides such as NaOsO3 ,
Cd2 Os2 O7 , Ca3 LiOsO6 , Sr2 ScOsO6 , Ba2 YOsO6 , and Sr2 FeOsO6 , which are nominally in the 5d3 electronic configuration. Within the LS coupling picture and
a strong octahedral crystal field, the 5d3 configuration is expected to be an orbital singlet and spin-orbit effects should be minimal. Nevertheless, our neutron
and x-ray scattering investigations of these materials as well as investigations by other groups show dramatic effects of spin-orbit coupling including reduced
moment magnetic order, enhanced spin-phonon coupling, and large spin gaps. In particular, the anisotropy induced by spin-orbit coupling tips the balance
of the frustrated interactions and drives the selection of particular magnetic ground states. To understand the mechanism driving the spin-orbit effects, we
have explored the ground state t2g manifold with resonant inelastic x-ray scattering and observe a spectrum inexplicable by an LS coupling picture. On the
other hand, an intermediate coupling approach reveals that the ground state wave function is a J=3/2 configuration which answers the question of how strong
spin-orbit coupling effects arise in 5d3 systems.
10:24AM A43.00009 Terahertz Spectroscopy of Sr2x Cax CoOsO6 Double Perovskites1 , MATTHEW
T. WARREN, Department of Physics, The Ohio State University. Columbus OH 43210, J. XIONG, R. MORROW, Department of Chemistry, The Ohio State
University. Columbus OH 43210, T. T. MAI, E. JASPER, Department of Physics, The Ohio State University. Columbus OH 43210, P. M. WOODWARD,
Department of Chemistry, The Ohio State University. Columbus OH 43210, R. VALDES AGUILAR, Department of Physics, The Ohio State University.
Columbus OH 43210 The osmate double perovskite family of materials Sr2x Cax CoOsO6 displays a rich phase diagram as a function of temperature and
Ca substitution. Using time-domain terahertz (THz) spectroscopy, we observe that a phonon centered at a frequency of 1.4 THz disappears between x=0 and
x=0.1. However, this phonon seems to be decoupled from the magnetic and structural phase transitions that occur as a function of temperature. In addition,
the THz conductivities of the compacted powders below 1 THz can be interpreted either as variable range hopping conductivity, or understood within the
framework of universality of disordered systems (Jonscher Law). We will also report a study of absorptions and spin-phonon coupling in the infrared using
Fourier transform infrared spectroscopy.
1 Funding for this research was provided by the Center for Emergent Materials: an NSF MRSEC under award number DMR-1420451.
10:36AM A43.00010 Ba2 NiOsO6 : a Dirac-Mott insulator with ferromagnetism near 100 K , HL
FENG, NIMS, S CALDER, ORNL, M GHIMIRE, Leibniz Inst. SSMR, YH YUAN, NIMS, Y SHIRAKO, Gakushuin Univ, Y TSUJIMOTO, Y MATSUSHITA,
NIMS, Z HU, CY KUO, LH TJENG, MPI-CPS, TW PI, YL SOO, NSRRC, JF HE, M TANAKA, Y KATSUYA, NIMS, M RICHTE, Leibniz Inst. SSMR,
KAZUNARI YAMAURA, NIMS The ferromagnetic semiconductor Ba2 NiOsO6 (Tmag 100 K) was synthesized at 6 GPa and 1500 C. It crystallizes into
a double perovskite structure [Fm-3m; a = 8.0428(1) ], where the Ni2+ and Os6+ ions are perfectly ordered at the perovskite B-site. We show that the
spin-orbit coupling of Os6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations
and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >21-kOe magnetic field at 5 K. The ferromagnetic gapped state is
fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te (Tmag <180 K), the spin-gapless semiconductor
Mn2 CoAl (Tmag 720 K), and the ferromagnetic insulators EuO (Tmag 70 K) and Bi3 Cr3 O11 (Tmag 220 K). It is also qualitatively different from known
ferrimagnetic insulator/semiconductors, which are characterized by an antiparallel spin arrangement. Our report of cubic Ba2 NiOsO6 heralds a new class of FM
insulator oxides, which may be useful in developing a practical magnetic semiconductor that can be employed in spintronic and quantum magnetic devices.
10:48AM A43.00011 Resonant X-ray Magnetic Diffraction of all-in-all-out antiferromagnetic

order in Cd2Os2O7 Under Pressure , YISHU WANG, Caltech, YEJUN FENG, OIST, A. PALMER, U Chicago, J.-W. KIM, Argonne
National Lab, J.-Q. YAN, Oak Ridge National Lab, D. MANDRUS, U Tennessee, Knoxville, T. F. ROSENBAUM, Caltech The pyrochlore structured
Cd2 Os2 O7 orders magnetically with spins on each Os tetrahedron arranged in either all-in or all-out geometries. Simultaneously, the system manifests a
continuous metal-insulator transition at the Neel temperature of 227 K at ambient pressure. In an attempt to better understand the relationship between
magnetism and electron localization, we explore the evolution of the antiferromagnetic order using pressure as the tuning technique and resonant x-ray magnetic
diffraction as the direct probe. Our diffraction results indicate that while the antiferromagnetic state is stable to above 30 GPa at T = 4 K with a gradually
suppressed intensity, the crystal lattice and its symmetry evolve.

Session A44 DMP: Dirac and Weyl Semimetals: Transport I 391 - Philip Moll, Max Planck Institute
8:00AM A44.00001 Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5
, YANWEN LIU, XIANG YUAN, CHENG ZHANG, Fudan Univ, ZHAO JIN, Huazhong University of Science and Technology, AWADHESH NARAYAN, University
of Illinois at UrbanaChampaign, CHEN LUO, East China Normal University, ZHIGANG CHEN, LEI YANG, JIN ZOU, The University of Queensland, XING WU,
East China Normal University, STEFANO SANVITO, Trinity College, ZHENGCAI XIA, LIANG LI, Huazhong University of Science and Technology, ZHONG
WANG, Tsinghua University, FAXIAN XIU, Fudan Univ Dirac semimetals have attracted extensive attentions in recent years. It has been theoretically
suggested that many-body interactions may drive exotic phase transitions, spontaneously generating a Dirac mass for the nominally massless Dirac electrons.
So far, signature of interaction-driven transition has been lacking. In this work, we report high-magnetic-field transport measurements of the Dirac semimetal
candidate ZrTe5. Owing to the large g factor in ZrTe5, the Zeeman splitting can be observed at magnetic field as low as 3 Tesla. Most prominently, high pulsed
magnetic field up to 60 Tesla drives the system into the ultra-quantum limit, where we observe abrupt changes in the magnetoresistance, indicating field-induced
phase transitions. This is interpreted as an interaction-induced spontaneous mass generation of the Dirac fermions. Our work establishes Dirac semimetals as
ideal platforms for investigating emerging correlation effects in topological matters. Reference: Yanwen Liu, et al. Nature Communications 7, 12516 (2016)
8:12AM A44.00002 Weyl Wiggles: exotic quantum oscillatory phenomena in Weyl and Dirac
semi-metals , JAMES ANALYTIS, UC Berkeley Dirac semi-metals show a linear electronic dispersion in three dimensions described by two copies
of the Weyl equation, a theoretical description of massless relativistic fermions. At the surface of a crystal, the breakdown of fermion chirality is expected to
produce topological surface states without any counterparts in high-energy physics nor conventional condensed matter systems, the so-called Fermi Arcs.
Here we present Shubnikov-de Haas oscillations in Focused Ion Beam prepared microstructures of Cd3As2 that share characteristics of surface and bulk states
as expected for Weyl orbits, the theoretically predicted cyclotron path that weaves together Fermi arc and chiral bulk states. In contrast to conventional
cyclotron orbits, these are governed by the chiral bulk dynamics rather than the common momentum transfer due to the Lorentz force. Our observations provide
evidence for direct access to the topological properties of charge in a transport experiment, a first step towards their potential application.
8:48AM A44.00003 Magnetotransport study of Weyl orbit in Dirac semimetal , CHENG ZHANG,
SHIHENG LU, XIANG YUAN, FAXIAN XIU, State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200433, China
Formed by the periodic motion of electrons through closed orbits in the momentum space, cyclotron orbits have been known for decades and widely used
as an effective way to probe the Fermi surface by detecting the resultant quantum oscillations. Recent studies in topological systems show that a new type of
electron orbits with open loop, known as Fermi arcs, will emerge at the surface of Weyl semimetals as a result of broken translational symmetry. Nevertheless,
a complete cyclotron orbit can still be developed within open Fermi arcs on both sides of the surface, if electrons can tunnel through the bulk and remain phase
coherent. Here, we present a systematic study of such Weyl orbit in Cd3As2 nanoplates with different Fermi levels through the Shubnikovde Haas oscillations.
We found that Weyl orbit persists as Fermi level approaches the Dirac nodes. In the meantime, a new set of Landau levels emerge at high field, indicating
a crossover from inter- to intra- surface cyclotron due to the reduced symmetry under magnetic field. Our study clarifies recent debate whether the double
Fermi arcs can form a stable Weyl orbit and highlights the importance of crystal symmetry as protection mechanism for double Fermi arcs. The strong interplay
between crystal symmetry and surface Fermi arcs further enriches the underlying physics in topological semimetals.
9:00AM A44.00004 Landau level spectroscopy of two-dimensional massive Dirac fermions in

single-crystal ZrTe5 thin flakes , YUXUAN JIANG, School of physics, Georgia Institute of Technology, ZHILING DUN, HAIDONG ZHOU,
Department of Physics and Astronomy, University of Tennessee, Knoxville, KUAN-WEN CHEN, SEONGPHILL MOON, National High Magnetic Field Laboratory/
Department of Physics, Florida State University, RYAN BAUMBACH, TIGLET BESARA, DMITRY SMIRNOV, National High Magnetic Field Laboratory, THEO
SIEGRIST, National High Magnetic Field Laboratory/Department of Chemical and Biomedical Engineering, Florida State University, ZHIGANG JIANG, School
of physics, Georgia Institute of Technology ZrTe5 has recently attracted much interest due to the possibility of hosting a large-gap quantum spin Hall
insulator in its monolayer form. However, its electronic structure in the bulk is currently under heated debate, with interpretations ranging from weak/strong
topological insulator to Dirac semimetal. Here, we report on a bulk-sensitive magneto-infrared transmission study of ZrTe5 thin flakes. At zero magnetic field,
our samples exhibit graphene-like optical absorption, which signifies their two-dimensional (2D) nature. In a magnetic field, we observed a series of inter-band
Landau level (LL) transitions that can be described by a massive Dirac fermion model with a mass of 4.7meV. More interestingly, we observed a four-fold
splitting of low-lying LL transitions in our samples, which we attributed to the effect from finite mass, large Zeeman effects and the electron-hole asymmetry.
Our results support a 2D Dirac semimetal interpretation, consistent with recent electronic transport studies.
9:12AM A44.00005 Quantum Hall effect in Cd3 As2 films , MASAKI UCHIDA, YUSUKE NAKAZAWA, SHINICHI
NISHIHAYA, KAZUTO AKIBA, the University of Tokyo, MARKUS KRIENER, RIKEN, YUSUKE KOZUKA, ATSUSHI MIYAKE, the University of Tokyo,
YASUJIRO TAGUCHI, RIKEN, MASASHI TOKUNAGA, the University of Tokyo, NAOTO NAGAOSA, YOSHINORI TOKURA, MASASHI KAWASAKI, the
University of Tokyo, RIKEN A well known semiconductor Cd3 As2 is reentering the spotlight due to its unique electronic structure of three-dimensional Dirac
semimetal. We have succeeded in fabricating high crystallinity and high mobility Cd3 As2 thin films epitaxially grown on SrTiO3 to observe quantum Hall effect at
high magnetic fields up to 55 T. With a decrease in film thickness to 10 nm, the quantum Hall states exhibit various changes such as of degeneracy accompanied
with topological phase transitions. Detailed electronic structures of subband splitting and gap opening are identified from the quantum transport depending on
the confinement thickness. Our findings and techniques pave the way for further investigation of quantum transport originating from the topological electronic
structures in Cd3 As2 .
9:24AM A44.00006 Ambipolar quantum transport in Cd3 As2 field effect transistors , SHINICHI
NISHIHAYA, MASAKI UCHIDA, YUSUKE NAKAZAWA, University of Tokyo, MARKUS KRIENER, RIKEN Center for emergent Matter Science (CEMS),
YUSUKE KOZUKA, University of Tokyo, YASUJIRO TAGUCHI, RIKEN Center for emergent Matter Science (CEMS), MASHASHI KAWASAKI, University of
Tokyo, RIKEN Center for emergent Matter Science (CEMS) Cd3 As2 with ultra-high electron mobility, has recently been discovered to be a Dirac semimetal
with a pair of doubly degenerate Weyl points, which can lead to emergent transport phenomena such as chiral anomaly. Experimental materialization of the
Dirac semimetal has triggered intensive research on unveiling the new topological state. In many cases, however, defect-induced high carrier density of Cd3 As2
makes Fermi energy far above Weyl points, hindering such attempts. Here we report systematic control of carrier density of Cd3 As2 in a thin film form. Electric
field effect with use of SrTiO3 substrate as back-gating dielectric as well as chemical doping effect of Zn are employed to achieve carrier type inversion from
n-type to p-type with Fermi energy crossing the charge neutral Weyl points. Quantum transport properties are examined with changing the Fermi energy
position and band inversion energy for systematic understanding of the electronic structures.
9:36AM A44.00007 Gate-Tunable Negative Longitudinal Magnetoresistance as Transport Ev-

idence of a Type-II Weyl Semimetal WTe2. , YAOJIA WANG, Nanjing Univ, ERFU LIU, HUIMEI LIU, ZHENLIN WANG, Nanjing
University, HAIZHOU LU, South University of Science and Technology of China, BAIGENG WANG, XIANGANG WAN, FENG MIAO, Nanjing University
The progress in exploiting new electronic materials has been a major driving force in solid-state physics. As a new state of matter, a Weyl semimetal (WSM),
particularly a type-II WSM, hosts Weyl fermions as emergent quasiparticles and may harbor novel electrical transport properties. In this work, by performing
systematic magneto-transport studies on thin films of a predicted material candidate WTe2, we observe notable negative longitudinal magnetoresistance, which
can be attributed to the chiral anomaly in WSM. This phenomenon also exhibits strong planar orientation dependence with the absence along the tungsten
chains, consistent with the distinctive feature of a type-II WSM. By applying a gate voltage, we demonstrate that the Fermi energy can be in-situ tuned through
the Weyl points via the electric field effect. Our results may open opportunities for implementing new electronic applications, such as field-effect chiral devices.
Reference: Y. J. Wang. et al., Nature Communications 7,13142 (2016).
9:48AM A44.00008 Controlling superlong relaxation of photoexcited Dirac fermions in

Bi2 Te2 Se1 , HAIMING DENG, ZHIYI CHEN, SHIHUA ZHAO, LIA KRUSIN-ELBAUM, City College of New York - CUNY, MARCIN KONCZYKOWSKI,
Ecole Polytechnique, France, EVANGELOS PAPALAZAROU, Universite Paris-Saclay, France Among the recently engineered topological insulators (TIs)
ternary compound Bi2 Te2 Se (BTS) displays the highest to-date bulk resistivity (1-6 cm at 4 K). It is of particular interest in novel photonic and optoelectronic
applications owing to the unusually long relaxation time ( > 4 s) of photoexcited Dirac electrons. Yet, the origin of these long-lived photoexcited carriers,
observed by angle- and femtosecond time-resolved photoelectron spectroscopy (tr-ARPES)[1], has not been resolved. Here, we report on transport measurements
of electrostatically gated BTS structures which, in conjunction with ARPES studies, demonstrate that is controlled by the subsurface band bending and trap
states. As expected from the trap states, gate voltage dependence of BTS resistivity at low temperatures is hysteretic and asymmetric, suggesting that long
relaxation times can be ultimately tuned by a charge transfer to the surface. Gating hysteresis can be manipulated by doping BTS with small amounts (1%) of
Sn and by cooling the system under applied gate voltage, pertinent to engineering a lifetime switch for photoexcited Dirac fermions. [1] E. Papalazarou et al,
preprint (2016).
1 Supported by NSF-DMR-1312483-MWN and NSF DMR-1420634
10:00AM A44.00009 Probing the low energy electronic structure of ZrTe5 using elastoresis-
tance measurements , JIUN-HAW CHU, JOSHUA MUTCH, University of Washington ZrTe5 has been known for its anomalous transport
behavior for decades. Recent band structure calculations suggested that it is a quantum spin Hall insulator in the mono-layer form, and the bulk electronic
structures topology sensitively depends on the interlayer coupling. In this work, we show results of elastoresistance measurements which revealed features that
cannot be detected by the conventional magnetoresistance measurements. We will discuss its significance in the context of the low energy electronic structure
of ZrTe5 .
10:12AM A44.00010 Growth and Magnetotransport Properties of Dirac Semimetal Candidate
Cu3 PdN , C. X. QUINTELA, N. CAMPBELL, D. T. HARRIS, University of Wisconsin - Madison, D. F. SHAO, University of Nebraska - Lincoln, L. XIE,
Nanjing University (China), X. Q. PAN, University of California - Irvine, E. Y. TSYMBAL, University of Nebraska - Lincoln, M. S. RZCHOWSKI, C. B. EOM,
University of Wisconsin - Madison Since the discovery of three-dimensional Dirac semimetals (DSM) Cd3 As2 and Na3 Bi, many efforts have been made to
identify new DSM materials. Recently, nitride antiperovskite Cu3 PdN has been proposed by two different groups as a new DSM candidate. However, until
now, the experimental realization of bulk Cu3 PdN and the study of its electronic properties has been hindered due to the difficulty of synthesizing bulk single
crystals of this material. Here, we report the first growth and magnetotransport characterization of epitaxial Cu3 PdN thin films on (001) SrTiO3 substrates.
Magnetotransport measurements reveal p-type metallic conduction with very low temperature coefficient of the resistance and small non-linear magnetoresistance
at low temperatures. The successful growth of Cu3 PdN thin films opens the path to investigating the unknown electronic properties of this material, and provides
a template for further research on other antiperovskite DSM candidates such as Cu3 ZnN.
10:24AM A44.00011 Phonon-Induced Topological Transition to a Type-II Weyl Semimetal1 ,

LIN-LIN WANG, Ames Laboratory, NA HYUN JO, YUN WU, Dept. of Physics and Astronomy, Iowa State University, ADAM KAMINSKI, PAUL C. CANFIELD,
Ames Laboratory, Dept. of Physics and Astronomy, Iowa State University, DUANE D. JOHNSON, Ames Laboratory, Dept. of Physics and Astronomy, Dept.
of Materials Science and Engineering, Iowa State University, Ames, IA 50011 The emergence of topological quantum states requires certain combinations of
crystalline symmetry with or without time reversal symmetry. Without restricting to searches for crystal structures with non-symmorphic symmetry operations
in the space groups, we have studied the interplay between crystal symmetry, atomic displacements (lattice vibration), band degeneracy and topology. For a
system with a full gap opening between the two band manifolds near the Fermi energy, we show that small atomic displacements (accessible via optical phonons
near room temperature) can lower the symmetry to induce type-II Weyl points at the boundary between a pair of closely-lying electron and hole pockets.
1 DOE Ames Laboratory LDRD

Session A45 DMP GMAG: 2D Topological Superconductors 392 -
Program, Sonderforschungsbereich 1170 Tocotronics and Schwerpunktprogramm
1666), the EU ERC-AG program (Project 3-TOP) and the Elitenetzwerk Bayern IDK
Topologische Isolatoren.
8:00AM A45.00001 Unconventional Electron Pairing and Topological Superconductivity in

Proximitized HgTe Quantum Wells1 , HECHEN REN, SEAN HART, MICHAEL KOSOWSKY, GILAD BEN-SHACH, Harvard University,
PHILIPP LEUBNER, CHRISTOPH BRNE, HARTMUT BUHMANN, LAURENS MOLENKAMP, Universitt Wrzburg (Germany), BERTRAND HALPERIN,
AMIR YACOBY, Harvard University Coupling s-wave superconductors to systems with exotic Fermi surface spin textures has been recently proposed as a
way to manipulate the nature of the paired state, in some cases even leading to a topological phase transition. Recently, we studied the behavior of Fraunhofer
interference in HgTe quantum well-based Josephson junctions, in the presence of a magnetic field applied in the plane of the quantum well. Here we theoretically
analyze our system and compare the predicted behavior to our experimental results. We find that the in-plane magnetic field tunes the momentum of Cooper
pairs in the quantum well, directly reflecting the response of the spin-dependent Fermi surfaces. This momentum tuning depends crucially on the type of
spin-orbit coupling in the system. In the high electron density regime, the induced superconductivity evolves with electron density in agreement with our model
based on the Hamiltonian of Bernevig, Hughes and Zhang. This agreement provides a quantitative value for g/vF , where g is the effective g-factor and vF is the
Fermi velocity. Our new understanding of the interplay between spin physics and superconductivity introduces a way to spatially engineer the order parameter
from singlet to triplet pairing, and in general allows investigation of electronic spin texture at the Fermi surface of materials.
1 NSF DMR-1206016; STC Center for Integrated Quantum Materials under NSF Grant No. DMR-1231319; NSF GRFP under Grant DGE1144152,
Microsoft Corporation Project Q.
8:36AM A45.00002 Controlled finite momentum pairing and spatially varying order parameter
in proximitized HgTe quantum wells1 , SEAN HART, HECHEN REN, MICHAEL KOSOWSKY, GILAD BEN-SHACH, Harvard University,
PHILIPP LEUBNER, CHRISTOPH BRUENE, HARTMUT BUHMANN, LAURENS MOLENKAMP, Universitaet Wuerzburg, BERTRAND HALPERIN, AMIR
YACOBY, Harvard University Conventionals-wave superconductivity arises from singlet pairing of electrons with opposite Fermi momenta, forming Cooper
pairs with zero net momentum. Recent studies have focused on couplings-wave superconductors to systems with an unusual configuration of electronic spin and
momentum at the Fermi surface, where the nature of the paired state can be modified and the system may even undergo a topological phase transition. Here
we present measurements on Josephson junctions based on HgTe quantum wells coupled to aluminum or niobium superconductors, and subject to a magnetic
field in the plane of the quantum well. We observe that the in-plane magnetic field modulates the Fraunhofer interference pattern, and that this modulation
depends both on electron density and on the direction of the in-plane field with respect to the junction. However, the orientation of the junction with respect
to the underlying crystal lattice does not impact the measurements. These findings suggest that spin-orbit coupling plays a role in the observed behavior, and
that measurements of Josephson junctions in the presence of an in-plane field can elucidate the Fermi surface properties of the weak link material.
1 NSF DMR-1206016; STC Center for Integrated Quantum Materials under NSF Grant No. DMR-1231319; NSF GRFP under Grant DGE1144152,
Microsoft Corporation Project Q.
8:48AM A45.00003 Demonstration of InSb quantum wells on InSb substrates1 , MIHIR PENDHARKAR,
JOON SUE LEE, BORZOYEH SHOJAEI, DANIEL J. PENNACHIO, ANTHONY P. MCFADDEN, CHRIS J. PALMSTROM, Univ of California - Santa Barbara
Highly spin orbit coupled InSb material system has been central to the realization of novel phenomenon, fundamental for topological quantum computation.
Quantum confined electrons in InSb/AlInSb heterostructures have until now been plagued with a very high density of defects and dislocations, due to their
growth on lattice mismatched GaAs and GaSb substrates. In this work, Molecular Beam Epitaxy growth of InSb quantum wells on InSb substrates has
been demonstrated. Low temperature magneto-transport measurements of the quantum wells showed an onset of Shubnikov-deHaas oscillations at 0.2 Tesla,
corresponding to the quantum mobility of 50,000 cm2/Vs which is believed to be the highest reported to date. HAADF-STEM of epilayers grown, showed
abrupt interfaces while AFM was used to confirm a dramatic reduction in screw dislocation density on the surface. This work paves the way for investigation of
gate control and lithographically defined nanostructures necessary for scalable topological quantum computation on an InSb platform.
1 The authors would like to acknowledge the support of Microsoft Research Station Q at Santa Barbara.
9:00AM A45.00004 Strain Energy and Epitaxy Relation between Superconducting Thin Films
and Semiconductors1 , KLEA DHIMITRI, Department of Physics, Hunter College, NY , Department of Physics, City College of New York, NY,
JOSPEH YUAN, JAVAD SHABANI, Department of Physics, City College of New York, NY , Department of Physics, The Graduate Center, CUNY, NY
Existence of an epitaxy relation and domain matching between semiconductors and superconductors offer the ultimate flat and uniform interfaces. Pristine
interfaces are much needed for the realization of topological superconductivity and quantum computation. Motivated by recent studies on Al-InAs, we have
investigated the interface strain energies in two-dimension for a number of superconductors (e.g. Al and Pb) and semiconductors (e.g. InAs and Si). The
strain energy between each pair has been calculated and analyzed up to 100 configurations .Guided by these studies, thin films of Al (111), Al (110), Al (100)
on InAs (100), InAs (110), InAs (111) and Si have been grown by molecular beam epitaxy. Our numerical results are compared with details of crystal in-plane
directions derived from x-ray diffraction patterns and transmission electron microscope images.
1 We acknowledge support from Army Research Office and Air Force Office of Scientific Research.
9:12AM A45.00005 Microwave properties of epitaxial superconductor-semiconductor

interfaces1 , JOSEPH YUAN, Department of Physics, City College of CUNY, KLEA DHIMITRI, Department of Physics, Hunter College, CUNY, AARON
SOMOROFF, JESSE KANTER, JAVAD SHABANI, Department of Physics, City College of CUNY, SHABANI LAB TEAM A key challenge in fabrication of
hybrid semiconductor-superconductor devices is forming highly transparent contacts between the active electrons in the semiconductor and the superconducting
metal. It has been shown that a near perfect interface and a highly transparent contact can be achieved using epitaxial growth of aluminum on InAs [1]. We
have grown in-situ aluminum thin films on InAs (100), InAs (110), InAs (111), and Si (111) after oxide removal and regrowth. Guided by our numerical studies,
we have isolated the optimal growth orientations to minimize the strain energy at the interface. The interfaces are studied using x-ray diffraction patterns and
transmission electron microscope imaging. Field-effect Josephson junctions have been fabricated and studied in microwave regime. [1] Shabani et al. PRB 2016.
1 We acknowledge support from Army Research Office and Air Force Office of Scientific Research
9:24AM A45.00006 Experimental Observation of Topological Superconductivity and Majorana

Zero Modes on -Bi2 Pd Thin Films.1 , YANFENG LYU, Department of Physics, Tsinghua University, Beijing 100084, China By using
a cryogenic scanning tunneling microscope, we reveal a nodeless superconducting gap on epitaxial crystalline -Bi2 Pd films, which is much larger than that
of bulk superconducting -Bi2 Pd. The newly emerging superconducting gap is found to originate from Dirac-fermion enhanced parity mixing of the surface
pairing potential, thereby indicates topological superconductivity with spinless odd-parity pairing near the film surface. Majorana zero modes, supported by
such a superconducting state, are unequivocally identified by directly probing quasiparticle density of states within the vortex cores under magnetic field. The
superconductivity and Majorana zero modes are immune to intrinsic point and linear defects, characteristic of a time-reversal-invariant topological superconductor.
1 National
Science Foundation, Ministry of Science and Technology and Ministry of Education of China, the National Thousand-Young-Talents Program
and the Tsinghua University Initiative Scientific Research Program.
9:36AM A45.00007 Kerr effect from diffractive skew scattering in chiral px ipy
superconductors1 , ELIO KONIG, ALEX LEVCHENKO, University of Wisconsin-Madison We calculate the temperature dependent anomalous ac
Hall conductance H (, T ) for a two-dimensional chiral p-wave superconductor. This quantity determines the polar Kerr effect, as it was observed in Sr2 RuO4
[J. Xia et al., Phys. Rev. Lett. 97, 167002 (2006)]. We concentrate on a single band model with arbitrary isotropic dispersion relation subjected to rare, weak
impurities treated in the Born approximation. As we explicitly show by detailed computation, previously omitted contributions to extrinsic part of an anomalous
Hall response, physically originating from diffractive skew scattering on quantum impurity complexes, appear to the leading order in impurity concentration. By
direct comparison with published results from the literature we demonstrate the relevance of our findings for the interpretation of the Kerr effect measurements
in superconductors.
1 This
work was financially supported in part by NSF Grants No. DMR-1606517 and ECCS-1560732 and at U of Wisconsin by the Office of the Vice
Chancellor for Research and Graduate Education with funding from the Wisconsin Alumni Research Foundation.
9:48AM A45.00008 Topological superconductivity in an ultrathin, magnetically-doped topo-

logical insulator proximity coupled to a conventional superconductor1 , YOUNGSEOK KIM, TIMOTHY M. PHILIP,
MOON JIP PARK, MATTHEW J. GILBERT, University of Illinois at Urbana and Champaign, UNIVERSITY OF ILLINOIS AT URBANA AND CHAMPAIGN
TEAM As a promising candidate system to realize topological superconductivity (SC), 3D time-reversal invariant topological insulators (TI) proximity-coupled
to s-wave superconductors have been intensively studied. Recent experiments on proximity-coupled TI have shown that superconductivity may be induced in
ultrathin TI. One proposal to observe the topological SC in proximity-coupled ultrathin TI system is to add magnetic dopants to the TI2 . However, detailed
study on the impact of the experimental parameters on possible topological phase is sparse. In this work, we investigate ultrathin, magnetically-doped, proximity-
coupled TI in order to determine the experimentally relevant parameters needed to observe topological SC. We find that, due to the spin-momentum locked
nature of the surface states in TI, the induced s-wave order parameter within the surface states persists even at large magnitudes of the Zeeman energy, allowing
us to explore the system in parameter space. We elucidate the phase diagram as a function of: the hybridization gap, Zeeman energy, and chemical potential of
the TI system. Our findings provide a useful guide in choosing relevant parameters to facilitate the observation of topological SC in thin film TI-superconductor
hybrid systems.
1 National Science Foundation (NSF) under grant CAREER ECCS-1351871

2 PRB 92, 064520
10:00AM A45.00009 Thermoelectric transport through Majorana bound states and violation of
Wiedemann-Franz law1 , JUAN PABLO RAMOS-ANDRADE, Universidad Tecnica Federico Santa Mara, Valparaso, Chile, OSCAR AVALOS-
OVANDO, Ohio University, Athens, OH, USA, PEDRO ORELLANA, Universidad Tecnica Federico Santa Mara, Valparaso, Chile, SERGIO ULLOA, Ohio
University, Athens, OH, USA Our work model a system composed by two current leads and a one-dimensional topological nanowire (NW) hosting Majorana
bound states (MBS) at each edge and coupled between them with a strength M . The NW is coupled symmetrically to the leads at temperature difference T .
We study thermoelectric transport across the NW, for two different configurations: A) When only one MBS is connected to the leads and B) when both MBS
are connected to the leads. We find a noticeable violation of the Wiedemann-Franz law, which leads to obtaining sizable values of thermoelectric efficiency,
measured by the figure of merit, and also an M -independent behavior of the Seebeck coefficient for configuration A. We believe our findings could lead to
interesting thermoelectric-based Majorana detection devices.
[1] M. Leijnse, New J. Phys. 16, 015029 (2014).
[2] R. Lopez et al., Phys. Rev. B 89, 205418 (2014).
[3] J. P. Ramos-Andrade et al., Phys. Rev. B 94, 155436 (2016).
1 J.P.R.-A.
acknowledge support from scholarship CONICYT-Chile 21141034. P.A.O. acknowledges support from FONDECYT Grant 1140571 and
CONICYT ACT 1204. S.E.U. and O.A.-O. acknowledge support from NSF Grant DMR 1508325.
10:12AM A45.00010 Thermal transport in a superconducting/normal/superconducting topo-

logical insulator junction with mixed singlet and triplet pairing states1 , HAI LI, C. S. TING, University of Houston
In the frame of the Bogoliubov-de Gennes equation, we theoretically investigate the thermal transport properties in a superconducting/normal/superconducting
topological insulator junction with mixed singlet and triplet pairing states. Owing to the helical spin textures of the topological surface states, the thermal
conductance does not decay with the interface potential barrier. Remarkably, it is revealed that the thermal conductance is strongly sensitive to the components
of the pairing states. In the singlet state dominated regime, the thermal conductance profoundly depends on the phase deference and decays with increasing
the junction length. While for the triplet state dominated situation, the thermal conductance just oscillates with the junction length, but does not exhibit a
decaying envelop. Moreover, in the triplet state dominated regime the thermal conductance performs a negligible oscillating characteristic with respect to the
phase deference. These intriguing results would provide a novel approach for distinguishing the pairing states of the topological surface states.
1 This
work was supported by the Texas Center for Su- perconductivity at the University of Houston and the Robert A. Welch Foundation under Grant
No. E-1146.
10:24AM A45.00011 Disorder-enhanced topological protection and universal quantum critical-

ity in a spin-3/2 time-reversal invariant topological superconductor , SAYED ALI AKBAR GHORASHI, Department
of Physics and Texas center for superconductivity, University of Houston, SETH DAVIS, Department of Physics, Rice University, MATTHEW S. FOSTER,
Department of Physics and Rice center for Quantum Materials, Rice University We study spin-3/2 topological superconductors that have been proposed
as generalizations of Helium 3B, with potential applications to ultracold atoms and the half-Heusler compounds. A model with p-wave pairing has winding
number 4, and exhibits both linear and cubically dispersing surface bands. Via an RG analysis, we show that for a clean surface, interactions are in fact only
marginally relevant for an attractive coupling strength despite the cubic band van Hove singularity. Attractive interactions lead to a BCS-type instability that
spontaneously breaks time-reversal symmetry at the surface. By contrast, quenched disorder is a strongly relevant perturbation. Numerically, we show that
disorder drives the system to a stable fixed point of the RG flow governed by the same type of conformal field theory (CFT) that appears for spin-1/2 TSCs. In
particular, the critical behavior of the global density of states and the multifractality of the surface wavefunctions are entirely universal (independent of disorder
or band structure parameters, in agreement with CFT), and the system is stabilized against interactions. In this case, we conclude that topological protection
is enhanced by disorder.
10:36AM A45.00012 Laser-induced topological superconductivity in cuprate thin films , KAZUAKI

TAKASAN, AKITO DAIDO, NORIO KAWAKAMI, YOUICHI YANASE, Kyoto University We propose a possible way to realize topological superconductivity
with application of laser light to superconducting cuprate thin films. Applying Floquet theory to a model of d-wave superconductors with Rashba spin-orbit
coupling, we derive the effective model and discuss its topological nature. Interplay of the Rashba spin-orbit coupling and the laser light effect induces the
synthetic magnetic fields, thus making the system gapped. Then the system acquires the topologically non-trivial nature which is characterized by Chern number.
The synthetic magnetic fields do not create the vortices in superconductors, and thus the proposed scheme provides a promising way to dynamically realize a
topological superconductor in cuprates. We also discuss an experimental way to detect the signature.
10:48AM A45.00013 Momentum-space spin texture of a topological superconductor1 , ARNO

KAMPF, FLORIAN LODER, THILO KOPP, DANIEL BRAAK, Institue of Physics, University of Augsburg, Germany A conventional superconductor with
spin-orbit coupling turns into a topological superconductor beyond a critical strength of the Zeeman coupling. The spin-expectation values S(k) in momentum
space trace this transition via a characteristic change in the topological character of the spin texture within the Brillouin zone. At the transition the skyrmion
counting number switches from 0 to 1/2 identifying the topological superconductor via its meron-like spin texture. The change in the skyrmion counting number
is crucially controlled by singular points of the map S(k)/|S(k)| from the Brillouin zone, i.e. a torus, to the unit sphere. The complexity of this spin-map is
discussed at zero temperature as well as for the extension to finite temperatures.
1 Supported by the DFG through TRR 80

Session A46 GQI GSNP: Entanglement in Open Quantum Systems 393 - Stephanie Wehner, Delft
University of Technology
8:00AM A46.00001 Fluctuation relations and Maxwells demon in a circuit QED setup , YASUNOBU
NAKAMURA, Univ of Tokyo, RIKEN CEMS The recent progress in information thermodynamics has resolved the paradox of Maxwells demon and clarified
the relationship between the information and the entropy [1]. Its extension to quantum mechanical systems has also attracted much interest, and experimental
demonstrations are awaited. Circuit QED systems offer the following tools suitable for investigating the properties of a quantum system coupled with a controlled
environment: (i) a well-controlled qubit with a long coherence time, (ii) dispersive readout allowing high-fidelity quantum nondemolition measurement, and (iii)
fast feedback control. We first apply the so-called two-measurement protocol (TMP) to a superconducting transmon qubit in a microwave cavity and study
how the decoherence affects the nonequilibrium thermodynamic relations [2]. Next, we implement Maxwells demon in the circuit QED system by introducing a
feedback loop and confirm the fluctuation relation including the effect of the information obtained in the feedback process [3]. These results constitute a first
step towards quantum thermodynamics in circuit QED systems. [1] J. M. R. Parrondo, J. M. Horowitz, and T. Sagawa, Nature Phys. 11, 131 (2015). [2] J.
Pekola et al., Phys. Rev. E 91, 062109 (2015). [3] K. Funo, Y. Murashita, and M. Ueda, New J. Phys. 17, 075005 (2015).
8:36AM A46.00002 Quantum resource theory of non-stabilizer states in the one-shot regime1
, MEHDI AHMADI, HOAN DANG, GILAD GOUR, BARRY SANDERS, Univ of Calgary Universal quantum computing is known to be impossible using only
stabilizer states and stabilizer operations. However, addition of non-stabilizer states (also known as magic states) to quantum circuits enables us to achieve
universality. The resource theory of non-stablizer states aims at quantifying the usefulness of non-stabilizer states. Here, we focus on a fundamental question in
this resource theory in the so called single-shot regime: Given two resource states, is there a free quantum channel that will (approximately or exactly) convert
one to the other?. To provide an answer, we phrase the question as a semidefinite program with constraints on the Choi matrix of the corresponding channel.
Then, we use the semidefinite version of the Farkas lemma to derive the necessary and sufficient conditions for the conversion between two arbitrary resource
states via a free quantum channel.
1 BCS appreciates financial support from Alberta Innovates, NSERC, Chinas 1000 Talent Plan and the Institute for Quantum Information and Matter.
8:48AM A46.00003 Characterization of the propagation of local observables under matchgate

evolution1 , ADRIAN CHAPMAN, AKIMASA MIYAKE, University of New Mexico We present a classically efficient algorithm to exactly propagate
the support of a local observable under Heisenberg evolution by a nearest-neighbor matchgate circuit. Support propagation is quantified by the Lieb-Robinson
commutator norm, whose time evolution admits an efficient classical simulation by our algorithm. This is surprising in light of the fact that the Heisenberg
evolution of the local observable itself cannot even be stored efficiently by a classical computer in the worst case. We apply our result to the study of propagation
through a spin chain in the presence of locally fluctuating disorder and examine several interesting features of our numerical results.
1 This work was supported in part by National Science Foundation Grant No. PHY- 1521016.
9:00AM A46.00004 Quantum Entanglement in Jaynes-Cummings Model and its applications

, SAMINA MASOOD, University of Houston-Clear Lake Quantum entanglement in Jaynes-Cummings model with two atoms and two photons have been
studied. This study is extended to larger systems with more atoms and more photons. This quantum entanglement can affect the cavity losses and may be
applied to quantum computers or quantum information systems.
9:12AM A46.00005 Fast Entanglement Establishment via Local Dynamics for Quantum Re-
peater Networks1 , LASZLO GYONGYOSI, Budapest University of Technology and Economics, Hungarian Academy of Sciences, SANDOR IMRE,
Budapest University of Technology and Economics Quantum entanglement is a necessity for future quantum communication networks, quantum internet,
and long-distance quantum key distribution. The current approaches of entanglement distribution require high-delay entanglement transmission, entanglement
swapping to extend the range of entanglement, high-cost entanglement purification, and long-lived quantum memories. We introduce a fundamental protocol
for establishing entanglement in quantum communication networks. The proposed scheme does not require entanglement transmission between the nodes,
high-cost entanglement swapping, entanglement purification, or long-lived quantum memories. The protocol reliably establishes a maximally entangled system
between the remote nodes via dynamics generated by local Hamiltonians. The method eliminates the main drawbacks of current schemes allowing fast entangle-
ment establishment with a minimized delay. Our solution provides a fundamental method for future long-distance quantum key distribution, quantum repeater
networks, quantum internet, and quantum-networking protocols.
1 This work was partially supported by the GOP-1.1.1-11-2012-0092 project sponsored by the EU and European Structural Fund, by the Hungarian
Scientific Research Fund - OTKA K-112125, and by the COST Action MP1006.
9:24AM A46.00006 Entanglement control in two interacting qubits coupled to a radiation field
, GEHAD SADIEK, Department of Applied Physics and Astronomy, Univerity of Sharjah, Sharjah 27272, UAE, M. SEBAWEH ABDULLAH, Department of
Mathematics, King Saud University, Riyadh 11451, Saudi Arabia, WIAM ALDREES, Department of Physics, King Saud University, Riyadh 11451, Saudi Arabia
The interaction between a quantum system and a bosonic field has been one of the central problems in physics. It manifests itself in many different systems
of interest such as atoms, ions, molecules and quantum dots coupled to radiation fields in cavity QED, which all are of special interest for quantum information
processing. The coupling between a two-level quantum system and a bosonic field is best described by the Rabi model (1936), which is not analytically solvable.
Latter, the Jaynes-cummings model (JCM)(1963) presented a solution using the rotated wave approximation. Since then, most of the investigations have
focused on the coupling between multiple quantum systems at one hand and radiation fields at the other hand, ignoring the possible coupling between the
quantum systems themselves. We consider two interacting two-level quantum systems (qubits) coupled to a single-mode quantized field, where we present an
analytic solution for the problem. We show the impact of the coupling between the two quantum systems on the different properties of the composite system,
such as the entanglement and the collapse-revival phenomenon. The interplay between the qubit-qubit coupling and the qubit-radiation coupling is investigated
thoroughly.
9:36AM A46.00007 Entanglement-assisted state discrimination and entanglement preservation

, OZENC GUNGOR, Case Western Reserve Univ, SADI TURGUT, Middle East Technical Univ In this study, the following scenario is considered: there are
two qubits possessed by two parties at different locations. Qubits have been prepared in one of a maximum of four, mutually-orthogonal, entangled states and the
parties wish to distinguish between the states by using local operations and classical communication. Although in general it is not possible to distinguish between
four arbitrary states, the parties can spend some pre-shared entanglement to achieve perfect discrimination between four qubit states and can also preserve the
entanglement of the states after discrimination. This is shown by employing the theory of majorization and the connections between entanglement transformations
and state discrimination protocols. References: O. Gungor, S. Turgut, Entanglement-assisted state discrimination and entanglement preservation, Physical
Review A 94, 032330 (2016) and references in.
9:48AM A46.00008 Momentum-Space Entanglement and Loschmidt Echo in Luttinger Liquids

after a Quantum Quench , REX LUNDGREN, Joint Quantum Institute, University of Maryland/NIST, BALZS DRA, Budapest University of
Technology and Economics, MARK SELOVER, The University of Texas at Austin, FRANK POLLMANN, Max-Planck-Institut fr Physik komplexer Systeme
Luttinger liquids (LLs) arise by coupling left- and right-moving particles through interactions in one dimension. This most natural partitioning of LLs is
investigated by the momentum-space entanglement after a quantum quench using analytical and numerical methods. We show that the momentum-space
entanglement spectrum of a LL possesses many universal features both in equilibrium and after a quantum quench. The largest entanglement eigenvalue is
identical to the Loschmidt echo, i.e., the overlap of the disentangled and final wave functions of the system. The second largest eigenvalue is the overlap of
the first excited state of the disentangled system with zero total momentum and the final wave function. The entanglement gap is universal both in equilibrium
and after a quantum quench. The momentum-space entanglement entropy is always extensive and saturates fast to a time independent value after the quench,
in sharp contrast to a spatial bipartitioning. Ref: Phys. Rev. Lett. 117, 010603 (2016)
10:00AM A46.00009 Universal structure of volume-law entanglement in isolated quantum
systems , SHO SUGIURA, HIROYUKI FUJITA, YUYA NAKAGAWA, Institute for Solid State Physics, University of Tokyo, MASATAKA WATANABE,
Kavli Institute for the Physics and Mathematics of the Universe, University of Tokyo In broad classes of pure quantum states, their entanglements increases in
propotional to their subsystem size. This property is called the volume-law of entanglement. For example, excited energy eigenstates and states after quantum
quenches obey the volume-law. However, when the subsystem size is close to the half of the size of the system, the entanglement deviates from the volume-law.
We reveal its general behavior. In this talk, We focus on Renyi entropies, especially, 2nd Renyi entropy. We will analyze the volume-law of Renyi entropies
using the thermal pure quantum states and obtain their exact behaviors. Our results are so universal that entanglement structures in many kinds of equilibrium
states are explained by it.
10:12AM A46.00010 Quantum Fisher Information as a function response to a weak external

perturbation1 , FERNANDO ROJAS, JESUS A. MAYTORENA, Center of Nanoscience and Nanotechnology-UNAM, Ensenada Baja Californica 22800
Mxico The quantum fisher information (QFI) is known as a good indicator of entanglement in a multipartite systems. In this work we show that it can be
treated as an induced response to an external field, in the same spirit of the usual linear response theory, with respect to a linear combination of observables of
each subsystem. We derive an expression for a corresponding linear dynamical susceptibilitywhich contains relevant information about entanglement properties
of a multipartite system. This approach is applied to investigate the hybrid entanglement in the driven Jaynes-Cummings model. The Fisher susceptibility
response function is obtained and allows us to characterize the changes on quantum correlations between the qubit and photon states, in terms of the driving
frequency, atom-field coupling, and temperature.
1 We acknowledge financial support from DGAPA PAPPIT IN105717
10:24AM A46.00011 N multipartite GHZ states in quantum networks1 , VALENTINA CAPRARA VIVOLI,
STEPHANIE WEHNER, QuTech, Delft University of Technology Nowadays progress in experimental quantum physics has brought to a significant control
on systems like nitrogen-vacancy centres, ion traps, and superconducting qubit clusters. These systems can constitute the key cells of future quantum networks,
where tasks like quantum communication at large scale and quantum cryptography can be achieved. It is, though, still not clear which approaches can be
used to generate such entanglement at large distances using only local operations on or between at most two adjacent nodes. Here, we analyse three protocols
that are able to generate genuine multipartite entanglement between an arbitrary large number of parties. In particular, we focus on the generation of the
Greenberger-Horne-Zeilinger state. Moreover, the performances of the three methods are numerically compared in the scenario of a decoherence model both in
terms of fidelity and entanglement generation rate.
1 V.C.V. is founded by a NWO Vidi grant, and S.W. is founded by STW Netherlands
10:36AM A46.00012 Quantum Speed Limit in the Thermal Spin-Boson System with and
without Tunneling.1 , SHAHRAM DEHDASHTI, College of Information Science and Electronic Engineering, Zhejiang University, Hangzhou 310027,
China., M BAGHERI HAROUNI, Department of Physics, Faculty of Science, University of Isfahan, Isfahan, 81746-73441, Iran, A MAHDIFAR, Department of
Physics, Faculty of science, Shahrekord University, Shahrekord, 88186-34141, Iran, H WANG, Z XU, Ocean College, Zhejiang University, Hangzhou 310058,
China., B MIRZA, Department of Physics, Isfahan University of Technology, Isfahan 84156-83111, Iran, J SHEN, H CHEN, College of Information Science and
Electronic Engineering, Zhejiang University, Hangzhou 310027, China. In this study, we study the spin-bosonic model, with and without tunneling terms, in
detail. The spin-bosonic model without tunneling is studied by using the thermofield dynamics approach. By considering temperature, we show that states of
the environment, while they become entangled with system, approach thermal coherent states with different phases. In addition, by considering the tunneling
term, we study the interplay of the environmental cut-off frequency as well as the impacts of environmental temperature on the quantum speed limit in both
cases, i.e., spin-boson system with and without tunneling term.
1 This work was sponsored by the National Natural Science Foundation of China under Grants No. 61550110245.
10:48AM A46.00013 Probability Distributions for Random Quantum Operations1 , KEVIN SCHULTZ,
Johns Hopkins University Applied Physics Lab Motivated by uncertainty quantification and inference of quantum information systems, in this work we draw
connections between the notions of random quantum states and operations in quantum information with probability distributions commonly encountered in the
field of orientation statistics. This approach identifies natural sample spaces and probability distributions upon these spaces that can be used in the analysis,
simulation, and inference of quantum information systems. The theory of exponential families on Stiefel manifolds provides the appropriate generalization to
the classical case. Furthermore, this viewpoint motivates a number of additional questions into the convex geometry of quantum operations relative to both the
differential geometry of Stiefel manifolds as well as the information geometry of exponential families defined upon them. In particular, we draw on results from
convex geometry to characterize which quantum operations can be represented as the average of a random quantum operation.
1 This
project was supported by the Intelligence Advanced Research Projects Activity via Department of Interior National Business Center contract
number 2012-12050800010.

Session A47 GMAG DMP FIAP: Magnetization Dynamics I: Ultrafast and Switching 394 - Andrew
Berger, NIST
8:00AM A47.00001 Direct detection of the spin precession of a pure AC spin current using
synchrotron x-rays , Z. Q. QIU, University of California at Berkeley Despite the great progress in spin-current research, the detection of spin-
current has mostly remained indirect by measuring the induced effect of spin-current (e.g., inversed spin Hall effect) that could sometimes generate ambiguous
interpretations. By synchronizing a microwave waveform with synchrotron x-ray pulses, we directly probed the spin precession of a pure AC spin-current using
pump-probe X-ray Magnetic Circular Dichroism (XMCD). In this experiment, the ferromagnetic resonance of a Py layer in Py/Cu/CuMn/Cu/Co pumps an AC
spin-current into the Cu/CuMn/Cu spacer layer and the ferromagnetic Co layer. The x-ray pulses, whose frequency is synchronized with the spin precession
frequency, then probe element by element of the spin precessions of the CuMn and Co layers. The AC XMCD signal unambiguously identified the ac spin current
in the paramagnetic CuMn layer. In addition, phase-resolved measurement identified a bipolar phase behavior of the Co spin precession which is a finger print
of spin-current generated spin precessions.
8:36AM A47.00002 Exploration of spintronic heterostructures for broadband terahertz
generation1 , EVAN JASPER, M.T. WARREN, T.T. MAI, J. BRANGHAM, F. YANG, R. VALDES AGUILAR, Department of Physics, The Ohio
State University. Columbus, OH 43210. The generation of terahertz (THz) radiation for research purposes has historically been dominated by three tech-
niques: photoconductive antennas, optical rectification in optical nonlinear media (ZnTe, GaP, DAST, etc.), and laser-induced air-based plasma THz emission.
Each technique offers tradeoffs between signal-to-noise, power, bandwidth, ease of generation, and cost. Recently a new technique has been developed which
utilizes the inverse spin Hall effect in a spintronic heterostructure to transform a laser-induced spin-polarized charge current into a transverse charge current
and thereby emit a THz pulse. The THz pulses generated by these heterostructures have a broad bandwidth comparable to that offered by air-based plasma
techniques, and a power conversion efficiency, low emitter cost, and ease of use similar to that offered by optical rectification in ZnTe. We have measured THz
emission of a heterostructure of W|CoFe|Pt grown on MgO with an applied in-plane magnetic field, and will report on further exploration of this class of THz
emitter.
1 Support provided by OSUs Institute of Materials Research EMR-G00019
8:48AM A47.00003 Terahertz emission from ultrafast spin-charge current at a Rashba interface
, QI ZHANG, MATTHIAS BENJAMIN JUNGFLEISCH, Argonne Natl Lab, WEI ZHANG, Oakland University, JOHN E. PEARSON, HAIDAN WEN, AXEL
HOFFMANN, Argonne Natl Lab Ultrafast broadband terahertz (THz) radiation is highly desired in various fields from fundamental research in condensed
matter physics to bio-chemical detection. Conventional ultrafast THz sources rely on either nonlinear optical effects or ultrafast charge currents in semiconductors.
Recently, however, it was realized that ultrabroad-band THz radiation can be produced highly effectively by novel spintronics-based emitters that also make
use of the electrons spin degree of freedom 1 . Those THz-emitters convert a spin current flow into a terahertz electromagnetic pulse via the inverse spin-Hall
effect. In contrast to this bulk conversion process, we demonstrate here that a femtosecond spin current pulse launched from a CoFeB layer can also generate
terahertz transients efficiently at a two-dimensional Rashba interface between two non-magnetic materials, i.e., Ag/Bi. Those interfaces have been proven to
be efficient means for spin- and charge current interconversion 2,3 .
1 T.Kampfrath et al., Nat. Nanotechnol. 8, 256 (2013).

2 W. Zhang et al., J. Appl. Phys. 117, 17C727 (2015).
3 M. B. Jungfleisch et al., Phys. Rev. B 93, 224419 (2016).
9:00AM A47.00004 THz-Driven Ultrafast Spin-Lattice Scattering in Amorphous Metallic Fer-

romagnets , STEFANO BONETTI, Stockholm University, MATTHIAS HOFFMANN, SLAC National Accelerator Laboratory, MENG-JU SHER, ZHAO
CHEN, Stanford University, SEE-HUN YANG, MAHESH SAMANT, IBM Almaden Research Center, STUART PARKIN, Max-Planck Institut fr Mikrostruk-
turphysik, HERMANN DRR, SLAC National Accelerator Laboratory We use single-cycle THz fields and the femtosecond magneto-optical Kerr effect to,
respectively, excite and probe the magnetization dynamics in two thin-film ferromagnets with different lattice structures: crystalline Fe and amorphous CoFeB.
We observe Landau-Lifshitz-torque magnetization dynamics of comparable magnitude in both systems, but only the amorphous sample shows ultrafast demagne-
tization caused by the spin-lattice depolarization of the THz-induced ultrafast spin current. Quantitative modeling shows that such spin-lattice scattering events
occur on similar time scales than the conventional spin conserving electronic scattering ( 30 fs). This is significantly faster than optical laser-induced demag-
netization. THz conductivity measurements point towards the influence of lattice disorder in amorphous CoFeB as the driving force for enhanced spin-lattice
scattering.
9:12AM A47.00005 Ultrafast spin dynamics and switching via the spin transfer torques in
antiferromagnet with weak ferromagnet , T. H. KIM, Gwangju Institute of Science and Technology (GIST), Republic of Korea, P.
GRUENBERG, Gruenberg Center for Magnetic Nanomaterials, GIST, Republic of Korea, S. H. HAN, Mokpo National University, Republic of Korea, B. K.
CHO, GIST, Republic of Korea The spin-torque driven dynamics of the antiferromagnet with canted moments was investigated analytically based on the
Landau-Lifshitz-Gilbert-Slonczewski equation with the antiferromagnetic (l) and ferromagnetic (m) order parameters. Although Dzyaloshinskii-Moriya (DM)
torque splits the degenerate resonant mode into Sigma-mode and Gamma-mode, the equation of motion was found to be described by 2-dimansional pendulum
model of l as like simple antiferromagnet. Because l is coupled to m, the close examination of m leads both to reveal ls dynamics and to estimate DM energy.
For example, the second harmonic of resonant frequency, together with the resonant frequency softening phenomenon, is the evidence for the non-linear behavior
of l. The precessional ellipticity of m in Sigma-mode determines the DM energy through the following relation; my /mx sigma /D where sigma is resonant
frequency in Sigma-mode. Finally, we discuss magnetization reversal efficiency by varying DM energy, anisotropy barrier and damping.
9:24AM A47.00006 Thermal noise model of antiferromagnetic dynamics: A macroscopic

approach1 , XILAI LI, YURIY SEMENOV, KI WOOK KIM, North Carolina State Univ In the search for post-silicon technologies, antiferromag-
netic (AFM) spintronics is receiving widespread attention. Due to faster dynamics when compared with its ferromagnetic counterpart, AFM enables ultra-fast
magnetization switching and THz oscillations. A crucial factor that affects the stability of antiferromagnetic dynamics is the thermal fluctuation, rarely consid-
ered in AFM research. Here, we derive from theory both stochastic dynamic equations for the macroscopic AFM Neel vector (L-vector) and the corresponding
Fokker-Plank equation for the L-vector distribution function. For the dynamic equation approach, thermal noise is modeled by a stochastic fluctuating magnetic
field that affects the AFM dynamics. The field is correlated within the correlation time and the amplitude is derived from the energy dissipation theory. For the
distribution function approach, the inertial behavior of AFM dynamics forces consideration of the generalized space, including both coordinates and velocities.
Finally, applying the proposed thermal noise model, we analyze a particular case of L-vector reversal of AFM nanoparticles by voltage controlled perpendicular
magnetic anisotropy (PMA) with a tailored pulse width.
1 This work was supported, in part, by SRC/NRI SWAN.
9:36AM A47.00007 All-optical switching by domain wall motion in Co/Pd superlattices with
a high-repetition-rate laser , FARZANEH HOVEYDA, ERICH HOHENSTEIN, SERBAN SMADICI, Univ of Louisville All-optical switching
(AOS) of magnetization with femtosecond laser pulses has been demonstrated in ferri- and ferromagnetic materials. Current models mostly correlate ultrafast
reversal with the uniform rotation of magnetization. In addition, while single-pulse switching in ferrimagnets has been reported, AOS in ferromagnetic Co/Pt
has also been observed with overlapping pulses. This suggests the possibility to initiate a magnetization reversal with a high repetition rate laser. In our work,
ferromagnetic Co/Pd superlattices, deposited by e-beam evaporation, were scanned under a high repetition rate Ti:Sapphire laser beam. Imaging with polarizing
and magnetic force microscopes confirmed that AOS was attained. Intriguingly, measurements with a chopped beam showed a few ms delay before the reversed
domains become visible. These domains gradually expanded by domain wall motion. We explain the delay with heat accumulation due to the high-repetition-rate
laser pulses. The heat accumulation introduces in-plane thermal gradients, which apply forces on the magnetic domain walls. This suggests a model of the
observed reversal by thermally driven domain wall motion.
9:48AM A47.00008 A powerful and alternative model for all-optical spin switching1 , GUOPING
ZHANG, YIHUA BAI, Indiana State University, THOMAS F GEORGE, University of Missouri-St. Louis All-optical spin switching (AOS) has attracted
enormous attention. Its underlying mechanism has been under intense debate. A few promising mechanisms include pure heating, inverse Faraday effect,
magnetic circular dichroism, sublattice exchange interactions and others. However, the laser only interacts with a magnetic medium within the laser pulse
duration, and how the helicity is injected into the system is crucial to understanding AOS. Here we propose a far more powerful but much simpler model that
is able to explain varieties of switching in both ferromagnets and ferrimagnets. We show that it is the laser-induced optical spin-orbit torque that leads to the
spin reversal. The dynamics can be very long if a weak exchange interaction is used. This is the case in rare-earth transition metal alloys. Our theory opens a
new door to understanding the intricate switching and may have some important impact in future magnetic storage technology. (1) G. P. Zhang, Y. H. Bai
and T. F. George, Switching ferromagnetic spins by an ultrafast laser pulse: Emergence of giant optical spin-orbit torque, Europhys. Lett. 115, 57003 (2016).
(2) G. P. Zhang , T. Latta, Z. Babyak, Y. H. Bai and T. F. George, Mod. Phys. Lett. B 30, 1630005 (2016) 1630005.
1 solely supported by the U.S. Department of Energy under Contract No. DE-FG02-06ER46304
10:00AM A47.00009 A fast time-dependent density functional theory method for ultrafast
magnetic dynamics induced by laser , ZHANGHUI CHEN, LIN-WANG WANG, Lawrence Berkeley Natl Lab Ultrafast demagnetization
has attracted a thriving interest, but the fundamental mechanism is still intensively debated. We present a fast real-time time-dependent density functional
theory method to investigate the ultrafast spin dynamics induced by laser in nickel bulk and clusters. The Hamiltonian considers non-collinear magnetic
moment, spin-orbital coupling, electron-phonon and electron-photon interaction. An accelerated method with leapfrog prediction of charge matrix is used to
solve the time-evolving equation. We have observed remarkable energy gain from laser and spin demagnetization that consists of one time-lag stage and one
fast demagnetization stage followed by one slow demagnetization stage. The evolution and conservation of angular momentum show that laser induces a large
change of electron orbital angular momentum, which supplies part of the spin moment loss by spin-orbital coupling. Another reservoir from ions also plays
important role in demagnetization through rapid electron-ion exchange interaction. Finally, further demonstrations are shown for the impact of initial ionic
random dynamic and laser parameters, which helps understand the gap between theory and experiment as well as the thermal driving.
10:12AM A47.00010 TDDFT studies of Spin-Flip and Spin-Current Ultrafast Demagnetization

, PETER ELLIOTT, KEVIN KRIEGER, J. KAY DEWHURST, SANGEETA SHARMA, E.K.U. GROSS, Max-Planck Institute of Microstructure Physics We
apply the ab-initio simulation method of time dependent density functional theory (TDDFT) to shed light on the underlying physics of ultrafast demagnetization
in ferromagnetic materials due to intense laser pulses. A key finding of our previous work is that spin-flips due to the spin-orbit interaction (SOI) can be
responsible for ultrafast loss of moment, under the right circumstances. In this work we compare the loss of moment due to 1) spin transport (i.e. transport
of the moment from a ferromagnetic layer into a substrate) and 2) spin-flip SOI demagnetization happening in the magnetic layer itself. For the interfaces we
study, we find that both processes contribute equally to the demagnetization of the ferromagnet. Furthermore we predict that if the substrate has strong SOI
character (e.g. Pt), there can even be SOI type demagnetization of the moment that was transported into the substrate.
10:24AM A47.00011 Simulation of Ultrafast Spin-Dependent Hot-Electron Transport in Metal-

lic Multilayers1 , DENNIS NENNO, MARIUS WEBER, HANS CHRISTIAN SCHNEIDER, Kaiserslautern University of Technology Spin currents in
metallic heterostructures can play an important role in connection with ultrafast demagnetization in ferromagnetic materials, as optically excited hot electrons
contribute to the non-equilibrium magnetization over the whole range of a multilayer structure. Here, we present our results on two approaches to this problem.
First, we apply the Boltzmann transport equation in the homogeneous metal part of a ferromagnet/metal-bilayer and determine the microscopic distribution
function of the spin-polarized hot carriers excited in an adjacent magnetic layer. To solve the Boltzmann equation, we reduce the computational domain to an
effectively two-dimensional phase space. Carrier-carrier scattering and interactions with phonons are included at the level of a relaxation-time approximation.
We have also derived semi-classical equations of motion for the carriers using a particle-in-cell approach. With this approach, we calculate the dynamics of the
electrons travelling through the whole bilayer structure, using as input velocities and electronic lifetimes from ab-initio calculations.
D. M. Nenno, S. Kaltenborn and H. C. Schneider, Phys. Rev. B 94, 115102 (2016)
1 Work supported by SFB/TRR 173 Spin+X and the Graduate School of Excellence MAINZ.
10:36AM A47.00012 Nonreciprocal propagation of surface acoustic waves in Ni/LiNbO3 , RYO

SASAKI, YOICHI NII, YUSUKE IGUCHI, YOSHINORI ONOSE, Department of Basic Science, University of Tokyo We investigated surface acoustic wave
propagation in a Ni/LiNbO3 hybrid device. We found that the absorption and phase velocity are dependent on the sign of the wave vector, which indicates that
the surface acoustic wave propagation has nonreciprocal characteristics induced by simultaneous breaking of time reversal and spatial inversion symmetries. The
nonreciprocity was reversed by 180 rotation of the magnetic field. The origin of the nonreciprocity is ascribed to interference of shear-type and longitudinal-type
magnetoelastic couplings.

Session A48 GMAG DMP: Frustrated Magnetism: Kitaev Model 395 - Masafumi Udagawa, Gakushuin
University
8:00AM A48.00001 Magnetic Phase Diagram of -RuCl3 , JENNIFER SEARS, YOUNG-JUNE KIM, University of
Toronto, YANG ZHAO, JEFFREY LYNN, NIST Center for Neutron Research The layered honeycomb material -RuCl3 is thought to possess unusual
magnetic interactions including a strong bond-dependent Kitaev term, offering a potential opportunity to study a material near a well understood spin liquid
phase. Although this material orders magnetically at low temperatures and is thus not a realization of a Kitaev spin liquid, it does show a broad continuum
of magnetic excitations reminiscent of that expected for the spin liquid phase. It has also been proposed that a magnetic field could destabilize the magnetic
order in this material and induce a transition into a spin liquid phase. Low temperature magnetization and specific heat measurements in this material have
suggested a complex magnetic phase diagram with multiple unidentified magnetic phases present at low temperature. This has provided motivation for our work
characterizing the magnetic transitions and phase diagram in -RuCl3 . I will present detailed bulk measurements combined with magnetic neutron diffraction
measurements to map out the phase diagram and identify the various phases present.
8:12AM A48.00002 Breakdown of Spin-Waves in Anisotropic Magnets: Spin Dynamics in -
RuCl3 , STEPHEN WINTER, KIRA RIEDL, Institut fur Theoretische Physik, Frankfurt, ANDREAS HONECKER, Laboratoire de Physique Thorique et
Modlisation, Universit de Cergy-Pontoise, ROSER VALENTI, Institut fur Theoretische Physik, Frankfurt -RuCl3 has recently emerged as a promising
candidate for realizing the hexagonal Kitaev model in a real material. Similar to the related iridates (e.g. Na2 IrO3 ), complex magnetic interactions arise from a
competition between various similar energy scales, including spin-orbit coupling (SOC), Hunds coupling, and crystal-field splitting. Due to this complexity, the
correct spin Hamiltonians for such systems remain hotly debated. For -RuCl3 , a combination of ab-initio calculations, microscopic considerations, and analysis
of the static magnetic response have suggested off-diagonal couplings (, 0 ) and long-range interactions in addition to the expected Kitaev exchange (1,2).
However, the effect of such additional terms on the dynamic response remains unclear.
In this contribution, we discuss the recently measured inelastic neutron scattering response in the context of realistic proposals for the microscopic spin
Hamiltonian. We conclude that the observed scattering continuum, which has been taken as a signature of Kitaev spin liquid physics, likely persists over a broad
range of parameters.
(1) S. M. Winter, et al, PRB 93, 214431 (2016).
(2) R. Yadav, et al, arXiv:1604.04755 (2016).
(3) A. Banerjee, et al, arXiv:1609.00103 (2016).
8:24AM A48.00003 Raman and electronic transport characterization of few- and single-layer-
thick -RuCl3 , BOYI ZHOU, ERIK HENRIKSEN, Washington Univ The layered magnetic semiconductor -RuCl3 , having a honeycomb lattice of
spin-1/2 moments, has been identified as a potential candidate material to realize the Kitaev quantum spin liquid. In particular, bulk RuCl3 crystals have been
studied and found to be on the cusp of manifesting QSL behavior [1]. As the QSL is primarily a two-dimensional phenomenon, and since the layers of RuCl3
are weakly coupled, we propose to create and study a 2D spin-1/2 honeycomb system by isolating single sheets. Here we report the exfoliation of RuCl3 down
to few- and single-layer-thick samples, which we characterize by Raman spectroscopy and atomic force microscopy at room temperature. We will also report
our progress on measurements of basic electronic transport properties in the 2D RuCl3 system by controlling the chemical potential via gating in a field-effect
configuration. [1] A. Banerjee et al, Nature Materials 15, 733 (2016).
8:36AM A48.00004 Magnetic Majorana Fermions , RODERICH MOESSNER, MPI-PKS Dresden Condensed matter sys-
tems provide emergent mini-universes in which quasiparticles may exist which do not correspond to any experimentally detected elementary particle. Topological
quantum materials have been particularly productive in this regard, with the present search focussing on Majorana fermions, known theoretically already for
decades. Here, we discuss manifestations of magnetic Majorana fermions in the Kitaev model. We place particular emphasis on their fate when perturbations,
such as Heisenberg terms, are added to the ideal model system, and address experimental signatures of their vestiges in phases adjacent to the spin liquid.
9:12AM A48.00005 Comprehensive study of the dynamics of a classical Kitaev Spin Liquid
, ANJANA SAMARAKOON, Univ of Virginia and ORNL, ARNAB BANERJEE, ORNL, CRISTIAN BATISTA, Univ. of Tennessee; ORNL, YOSHITOMO
KAMIYA, RIKEN, Japan, ALAN TENNANT, STEPHEN NAGLER, ORNL Quantum spin liquids (QSLs) have achieved great interest in both theoretical and
experimental condensed matter physics due to their remarkable topological properties. Among many different candidates, the Kitaev model on the honeycomb
lattice is a 2D prototypical QSL which can be experimentally studied in materials based on iridium or ruthenium. Here we study the spin-1/2 Kitaev model
using classical Monte-Carlo and semiclassical spin dynamics of classical spins on a honeycomb lattice. Both real and reciprocal space pictures highlighting the
differences and similarities of the results to the linear spin wave theory will be discussed in terms dispersion relations of the pure-Kitaev limit and beyond.
Interestingly, this technique could capture some of the salient features of the exact quantum solution of the Kitaev model, such as features resembling the
Majorana-like mode comparable to the Kitaev energy, which is spectrally narrowed compared to the quantum result, can be explained by magnon excitations
on fluctuating onedimensional manifolds (loops). Hence the difference from the classical limit to the quantum limit can be understood by the fractionalization
of a magnon to Majorana fermions. The calculations will be directly compared with our neutron scattering data on -RuCl3 which is a prime candidate for
experimental realization of Kitaev physics.
9:24AM A48.00006 Liquid-Liquid Transition in Kitaev Magnets Driven by Spin Fractional-

ization , JOJI NASU, Tokyo Institute of Technology, YASUYUKI KATO, JUNKI YOSHITAKE, University of Tokyo, YOSHITOMO KAMIYA, RIKEN,
YUKITOSHI MOTOME, University of Tokyo While phase transitions between magnetic analogs of three states of matter a long-range ordered state,
paramagnet, and spin liquid have been extensively studied, the possibility of liquid-liquid transitions, namely, between different spin liquids, remains elusive.
By introducing the Ising coupling into the honeycomb Kitaev model with bond asymmetry, we discover that the Kitaev spin liquid becomes a bond-nematic
quantum paramagnet before magnetically ordered. The phase transition between the two liquid-like states with different topological nature is of first order, driven
by delocalization of the Z2 gauge fluxes, and persists to a critical point at finite temperature located inside the regime where quantum spins are fractionalized.
It is suggested that similar transitions may occur in other perturbed Kitaev magnets with bond asymmetry.
9:36AM A48.00007 Density wave like transport anomalies in surface doped Na2 IrO3 1 , YOGESH
SINGH, KAVITA MEHLAWAT, Indian Institute of Science Education and Research Mohali, India We report that the surface conductivity of Na2 IrO3 crystal is
extremely tunable by high energy Ar plasma etching and can be tuned from insulating to metallic with increasing etching time. Temperature dependent electrical
transport for the metallic samples show signatures of first order phase transitions which are consistent with charge or spin density wave like phase transitions
recently predicted theoretically. Additionally, grazing-incidence small-angle x-ray scattering (GISAXS) reveal that the room temperature surface structure of
Na2 IrO3 does not change after plasma etching.
1 YS acknowledges DST, India for support through Ramanujan Grant SR/S2/RJN-76/2010 and through DST grant SB/S2/CMP-001/2013.
9:48AM A48.00008 Dynamical properties of fractional excitations in Kitaev spin liquids , MASA-
FUMI UDAGAWA, Gakushuin University, Tokyo, Japan Recently, Kitaev model is drawing a considerable interest as a new platform to study quantum spin
liquid, and a number of compounds have been proposed as candidates to realize this novel state of matter. The Kitaev spin liquids host unusual excitations:
spins are fractionalized into Majorana fermions and Z2 vortices, and the latter behave as abelian/non-abelian anyons. In addition to their own interests, it
is quite useful to investigate the dynamical properties of these fractionalized excitations in light of experimental detection of Kitaev spin liquids. Indeed, so
far, dynamical responses have been theoretically studied to make connection with experimental probes, such as inelastic neutron scattering, Raman scattering,
and nuclear relaxation rate. However, in the previous studies, dynamics of vortex excitations have been less considered, since they are completely static at the
solvable limit. In this contribution, we will focus on the dynamical properties of vortex excitations and report how they affect experimental observables.
10:00AM A48.00009 Field-induced orders in 3D Mott-Kitaev Li2IrO3 , ALEJANDRO RUIZ, ALEX FRANO,
NICHOLAS BREZNAY, ITAMAR KIMCHI, TONI HELM, Univ of California - Berkeley, IAIN OSWALD, JULIA CHAN, Univ of Texas - Dallas, ROBERT
BIRGENEAU, Univ of California - Berkeley, ZAHIR ISLAM, Argonne National Lab, JAMES ANALYTIS, Univ of California - Berkeley Honeycomb iridates
have been the focus of substantial interest due to the strong magnetic frustration that arises from their edge-shared bonding environment, which favors a strongly
anisotropic Ising-like exchange between bonds. In materials with edge-shared IrO6 octahedra, spin-anisotropy of the exchange between neighboring effective
spin-1/2 states is enhanced by the interference of the two exchange paths across the planar Ir-O2-Ir bond. In the honeycomb lattice, such an interaction couples
different orthogonal spin components for the three nearest neighbors; no single exchange direction can be simultaneously satisfied, leading to strong frustration
which can be described by the Kitaev-model. Previous RXS experiments on the orthorhombic Li2IrO3 samples revealed an incommensurate, non-coplanar
magnetic structure with counter-rotating moments, suggesting that Kitaev exchange is the dominant spin interaction in this system. In this work, we present
thermodynamic and RXS data to illustrate in a concrete way how magnetic frustration and competing interactions combine to produce nearly degenerate and
coexisting broken symmetry states.
10:12AM A48.00010 Two-peak structure in temperature dependence of the specific heat in

spin-S Heisenberg-Kitaev models on a honeycomb lattice , TAKAFUMI SUZUKI, University of Hyogo An interesting
phase called as the Kitaevs spin liquid (KSL) phase exists in the S=1/2 Heisenberg-Kitaev (HK) model on a honeycomb lattice. The low-energy excitations
in the KSL state is characterized by Majorana fermions resulting from fractionalization of quantum spins. In the Kitaev model [PRL 113, 197205 (2014)], the
fractionalization is observed as a two peak structure in the temperature dependence of the specific heat C(T ). This two peak structure of C(T ) survives
in the magnetic ordered phase, if the system is located in the vicinity of the KSL phase, and this offers criteria for measuring the closeness to the KSL phase
[PRB 93, 174425 (2016)]. Similarly, it has been studied that C(T ) of the HK model at the large S limit (classical HK model) shows a two peak structure [PRL
109, 187201 (2012)]. In this study, we have calculated C(T ) for spin-S HK model and found that the origin of two peaks is different between the quantum
and classical cases. The difference is evident in the higher temperature peaks in C(T ): For the quantum spin S=1/2, the higher temperature peak shrinks and
the two-peak structure disappears for 3/2 <S. At the classical limit, an additional tiny peak seems to appear, independently of the two-peak structures in the
quantum case.
10:24AM A48.00011 Quantum Spin Liquids in Hyperhoneycomb Lattices: Classifications and

Applications to Pressurized -Li2 IrO3 , BIAO HUANG, Univ of Pittsburgh, YONG BAEK KIM, University of Toronto, YUAN-MING
LU, The Ohio State University Recent discoveries of frustrated magnets in various honeycomb-based lattices with strong spin-orbit couplings have drawn
much attention, due to their proximity to a quantum spin liquid phase captured by the Kitaev model. Though magnetic orders have been identified in most
compounds from this family, recent experiments suggested a symmetric spin liquid ground state in -Li2 IrO3 under pressure, with no signatures of a finite
temperature phase transition. Motivated by this experimental discovery, we systematically classify U(1) spin liquids on the hyperhoneycomb lattice, and study
their properties using the slave fermion representation. The U(1) spin liquids in the neighborhood of the Kitaev Z2 spin liquid are identified, which bridges the
experimental observation and previous theoretical studies. We discuss the key features and energetics for various U(1) and Z2 states, and identify the promising
candidates for the spin liquid ground state in pressurized -Li2 IrO3 .
10:36AM A48.00012 Kitaev materials beyond iridates: order by quantum disorder and Weyl
magnons in rare-earth double perovskites , FEI-YE LI, Institute of Theoretical Physics, Chinese Academy of Sciences, YAO-DONG
LI, YUE YU, GANG CHEN, Dept. of Physics, Fudan Univ. Motivated by the experiments on the rare-earth double perovskites, we propose a generalized
Kitaev-Heisenberg model to describe the generic interaction between the spin-orbit-entangled Kramers doublets of the rare-earth moments. We carry out a
systematic analysis of the mean-field phase diagram of this new model. In the phase diagram, there exist large regions with a continuous U(1) or O(3) degeneracy.
Since no symmetry of the model protects such a continuous degeneracy, we predict that the quantum fluctuation lifts the continuous degeneracy and favors
various magnetic orders in the phase diagram. From this order by quantum disorder mechanism, we further predict that the magnetic excitations of the resulting
ordered phases are characterized by nearly gapless pseudo-Goldstone modes. We find that there exist Weyl magnon excitations for certain magnetic orders. We
expect our prediction to inspire further study of Kitaev physics, the order by quantum disorder phenomenon and topological spin wave modes in the rare-earth
magnets and the systems alike.
10:48AM A48.00013 Topological spin liquids in the ruby lattice with anisotropic Kitaev in-
teractions , SAEED S. JAHROMI, Department of Physics, Sharif University of Technology, Tehran, Iran, MEHDI KARGARIAN, Department of Physics,
University of Maryland, College Park, MD 20742, ABDOLLAH LANGARI, Department of Physics, Sharif University of Technology, Tehran, Iran The ruby
lattice is a four-valent lattice interpolating between honeycomb and triangular lattices. In this work we investigate the topological spin-liquid phases of a spin
Hamiltonian with Kitaev interactions on the ruby lattice using exact diagonalization and perturbative methods. The latter interactions combined with the
structure of the lattice yield a model with Z2 Z2 gauge symmetry. We mapped out the phase diagram of the model and found gapped and gapless spin-liquid
phases. While the low-energy sector of the gapped phase corresponds to the well-known topological color code model on a honeycomb lattice, the low-energy
sector of the gapless phases is described by an effective spin model with three-body interactions on a triangular lattice. A gap is opened in the spectrum in
small magnetic fields, where we showed that the ground state has a finite topological entanglement entropy. We argue that the gapped phases could be possibly
described by exotic excitations, and their corresponding spectrum is richer than the Ising phase of the Kitaev model.

Session A49 DBIO GSNP: Physics of Collective Cell Migration 396 - Wouter Rappel
8:00AM A49.00001 How do generalized jamming transitions affect collective migration in con-
fluent tissues? , M. LISA MANNING, Syracuse Univesrity Recent experiments have demonstrated that tissues involved in embryonic development,
lung function, wound healing, and cancer progression are close to fluid-to-solid, or jamming transitions. Theoretical models for confluent 2D tissues have also
been shown to exhibit continuous rigidity transitions. However, in vivo biological systems can differ in significant ways from the simple 2D models. For example,
many tissues are three-dimensional, mechanically heterogeneous, and/or composed of mechanosensitive cells interspersed with extracellular matrix. We have
extended existing models for confluent tissues to capture these features, and we find interesting predictions for collective cell motion that are ultimately related
to an underlying generalized jamming transition. For example, in 2D, we find that heterogeneous mixtures of cells spontaneously self-organize into rigid regions
of stiffer cells interspersed with string-like groups of soft cells, reminiscent of cellular streaming seen in cancer. We also find that alignment interactions (of the
sort often explored in self-propelled particle models) alter the transition and generate interesting flocked liquid and flocked solid collective migration patterns.
Our model predicts that 3D tissues also exhibit a jamming transition governed by cell shape, as well as history-dependent aging, and we are currently exploring
whether ECM-like interactions in 3D models might help explain compressional stiffening seen in experiments on human tissue.
8:36AM A49.00002 Mechanical guidance of collective cell migration and invasion , XAVIER TREPAT,
Institute for Bioengineering of Catalonia A broad range of biological processes such as morphogenesis, tissue regeneration, and cancer invasion depend on
the collective migration of epithelial cells. Guidance of collective cell migration is commonly attributed to soluble or immobilized chemical gradients. I will
present novel mechanisms of collective cellular guidance that are physical in origin rather than chemical. Firstly, I will focus on how the mechanical interaction
between the tumor and its stroma guides cancer cell invasion. I will show that cancer associated fibroblasts exert a physical force on cancer cells that enables
their collective invasion. In the second part of my talk I will focus on durotaxis, the ability of cells to follow gradients of extracellular matrix stiffness. Durotaxis
is well established as a single cell phenomenon but whether it can direct the motion of cell collectives is unknown. I will show that durotaxis emerges in cell
collectives even if isolated constituent cells are unable to durotax. Collective durotaxis applies to a broad variety of epithelial cell types and requires the action
of myosin motors and the integrity of cell-cell junctions. Collective durotaxis is more efficient than any previous report of single cell durotaxis; it thus emerges
as robust mechanism to direct collective cell migration in development and disease.eplace this text with your abstract.
9:12AM A49.00003 Collective gradient sensing: fundamental bounds, cluster mechanics, and
cell-to-cell variability1 , BRIAN CAMLEY, Univ of California - San Diego Many eukaryotic cells chemotax, sensing and following chemical
gradients. However, experiments have shown that even under conditions when single cells do not chemotax, small clusters may still follow a gradient. Similar
collective motion is also known to occur in response to gradients in substrate stiffness or electric potential (collective durotaxis or galvanotaxis). How can cell
clusters sense a gradient that individual cells ignore? I discuss possible collective guidance mechanisms underlying this motion, where individual cells measure
the mean value of the attractant, but need not measure its gradient to give rise to directional motility for a cell cluster. I show that the collective guidance
hypothesis can be directly tested by looking for strong orientational effects in pairs of cells chemotaxing. Collective gradient sensing also has a new wrinkle in
comparison to single-cell chemotaxis: to accurately determine a gradient direction, a cluster must integrate information from cells with highly variable properties.
When is cell-to-cell variation a limiting factor in sensing accuracy? I provide some initial answers, and discuss how cell clusters can sense gradients in a way that
is robust to cell-to-cell variation. Interestingly, these strategies may depend on the clusters mechanics; I develop a bound that links the clusters chemotactic
accuracy and its rheology. This suggests that in some circumstances, mechanical transitions (e.g. unjamming) can control tactic accuracy.
1 Work supported by NIH Grant No. P01 GM078586, NIH Grant No. F32GM110983
9:48AM A49.00004 Biophysical force regulation in 3D tumor cell invasion1 , MINGMING WU, Cornell
University When embedded within 3D extracellular matrices (ECM), animal cells constantly probe and adapt to the ECM locally (at cell length scale) and
exert forces and communicate with other cells globally (up to 10 times of cell length). It is now well accepted that mechanical crosstalk between animal cells
and their microenvironment critically regulate cell function such as migration, proliferation and differentiation. Disruption of the cell-ECM crosstalk is implicated
in a number of pathologic processes including tumor progression and fibrosis. Central to the problem of cellECM crosstalk is the physical force that cells
generate. By measuring single cell generated force within 3D collagen matrices, we revealed a mechanical crosstalk mechanism between the tumor cells and the
ECM. Cells generate sufficient force to stiffen collagen fiber network, and stiffer matrix, in return promotes larger cell force generation. Our work highlights the
importance of fibrous nonlinear elasticity in regulating tumor cell-ECM interaction, and results may have implications in the rapid tissue stiffening commonly
found in tumor progression and fibrosis.
1 This work is partially supported by NIH Grants R21RR025801 and R21GM103388.
10:24AM A49.00005 Real-time visualization of early metastasis events in Danio rerio , KANDICE
TANNER, NCI/NIH Metastasis, the process by which cancer cells travel from a primary tumor to establish lesions in distant organs, is the cause of most
cancer-related deaths. One critical process during metastasis is the transit of cells from a primary tumor and through the vasculature or lymphatic systems
to a distant site prior to metastatic colonization. However, visualization of cellular behavior in the vasculature is difficult in most model systems, where final
cell destination is not known beforehand. Here, we used bone- and brain-tropic subclones of MDA-MB-231 breast adenocarcinoma cells (231BO and 231BR,
respectively) injected into the circulation of embryonic zebrafish as a model xenograft system of metastasis. The zebrafish vasculature contains vessels on the
scale of human capillaries. Real-time intravital imaging revealed metastatic spread to be an inefficient process, with less than 20% of cells passing through a
given organ remaining there following 14 h of imaging. Additionally, there was no significant difference in the organ-specific residence time or migration speed of
single 231BO and 231BR cells in the organ vasculature. Instead, cell capture was dependent on vessel topography and the function of integrin 1. Interestingly,
a fraction of cells extravasated from the vasculature and survived in a perivascular position in the head and caudal venous plexus for up to two weeks. In
conclusion, use of the zebrafish vasculature as a model capillary bed has revealed critical steps in early metastasis that are difficult to capture in other systems.

Session A50 GMAG DMP: Low-D and Molecular Magnetism I 397 - Matthew Stone, Oak Ridge National
Laboratory
8:00AM A50.00001 Magnetic excitations of the spin dimer system PHCC under pressure as
seen by Raman scattering1 , SIMON BETTLER, GEDIMINAS SIMUTIS, GERARD PERREN, Neutron Scattering and Magnetism Group, DAN
HUVONEN, National Institute of Chemical Physics and Biophysics, SEVERIAN GVASALIYA, ANDREY ZHELUDEV, Neutron Scattering and Magnetism Group
The model spin-1/2 dimer system (C4 H12 N2 )Cu2 Cl6 (aka PHCC) has recently been shown to undergo a phase transition to a magnetically ordered state
upon applying hydrostatic pressure in both muon spin rotation(+ SR) and inelastic neutron scattering(INS) experiments. In the + SR experiments a second
phase transition from incommensurate to commensurate order was detected at 14 kbar. By contrast, the INS experiments found hardly any difference in the spin
dynamics at 9 kbar and 18 kbar. To resolve this discrepancy, we performed Raman scattering experiments on single crystals to study the pressure-dependence
of both magnetic and lattice excitations from ambient pressure up to 18 kbar. The three regimes found in + SR could be reproduced. Each regime could be
associated with a characteristic peak shape of the magnetic scattering. Increasing pressure leads to a shifting of the magnetic excitations to lower energies up
to a pressure of 15 kbar, where the magnetic peak mode reaches a minimum. Increasing pressure further leads to the magnetic excitations energy increasing
again. Moreover, no indication of a structural phase transition could be found. We conclude that the evolution of spin dynamics in the ordered phase is far
more intriguing than expected from INS.
1 This work was supported by the Swiss National Science Foundation, Division 2
8:12AM A50.00002 Properties of the random-singlet phase1 , YU-RONG SHU, DAO-XIN YAO, Sun Yat-Sen
University, CHIH-WEI KE, YU-CHENG LIN, National Chengchi University, ANDERS SANDVIK, Boston University We use a strong-disorder renormalization
group (SDRG) method and ground-state quantum Monte Carlo (QMC) simulations to study S = 1/2 spin chains with random couplings, calculating disorder-
averaged spin and dimer correlations. The QMC simulations demonstrate logarithmic corrections to the power-law decaying correlations obtained with the SDRG
scheme. The same asymptotic forms apply both for systems with standard Heisenberg exchange and for certain multi-spin couplings leading to spontaneous
dimerization in the clean system. We show that the logarithmic corrections arise in the valence-bond (singlet pair) basis from a contribution that can not be
generated by the SDRG scheme. In the model with multi-spin couplings, where the clean system dimerizes spontaneously, random singlets form between spinons
localized at domain walls in the presence of disorder. This amorphous valence-bond solid is asymptotically a random-singlet state and only differs from the
random-exchange Heisenberg chain in its short-distance properties.(See also arXiv:1603.04362).
1 This
work is supported by the NSF under Grant No. DMR-1410126 and by the Simons Foundation, Grants NBRPC-2012CB821400, NSFC-11275279,
NSFC-11574404, NSFC-GD Joint Fund and GZ-NSCC and No. 105-2112-M-004-002, 104-2112-M-004-002, 101-2112-M-004-005-MY3
8:24AM A50.00003 Adiabatic physics of an exchange-coupled spin-dimer system: magne-

tocaloric effect, zero-point fluctuations, and two-dimensional universal behavior1 , JOHN SINGLETON,
NHMFL, Los Alamos, JAMIE BRAMBLEBY, PAUL GODDARD, Warwick University, MARCELO JAIME, NHMFL, Los Alamos, TOM LANCASTER, Durham
University, L HUANG, JOCHEN WOSNITZA, HLD-EMFL, CRAIG TOPPING, Oxford University, K CARREIRO, HOPE TRAN, Z MANSON, JAMIE MANSON,
Eastern Washington University We present the magnetic and thermal properties of the bosonic-superfluid phase in the spin-dimer network Cu(pyz)(gly)ClO4
(pyz = pyrazine; gly = glycinate) using both quasistatic and rapidly-changing pulsed magnetic fields. The entropy derived from heat capacity reveals that the
pulsed-field measurements are strongly adiabatic in nature and are responsible for a significant magnetocaloric effect (MCE). In contrast to previous predictions
we show that the MCE is not just confined to the critical regions, but occurs for all fields greater than zero at sufficiently low temperatures. We explain the
MCE using a model of exchange-coupled dimer spin-states and highlight that failure to take this effect into account inevitably leads to incorrect interpretations
of experimental data. In addition, the heat capacity in our material is suggestive of an extraordinary contribution from zero-point fluctuations and appears
to indicate universal behavior with different critical exponents at the two field-induced critical points. The data point to a two-dimensional nature of spin
excitations in the system.
1 Supported by NSF DMR-1157490, DMR-1306158, DOE, State of Florida, EPSRC, ERC
8:36AM A50.00004 Defects in low dimensional quantum magnets1 , KIRILL POVAROV, Neutron Scattering and
Magnetism Group, ETH Zurich, Switzerland Quantum systems are known to be extremely susceptible to defects when confined in one dimension. Spin chains
and ladders are no exception to this rule. In this talk I will demonstrate the dramatic effect that a depletion with nonmagnetic impurities has on several such
compounds. Due to fundamentally different low-energy degrees of freedom, impurities in spin chains and spin ladders play very different roles. In spin chains,
scattering by defects leads to a confinement of low energy quasiparticles already present in the unperturbed system. As a result, a magnetic excitation spectrum
acquires a concentration-dependent pseudogap which bears a universal description [1]. In contrast, the unperturbed spin ladder has no low-energy excitations
of its own. Instead, new local degrees of freedom are released upon the introduction of defects. Strong antiferromagnetic correlations shape them as spatially
extended spin islands. Although these spin islands are localized, they strongly interact and thereby give rise to unusual thermodynamic properties and novel
collective modes [2]. In both cases, inelastic neutron scattering allows to see the corresponding defect-induced transformations of the spin excitation spectra
directly. Good understanding of the clean ground states makes it possible to describe these metamorphoses of gapped and gapless behavior in quantitative
ways.
[1] G. Simutis, S. Gvasaliya et al.; Phys. Rev. Lett. 111, 067204 (2013)
[2] D. Schmidiger, K. Yu. Povarov et al.; Phys. Rev. Lett. 116, 257203 (2016)
1 This work was partially supported by the Swiss National Science Foundation, Division II
9:12AM A50.00005 Specific Heat Studies of a New 2D S = 1/2 Heisenberg Antiferromagnet,

[Cu(pz)2 (2-OHpy)2 ](PF6 )2 , CHRISTOPHER LANDEE, Department of Physics, Clark University, PAUL GODDARD, Department of Physics,
Oxford University, WILL BLACKMORE, Department of Physics, Warwick University We report on the zero-field specific heat (0.3 300 K) of a highly
two-dimensional Heisenberg, S = 1/2 antiferromagnet (2D QHAF), [Cu(pz)2 (2-OHpy)2 ](PF6 )2 (pz = pyrazine and 2-OHpy = 2-hydroxypyridine). The copper
atoms and pyrazine molecules form square layers of pyrazine-bridged copper(II) ions with the pyridone molecules normal to the layers, providing exceptional
spacing between layers. The magnetic specific heat of this compound corresponds to an exchange strength J = 6.6 K, in excellent agreement from the value
deduced from susceptibility experiments. The Neel temperature of this compound has been found to be 1.37 K by muon spin relaxation .[1] The critical ratio
TN /J = 1.37/6.6 2.1 is the lowest value known for a molecular-based 2D QHAF and indicates a remarkable degree of isolation between the magnetic planes.
[1] T. Lancaster, S. Blundell et al, private communication.
9:24AM A50.00006 Magnetic phase diagram of the randomized two dimensional Heisenberg
antiferromagnet (QuinH)2 CuCl4x Br4(1x) 2H2 O , FAN XIAO, Paul Scherrer Inst, ROB WILLIAMS, TOM LANCASTER, Durham
University, CHRISTOPHER LANDEE, MARK TURNBULL, Clark University A family of randomized two-dimensional quantum Heisenberg antiferromagnets
(2DQHAF) (QuinH)2 CuCl4x Br4(1x) 2H2 O (QuinH=quinolinium) have been synthesized and characterized. In such systems, the original interaction in the
square lattice parent compound (x = 0) is partially replaced by a different exchange strength. Zero-field muon spin relaxation (ZF + SR) experiments have
revealed that the magnetic long range ordering can be strongly suppressed by the introduction of the second interaction and the ordering temperature TN drops
sharply as x increases. No 3D long range ordered state was observed in the compounds with x > 0.25 and the system stays disordered down to the lowest
accessible temperature. The structure, magnetic properties and the TN x phase diagram of the family will be presented.
9:36AM A50.00007 New low-dimensional antiferromagnetic compounds based on Cu-pyz chain

, MARIUSZ KUBUS, Paul Scherrer Institute , ARIANNA LANZA, REBECCA SCATENA, LEONARDO H. R. DOS SANTOS, University of Bern, BJORN
WEHINGER, NICOLA CASATI, Paul Scherrer Institute, PIERO MACCHI, University of Bern, LUKAS KELLER, Paul Scherrer Institute, CHRISTOPH
FIOLKA, University of Bern, CHRISTIAN RUEGG, Paul Scherrer Institute, KARL W. KRAEMER, University of Bern Two new Cu2+ coordination
complexes, [CuCl(pyz)2](BF4) and [CuBr(pyz)2](BF4) (pyz = pyrazine), were synthesized and their structures determined with single crystal X-ray diffraction.
These tetragonal compounds are isostructural and crystallize in space group P4/nbm. The magnetic susceptibility shows a broad maximum around 8 K for both
compounds, indicating predominantly two-dimensional (2D) antiferromagnetic interactions localized within the [Cu(pyz)2]2+ layers. A fit of a 2D Heisenberg
model to the magnetic susceptibility data results in J = 9.6 K for [CuCl(pyz)2](BF4) and 9.1 K for [CuBr(pyz)2](BF4). Towards lower temperature kinks are
observed in the magnetic susceptibility at 4 K for the chloride and 3.6 K for the bromide compound, indicating the onset of long-range 3D magnetic order.
The magnetic structures were determined by neutron diffraction. Bragg peaks due to long-range 3D magnetic order are observed below TN = 3.9(1) K for the
chloride and 3.7(1) K for the bromide compound. The magnetic unit cell is doubled along the c-axis, the moments are antiferromagnetically coupled both in
the a-b plane and along the c-axis.
9:48AM A50.00008 Quantum critical behavior in the 1D Heisenberg linear chain system
Rb2 PbCu(NO2 )6 1 , MICHAEL HOCH, JIN JUNG KWEON, LIANYANG DONG, TIGLET BESARA, ARNEIL REYES, PHILLIP KUHNS, Na-
tional High Magnetic Field Laboratory, THEO SIEGRIST, Chemical and Biomedical Engineering, Florida State University The quantum critical region of
the phase diagram of the 1D spin Heisenberg linear chain system Rb2 PbCu(NO2 )6 has been investigatred using 87 Rb NMR measurements on a polycrystalline
sample. The low J value (2.6 K) leads to a low value for the saturation field.The 87 Rb frequency shifts and spin-lattice relaxation rates, determined as a function
of temperature and applied field, provide information on the transition to the Tomanaga-Luttinger-liquid phase. Scaling behavior in accordance with quantum
criticality is examinerd.
1 NSF DMR-1157490, NSF DMR-1534818
10:00AM A50.00009 Evidence of frustration in the S=1/2 square-lattice antiferromagnet

Sr2 CuTe1x Wx O6 , OTTO MUSTONEN, Aalto University, SAMI VASALA, ELISA BAGGIO-SAITOVITCH, Centro Brasileiro de Pesquisas Fisi-
cas (CBPF), HELEN WALKER, ISIS Neutron and Muon Source, MAARIT KARPPINEN, Aalto University The S=1/2 Heisenberg frustrated square-lattice
model, or J1 -J2 model, describes systems with competing antiferromagnetic interactions. Magnetic order is Neel type when J1 J2 and columnar when J2
J1 . The nature of the ground state in the highly frustrated J2 /J1 0.5 region is under debate with proposals including different valence bond solids and
spin liquids. We report experimental evidence of frustration in a tunable J1 -J2 model system. Recent neutron scattering experiments by us [1] and ref. [2]
have shown the Cu2+ square-lattice double perovskites Sr2 CuTeO6 and Sr2 CuWO6 to be highly two-dimensional antiferromagnets with J2 /J1 = 0.03 (Neel
order) and J2 /J1 = 7.92 (columnar order), respectively. We have synthesized the solid solution series Sr2 CuTe1x Wx O6 0 x 1, and report the magnetic
properties. Magnetic susceptibility (T) shows a broad maximum at Tmax = 73 K and 83 K in Sr2 CuTeO6 and Sr2 CuWO6 , respectively. Tmax reaches a
minimum of 50 K in the vicinity of x 0.5 coinciding with a maximum in max . This suggests the realization of the highly frustrated J1 -J2 antiferromagnet
near x 0.5. [1] H. Walker et al., Phys. Rev. B 94 64411. [2] P. Babkevich et al., arXiv:1605.09714.
10:12AM A50.00010 1D spin chain of Cu2+ in Sr3 CuPtO6 with possible Haldane physics1
, JONATHAN LEINER, JOOSUNG OH, Seoul National University, ALEXANDER KOLESNIKOV, MATTHEW STONE, Oak Ridge National Laboratory,
MANH DUC LE, ISIS Facility, Rutherford Appleton Laboratory, SANG-WOOK CHEONG, Rutgers University, JE-GEUN PARK, Seoul National University
Antiferromagnetic spin chain systems have attracted considerable attention since the discovery of fractional spinon excitations in spin-half chain systems and
Haldane gap phases in spin-one chain systems. It has been reported from bulk susceptibility and heat capacity measurements that the magnetic Cu2+ ions in
Sr3 CuPtO6 exhibit S=1/2 Heisenberg spin chain behavior with a substantial amount of AFM interchain coupling. Using the modern time-of-flight inelastic
neutron scattering spectrometer SEQUOIA at the SNS, we have probed the magnetic excitation spectrum for a polycrystalline sample of Sr3 CuPtO6 . Modeling
with linear spin wave theory accounts for the major features of the spinwave spectra, including a nondispersive intense magnon band at 8meV. The magnetic
excitations broaden considerably as temperature is increased, persisting up to above 100K and displaying a broad transition as previously seen in the susceptibility
data. No spin gap is observed in the dispersive spin excitations at low momentum transfer, which we argue is consistent with Haldane physics in an ideal uniform
S=1/2 spin-chain system.
1 The work at the IBS CCES (South Korea) was supported by the research program of the Institute for Basic Science (IBS-R009-G1). Research at the
Spallation Neutron Source was sponsored by the Scientific User Facilities Division, US Department of Energy.
10:24AM A50.00011 Magnetic excitations in the one-dimensional cuprate Sr2 CuO3 probed by
resonant inelastic x-ray scattering , UMESH KUMAR, Univ. of Tennessee, Knoxville, JUSTIN SCHLAPPA, European XFEL Facility
GmbH, Hamburg, Germany, KEJIN ZHOU, Diamond Light Source Oxford, UK, SURJEET SINGH, IISER Pune, India, VLADIMIR STROKOV, Swiss Light
Source, Paul Scherrer Institut, Villigen, Switzerland, ALEXANDRE REVCOLEVSCHI, Universit Paris-Sud , Orsay Cedex, France, HENRIK RONNOW, Ecole
Polytechnique Federale de Lausanne (EPFL), Lausanne, Switzerland, STEVEN JOHNSTON, Univ. of Tennessee, Knoxville, USA, THORSTEN SCHMITT,
Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland We present a resonant inelastic x-ray scattering (RIXS) study of low energy spectra at
the oxygen K-edge of Sr2 CuO3 . The experimental data shows the presence of several low-energy excitations in the quasi-elastic region (<0.5 eV), which we
associate with magnetic and lattice excitations. We investigate the system using a one dimensional antiferromagnetic Heisenberg chain comprising of copper and
oxygen. Using linear spin wave theory, we compute the RIXS cross section in the ultrashort core-hole lifetime approximation to second order and demonstrate
the presence of two-magnon excitations in the low-energy region. Phonon and phonon assisted two-magnon excitations are also calculated within our approach.
Our analysis establishes that the two-magnon excitations and phonon excitations are present in Sr2 CuO3 , indicating that this is potentially an ideal system for
studying possible spin-lattice coupling.
10:36AM A50.00012 Observation of spinon spin currents in one-dimensional spin liquid1 , DAICHI
HIROBE, Tohoku Univ., Japan, MASAHIRO SATO, Ibaraki Univ., Japan, TAKAYUKI KAWAMATA, YUKI SHIOMI, Tohoku Univ., Japan, KEN-ICHI UCHIDA,
NIMS, Japan, RYO IGUCHI, YOJI KOIKE, Tohoku Univ., Japan, SADAMICHI MAEKAWA, ASRC, JAEA, Japan, EIJI SAITOH, Tohoku Univ., Japan
To date, two types of spin current have been explored experimentally: conduction-electron spin current and spin-wave spin current. Here, we newly present
spinon spin current in quantum spin liquid [1]. An archetype of quantum spin liquid is realized in one-dimensional spin-1/2 chains with the spins coupled via
antiferromagnetic interaction. Elementary excitation in such a system is known as a spinon. Theories have predicted that the correlation of spinons reaches over
a long distance. This suggests that spin current may propagate via one-dimensional spinons even in spin liquid states. In this talk, we report the experimental
observation [1] that a spin liquid in a spin-1/2 quantum chain generates and conveys spin current, which is attributed to spinon spin current. This is demonstrated
by observing an anisotropic negative spin Seebeck effect along the spin chains in Sr2CuO3. The results show that spin current can flow via quantum fluctuation
in spite of the absence of magnetic order, suggesting that a variety of quantum spin systems can be applied to spintronics. [1] D. Hirobe, et al. Observation of
spinon spin currents. Nat. Phys. online publication (DOI: 10.1038/nphys3895).
1 Spin Quantum Rectification Project, ERATO, JST, Japan; PRESTO, JST, Japan
10:48AM A50.00013 Steady state of a driven quasi-one-dimensional Mott insulator with spin-
orbital separation , TAMAS PALMAI, ROBERT KONIK, Brookhaven Natl Lab We consider a periodically driven quasi-one-dimensional Mott
insulator with spin-orbital separation. To understand the emerging steady state we employ a combination of Floquet theory and numerical methods based on
integrability to treat the time-dependent perturbation of the spin ladder describing the low-energy sector. We discuss our results in connection to pump-probe
experiments on the one dimensional spin-orbital chain compound Sr2 CuO3 .

Session A51 GQI: Quantum Annealing: Algorithms & Theory 398 - Alejandro Perdomo-Ortiz, NASA Ames
Research Center
8:00AM A51.00001 Inducing mean-field criticality in spin glasses on quasi-planar topologies:
Improved quantum annealer designs , HELMUT G. KATZGRABER, Texas AM University, MARK A. NOVOTNY, Mississippi State
University Using large-scale Monte Carlo simulations, we demonstrate how mean-field behavior can be induced in spin glasses on (quasi) planar topologies. By
adding spin-spin interactions whose length is distributed according to a small-world distribution, we show that the zero-temperature two-dimensional spin-glass
universality class becomes a mean-field-like universality class. In particular, this means the system orders at a finite transition temperature. This has important
consequences for the design of quantum annealing chips: Combined with the fact that the addition of small-world bonds also changes the percolation universality
class to mean field [Phys. Rev. E 93, 042128 (2016)], this means that the embedding of complex problems and the generation of harder benchmark instances
should be easier in these topologies. Although the implementation of unrestricted small-world couplers (spin-spin interactions) would be prohibitively difficult
in quantum annealers, we show that the mean-field behavior only requires four additional fabrication layers with a fixed general direction and small number of
small-world couplers something that can, in principle, be implemented.
8:12AM A51.00002 Patch planting of hard spin-glass problems: Getting ready for the next gen-
eration of optimization approaches1 , WENLONG WANG, Department of Physics and Astronomy, Texas AM University, SALVATORE
MANDRA, NASA Ames Research Center Quantum Artificial Intelligence Laboratory (QuAIL) Stinger Ghaffarian Technologies Inc., HELMUT KATZGRABER,
Department of Physics and Astronomy, Texas AM University We propose a patch planting heuristic that allows us to create arbitrarily-large Ising spin-glass
instances on any topology and with any type of disorder, and where the exact ground-state energy of the problem is known by construction. By breaking up the
problem into patches that can be treated either with exact or heuristic solvers, we can reconstruct the optimum of the original, considerably larger, problem.
The scaling of the computational complexity of these instances with various patch numbers and sizes is investigated and compared with random instances
using population annealing Monte Carlo and quantum annealing on the D-Wave 2X quantum annealer. The method can be useful for benchmarking of novel
computing technologies and algorithms.
1 NSF-DMR-1208046 and the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA), via
MIT Lincoln Laboratory Air Force Contract No. FA8721-05-C-0002.
8:24AM A51.00003 Thermalization, freeze-out and J-chaos: deciphering experimental quan-

tum annealers , ITAY HEN, JEFFREY MARSHALL, Univ of Southern California, ELEANOR RIEFFEL, QuAIL, NASA Ames Research Center By
contrasting the performances of two prototypical quantum annealing optimizers held at different temperatures, we address and resolve several recent pressing
questions pertaining to the role of temperature in these devices. In particular, we study the ability of experimental quantum annealers to function as Boltzmann
samplers. While to date the discrepancies between the observed output and theoretical predictions have been prone to conjecture, we demonstrate how the
simultaneous benchmarking on two devices sheds light on the inner workings of these otherwise inaccessible processors. Our results show that the output
distributions of the annealers do not in general correspond to classical Boltzmann distributions but rather correspond to distributions generated by Hamiltonians
with a non-negligible quantum part. Moreover, we find that the observed effective temperatures of these devices are significantly higher than their physical
temperatures and argue that this is in accord with the freeze-out picture. We also find that J-chaos plays an increasingly dominant role in determining these
instance-dependent effective temperatures. We discuss the implications of our results to potential applications of current and near future practical quantum
annealing.
8:36AM A51.00004 Model-based diagnosis in combinational digital circuits: An application

with potential for quantum speedup , ALEJANDRO PERDOMO-ORTIZ, NASA Ames, ALEXANDER FELDMAN, Parc, ZHENG ZHU,
Texas A&M Univ., ASIER OZAETA, QC Ware, SERGEI ISAKOV, VASIL DENCHEV, Google, HELMUT KATZGRABER, Texas A&M Univ., HARTMUT
NEVEN, Google, ALEXANDER DIEDRICH, Fraunhofer IOSB-INA, BRAD LACKEY, University of Maryland, JOHAN DE KLEER, Parc, RUPAK BISWAS,
NASA Ames Only recently, it was demonstrated that optimization on the D-Wave 2X quantum annealer can outperform other sequential algorithms on
CMOS-based hardware. However, the benchmark problems were tailored to yield an advantage over classical local search algorithms. Furthermore, including
state-of-the-art optimization techniques that are not sequential in nature closed the gap between quantum and classical optimization techniques. Therefore, the
question arises if there are real-world application problems small enough in the number of variables such that they can be optimized on current quantum hardware,
and where quantum annealing might excel over classical optimization techniques. Here we demonstrate that model-based diagnosis in combinational circuits is
an ideal problem for quantum enhanced optimization and the first application problem with potential for quantum speedup. Benchmark instances generated
from this real-world application tend to be considerably harder than any specially-tuned random spin-glass instances (excluding post selection). We address the
relevancy of many-body interactions beyond quadratic in current quantum annealers, as well as connectivity requirements to solve real-world problems.
8:48AM A51.00005 Quantum-assisted learning of graphical models with arbitrary pairwise

connectivity1 , JOHN REALPE-GMEZ, NASA/Ames Res Ctr, MARCELLO BENEDETTI, University College London, RUPAK BISWAS, ALEJANDRO
PERDOMO-ORTIZ, NASA/Ames Res Ctr Mainstream machine learning techniques rely heavily on sampling from generally intractable probability distributions.
There is increasing interest in the potential advantages of using quantum computing technologies as sampling engines to speedup these tasks. However, some
pressing challenges in state-of-the-art quantum annealers have to be overcome before we can assess their actual performance. The sparse connectivity, resulting
from the local interaction between quantum bits in physical hardware implementations, is considered the most severe limitation to the quality of constructing
powerful machine learning models. Here we show how to surpass this curse of limited connectivity bottleneck and illustrate our findings by training probabilistic
generative models with arbitrary pairwise connectivity on a real dataset of handwritten digits and two synthetic datasets in experiments with up to 940 quantum
bits. Our model can be trained in quantum hardware without full knowledge of the effective parameters specifying the corresponding Boltzmann-like distribution.
Therefore, the need to infer the effective temperature at each iteration is avoided, speeding up learning, and the effect of noise in the control parameters is
mitigated, improving accuracy.
1 This work was supported in part by NASA, AFRL, ODNI, and IARPA
9:00AM A51.00006 Quantum walks on the chimera graph and its variants1 , BARRY SANDERS2 , XIANGX-
IANG SUN, SHU XU, JIZHOU WU, University of Science and Technology of China, WEI-WEI ZHANG, Beijing University of Posts and Telecommunications,
NIGUM ARSHED, University of Science and Technology of China We study quantum walks on the chimera graph, which is an important graph for performing
quantum annealing, and we explore the nature of quantum walks on variants of the chimera graph. Features of these quantum walks provide profound insights
into the nature of the chimera graph, including effects of greater and lesser connectivity, strong differences between quantum and classical random walks,
isotropic spreading and localization only in the quantum case, and random graphs. We analyze finite-size effects due to limited width and length of the graph,
and we explore the effect of different boundary conditions such as periodic and reflecting. Effects are explained via spectral analysis and the properties of
stationary states, and spectral analysis enables us to characterize asymptotic behavior of the quantum walker in the long-time limit.
1 Supported by China 1000 Talent Plan, National Science Foundation of China, Hefei National Laboratory for Physical Sciences at Microscale Fellowship,
and the Chinese Academy of Sciences Presidents International Fellowship Initiative.
2 Also with the University of Calgary and the Canadian Institute for Advanced Research
9:12AM A51.00007 Towards a measureable pathway for learning quantum annealing , ELIZABETH
BEHRMAN, JAMES STECK, Wichita State Univ In previous work, we have proposed and developed an algorithm for quantum annealing machines, to
expand their repertoire using systematic quantum control via machine learning. Current technologies limit measurement of the states of these machines to
determination of the average spin at each site. We therefore construct a broken pathway between the initial and the desired states, at each step of which the
average spins are nonzero, and show successful learning of that pathway. Using this technique we show we can direct annealing to multiqubit GHZ states and
W states. The procedure is robust to noise and decoherence.
9:24AM A51.00008 Artificial neural networks as quantum associative memory1 , KATHLEEN HAMIL-
TON, JONATHAN SCHROCK, NEENA IMAM, TRAVIS HUMBLE, Oak Ridge National Laboratory We present results related to the recall accuracy and
capacity of Hopfield networks implemented on commercially available quantum annealers. The use of Hopfield networks and artificial neural networks as content-
addressable memories offer robust storage and retrieval of classical information, however, implementation of these models using currently available quantum
annealers faces several challenges: the limits of precision when setting synaptic weights, the effects of spurious spin-glass states and minor embedding of densely
connected graphs into fixed-connectivity hardware. We consider neural networks which are less than fully-connected, and also consider neural networks which
contain multiple sparsely connected clusters. We discuss the effect of weak edge dilution on the accuracy of memory recall, and discuss how the multiple clique
structure affects the storage capacity. Our work focuses on storage of patterns which can be embedded into physical hardware containing n < 1000 qubits.
1 Thiswork was supported by the United States Department of Defense and used resources of the Computational Research and Development Programs
as Oak Ridge National Laboratory under Contract No. DE-AC0500OR22725 with the U. S. Department of Energy.
9:36AM A51.00009 Anti-Kibble-Zurek Behavior in the Quantum Dynamics of Thermally Iso-

lated Systems Driven by a Noisy Control Field , ARMIN RAHMANI, Western Washington University, ANIRBAN DUTTA,
ADOLFO DEL CAMPO, UMass Boston We show that a thermally isolated system driven across a quantum phase transition by a noisy control field exhibits
anti-Kibble-Zurek behavior, whereby slower driving results in higher excitations. We characterize the density of excitations as a function of the ramping rate
and the noise strength. The optimal driving time to minimize excitations is shown to scale as a universal power law of the noise strength. Our findings reveal
the limitations of adiabatic protocols such as quantum annealing and demonstrate the universality of the optimal ramping rate.
9:48AM A51.00010 Efficient Online Optimized Quantum Control for Adiabatic Quantum Com-
putation , GREGORY QUIROZ, Johns Hopkins University Applied Physics Laboratory Adiabatic quantum computation (AQC) relies on controlled
adiabatic evolution to implement a quantum algorithm. While control evolution can take many forms, properly designed time-optimal control has been shown to
be particularly advantageous for AQC. Grovers search algorithm is one such example where analytically-derived time-optimal control leads to improved scaling
of the minimum energy gap between the ground state and first excited state and thus, the well-known quadratic quantum speedup. Analytical extensions beyond
Grovers search algorithm present a daunting task that requires potentially intractable calculations of energy gaps and a significant degree of model certainty.
Here, an in situ quantum control protocol is developed for AQC. The approach is shown to yield controls that approach the analytically-derived time-optimal
controls for Grovers search algorithm. In addition, the protocols convergence rate as a function of iteration number is shown to be essentially independent of
system size. Thus, the approach is potentially scalable to many-qubit systems.
10:00AM A51.00011 Optimizing Variational Quantum Algorithms using Pontryagins Min-

imum Principle , ZHI-CHENG YANG, Physics Department, Boston University, ARMIN RAHMANI, Department of Physics and Astronomy and
Quantum Matter Institute, University of British Columbia, ALIREZA SHABANI, HARTMUT NEVEN, Google Inc., CLAUDIO CHAMON, Physics Department,
Boston University We use the Pontryagins minimum principle to optimize variational quantum algorithms. We show that for a fixed computation time, the
optimal evolution has a bang-bang (square pulse) form, both for closed and open quantum systems with Markovian decoherence. Our findings support the
choice of evolution ansatz in the recently proposed Quantum Approximate Optimization Algorithm. Focusing on the Sherrington-Kirkpatrick spin glass as an
example, we find a system-size independent distribution of the duration of pulses, with characteristic time scale set by the inverse of the coupling constants
in the Hamiltonian. We numerically demonstrate that our optimal nonadiabatic bang-bang protocols can significantly outperform quantum annealing, favoring
gate-model quantum computation for quantum enhanced optimization. Moreover, the fidelity of the final states following the bang-bang protocol remains high
in the presence of weak additive white noise. The optimality of the bang-bang protocols and the characteristic time scale of the pulses inform the search for
effective hybrid (classical and quantum) schemes for tackling combinatorial optimization problems.
10:12AM A51.00012 General compiler for reducing multi-qubit terms and controlling coupling
strengths in AQC Hamiltonians , NIKE DATTANI, Fukui Institute for Theoretical Chemistry, RICHARD TANBURN, Oxford University,
Mathematical Institute, RICHARD NGO, Oxford University, Department of Computer Science, TOBY CATHCART-BURN, Oxford University, Mathematical
Institute After encoding the solution to your problem into the ground state of a Hamiltonian, it is necessary to compile the Hamiltonian into one which
can be realized in existing hardware or in hardware that is likely to emerge in the near future. We have recently developed methods to reduce multi-qubit
terms to 2-qubit terms without adding auxiliary qubits (https://arxiv.org/abs/1508.04816, https://arxiv.org/abs/1508.07190) and for controlling properties
of the Hamiltonian such as the spectral gap, spectral width, number of local minima in a particular state, and strength of couplings between/among qubits
(https://arxiv.org/abs/1510.07420). We combine these methods with established methods for reducing multi-qubit terms in worse cases where auxiliary qubits
are needed, into a general purpose compiler that reads in a general Hamiltonian, and attempts to output a 2-local Hamiltonian with **as few extra qubits as
possible** and **as large a spectral gap as possible** and **as small a spectral width as possible** and **coupling strengths that are as small as possible**.
We show results on several types of AQC Hamiltonians: neural network Hamiltonians, computer vision problems, Ramsey number determination, integer
factorization, and quantum chemistry.
10:24AM A51.00013 Efficient Embedding of Integer Programming Problems on Quantum

Annealers , DAVIDE VENTURELLI, NASA Ames Research Center, IMMANUEL TRUMMER, Cornell University Quantum Annealers are being
considered as a possible platform to solve challenging Integer Optimization Problems (IOP). Hard-coding an IOP as an Ising model onto an annealer is however
no easy task due to the severe restrictions imposed mostly by the connectivity of the graph implemented by the hardware architecture, as it has widely discussed
for the D-Wave machines. The current approaches employ graph minor embedding algorithms that require a significant overhead of resources (number of qubits,
computing power) with respect to the number of logical variables in the IOP. This overhead is arguably the primary problems for practitioners of quantum
annealing. We present a new method to deterministically embed an arbitrary IOP in a generic class of annealing chip layouts such that the asymptotic scaling
beats all the current methods. It is shown on the latest D-Wave chips to allow programming of problems, relevant for database and space sciences, with
approximately 5-10x more variables with respect to the published approaches. The method is efficient in the sense that a valid embedding can be computed at
run-time in polynomial time. The discussed methods can inform the design of next-generation of quantum annealers.
10:36AM A51.00014 Quantum annealing of disordered spin systems , LUKAS SIEBERER, Univ of California
- Berkeley, PHILIPP HAUKE, Univ of Innsbruck, EHUD ALTMAN, Univ of California - Berkeley, WOLFGANG LECHNER, Univ of Innsbruck Quantum
annealing is a general purpose optimization algorithm, whose goal is to find the ground state of a given problem Hamiltonian. This is accomplished by starting
from the ground state of a simple Hamiltonian and slowly deforming the Hamiltonian to the one of interest. If this is carried out adiabatically, the system will
end up in the desired ground state. For a broad class of hard optimization problems it is known that the minimal gap between the ground state and the first
excited state is exponentially small in the system size, and passing this gap adiabatically is unfeasible for large systems. However, even if the quantum state at
the end of an annealing protocol is not the desired ground state but a superposition of not-too-highly excited states, it might still give a useful approximation
to the solution of the original optimization problem. In our work, we investigate how good of an approximation one can expect to get. We build on recent
advances in the understanding of the structure of excited states and the spectral properties of disordered spin systems (i.e., random optimization problems). In
particular, we show that the two generic paradigms of ergodic and many-body localized phases entail surprisingly different behavior under quantum annealing.
10:48AM A51.00015 Goldiocks probes for noisy interferometry via quantum annealing to
criticality , GABRIEL DURKIN, Berkeley Center for Quantum Information and Computation Quantum annealing is explored as a resource for quantum
information beyond solution of classical combinatorial problems. Envisaged as a generator of robust interferometric probes, we examine a Hamiltonian of N 1
uniformly coupled spins subject to a transverse magnetic field. The discrete many-body problem is mapped onto dynamics of a single one-dimensional particle in
a continuous potential. This reveals all the qualitative features of the ground state beyond typical mean-field or large classical spin models. It illustrates explicitly
a graceful warping from an entangled unimodal to bimodal ground state in the phase transition region. The transitional Goldilocks probe has a component
distribution of width N 2/3 and exhibits characteristics for enhanced phase estimation in a decoherent environment. In the presence of realistic local noise
and collective dephasing, we find this probe state asymptotically saturates ultimate precision bounds calculated previously. By reducing the transverse field
adiabatically, the Goldilocks probe is prepared in advance of the minimum gap bottleneck, allowing the annealing schedule to be terminated early. Adiabatic
time complexity of probe preparation is shown to be linear in N .

Session A52 GQI: Quantum Information Theory 399 - Todd Brun, University of Southern California
8:00AM A52.00001 Toward a quasi-probability representation of matchgate circuits , NINNAT

DANGNIAM, Univ of New Mexico, CHRISTOPHER FERRIE, Univ of Sydney, CARLTON CAVES, Univ of New Mexico Quantum circuits composed of
a particular class of gates called matchgates range from circuits that are classically simulatable to those that can perform universal quantum computation.
Matchgate computation can also be understood from a more physical point of view as a computation with fermionic modes. We attempt to construct a quasi-
probability (phase space) representation of quantum theory in which classically simulatable matchgate circuits are represented positively i.e. non-contextually.
8:12AM A52.00002 Rank deficiency and the Euclidean geometry of quantum states , JONATHAN A
GROSS, CARLTON M CAVES, Center for Quantum Information and Control, University of New Mexico Quantum state tomography requires characterizing
a collection of parameters whose size grows rapidly with the size of the quantum system under consideration. In practice one hopes that prior information about
the system can reduce the number of parameters in need of characterizationfor example, one might expect to find high-quality quantum systems in states of
low rank. Interest in tomographic schemes that return rank-deficient estimates leads us to explore some geometric properties of the space of quantum states
that are analogous to solid angles in three-dimensional Euclidean geometry.
8:24AM A52.00003 Emergence of geometry in quantum states , KATHARINE HYATT, University of California
Santa Barbara, JAMES GARRISON, Joint Quantum Institute, University of Maryland, BELA BAUER, Station Q, Microsoft Research Tensor networks impose
a notion of geometry on the entanglement of a quantum system. In some cases, this geometry is found to reproduce key properties of holographic dualities, and
subsequently much work has focused on using tensor networks as tractable models for holographic dualities. Conventionally, the structure of the network and
hence the geometry is largely fixed a priori by the choice of tensor network ansatz. Here, we evade this restriction and describe an unbiased approach that
allows us to extract the appropriate geometry from a given quantum state. This is based on an algorithm to iteratively find a unitary circuit that transforms a
given quantum state into an unentangled state. We then analyze the structure of the resulting unitary circuits. In the case of critical systems in one dimension,
we recover signatures of scale-invariance in the unitary network, and show that appropriately defined geodesic paths between physical degrees of freedom exhibit
properties of a hyperbolic geometry.
8:36AM A52.00004 Resource destroying maps , ZI-WEN LIU, Massachusetts Inst of Tech-MIT, XUEYUAN HU, Shandong
University, SETH LLOYD, Massachusetts Inst of Tech-MIT Resource theory is a widely-applicable framework for analyzing the physical resources required for
given tasks, such as computation, communication, and energy extraction. In this paper, we propose a general scheme for analyzing resource theories based on
resource destroying maps, which leave resource-free states unchanged but erase the resource stored in all other states. The linearity of the resource destroying
map depends on the convexity of the set of free states, but the scheme can be applied to any resource. In particular, we introduce a group of simple and general
conditions that determine whether a quantum operation exhibits certain resource-free properties. Our theory reveals fundamental connections among basic
elements of resource theories, namely free states, free operations and resource measures. Notably, we find a class of simple measures without optimization that
are monotone nonincreasing under operations that commute with the resource destroying map. We explicitly discuss our theory in the contexts of coherence
and discord-type quantum correlations, two prominent features of nonclassicality, to illustrate properties of resource destroying maps and provide new insights
into these highly active fields.
8:48AM A52.00005 Qudit quantum computation on matrix product states with global sym-
metry , DONGSHENG WANG, DAVID STEPHEN, ROBERT RAUSSENDORF, University of British Columbia Resource states that contain nontrivial
symmetry-protected topological order are identified for universal measurement-based quantum computation. Our resource states fall into two classes: one as
the qudit generalizations of the qubit cluster state, and the other as the higher-symmetry generalizations of the spin-1 Affleck-Kennedy-Lieb-Tasaki (AKLT)
state, namely, with unitary, orthogonal, or symplectic symmetry. The symmetry in cluster states protects information propagation (identity gate), while the
higher symmetry in AKLT-type states enables nontrivial gate computation. This work demonstrates a close connection between measurement-based quantum
computation and symmetry-protected topological order.
9:00AM A52.00006 CHSH Violation for All Two-Qubit Measurement Settings , DANIEL DILLEY, ERIC
CHITAMBAR, Southern IL Univ-Carbondale It is well-known that certain two-qubit quantum states demonstrate nonlocal correlations when Alice and Bob
measure the spin of their systems in particular directions. This is shown by a violation of the so-called CHSH Inequality. Necessary and sufficient conditions
have previously been established for when measurement directions exist that violate the CHSH Inequality for a given two-qubit state. In this talk we turn the
question around and ask whether or not an entangled quantum state exists that demonstrates nonlocal correlations for a given choice of local measurement
directions. We show that the CHSH Inequality can be violated by some quantum state for any choice of distinct local measurement directions, and we explicitly
describe the state that violates the inequality. Furthermore, we show that a maximally entangled state generates the greatest violation of the CHSH Inequality
for any choice of measurements. This provides a stronger type of equivalence between maximal entanglement and maximal nonlocality in CHSH experiments.
9:12AM A52.00007 Approximate reversal of quantum Gaussian dynamics , LUDOVICO LAMI, Universitat
Autnoma de Barcelona, SIDDHARTHA DAS, MARK WILDE, Louisiana State Univ - Baton Rouge Recently, there has been focus on determining the
conditions under which the data processing inequality for quantum relative entropy is satisfied with approximate equality. The solution of the exact equality
case is due to the work of Petz, who showed that the quantum relative entropy between two states stays the same after the action of a quantum channel if
and only if there is a reversal channel that recovers the original states after the channel acts. Furthermore, this reversal channel can be constructed explicitly
and is now called the Petz recovery map. Recent developments have shown that a variation of the Petz recovery map works well for recovery in the case of
approximate equality of the data processing inequality. Our main contribution here is a proof that bosonic Gaussian states and channels possess a particular
closure property, namely, that the Petz recovery map associated to a bosonic Gaussian state and a bosonic Gaussian channel N is itself a bosonic Gaussian
channel. We furthermore give an explicit construction of the Petz recovery map in this case, in terms of the mean vector and covariance matrix of the state
and the Gaussian specification of the channel N .
9:24AM A52.00008 Low-dimensional Manifolds for Efficient Representation of Open Quantum

Systems , NIKOLAS TEZAK1 , Edward L. Ginzton Laboratory, Stanford University, Stanford, USA, NINA AMINI, L2S, CentraleSupelec, France, HIDEO
MABUCHI, Edward L. Ginzton Laboratory, Stanford University, Stanford, USA Weakly nonlinear degrees of freedom in dissipative quantum systems tend to
localize near manifolds of quasi-classical states. We present a family of methods for deriving optimal unitary model transformations based on representations of
finite dimensionally generated Lie groups. The transformations are optimal in that they minimize the quantum relative entropy distance between a given state and
the quasi-classical manifold. This naturally splits the description of quantum states into quasi-classical coordinates that specify the nearest quasi-classical state
and a transformed quantum state that can be represented in fewer basis levels. We derive coupled equations of motion for the coordinates and the transformed
state and demonstrate how this can be exploited for efficient numerical simulation. Our optimization objective naturally quantifies the non-classicality of states
occurring in some given open system dynamics. This allows us to compare the intrinsic complexity of different open quantum systems.
1 Now at Rigetti Quantum Computing, Berkeley, USA
9:36AM A52.00009 Constructing the Bloch sphere without quantum mechanics , MICHAEL MAZUREK,
Institute for Quantum Computing, MATTHEW PUSEY, ROBERT SPEKKENS, Perimeter Institute for Theoretical Physics, KEVIN RESCH, Institute for
Quantum Computing Quantum state and measurement tomography are standard analysis methods which find the quantum states and measurement
operators that explain a set of experimental data. Once the quantum description of an experiment is found, it is often used to draw conclusions about the
experiment, or to make predictions about future ones. However, these techniques cannot be used to identify possible deviations from quantum theory, as they
assume the correctness of quantum mechanics. Here, we develop a quantum-free tomography technique that finds the generalized probability theory (GPT)
that best fits our data. This GPT tomography technique is able to characterize the dimension and shape of the GPT state and effect spaces in an experiment,
providing a predictive theory explaining the specific preparation and measurement procedures performed. We demonstrate our technique with an experiment
manipulating the polarization degree-of-freedom of single photons. The GPT state and effect spaces we construct closely resemble the corresponding spaces for
a qubit, and we place small upper bounds on the maximum amount our experiment may deviate from quantum theory.
9:48AM A52.00010 Quantum information theory of the Bell-state quantum eraser , JENNIFER GLICK,
CHRISTOPH ADAMI, Michigan State University Wave-particle duality has long been recognized as a phenomenon that is unique to quantum systems and
one that is prominently manifested in the quantum eraser experiment. The Bell-state quantum eraser brings this duality to the forefront, as one can retroactively
choose to observe particle-like or wave-like properties, or anything in between. We present a unitary information-theoretic description of the Bell-state quantum
eraser and show that a relationship between the coherence of the quantum state, and the classical information obtained from it, naturally emerges. The trade-off
that we derive between coherence and path information does not rely on any chosen measure of coherence, as it simply follows from the chain rule for quantum
entropies. We conclude that a full information-theoretic analysis of the quantum eraser and other quantum protocols can offer new insights into the origins of
complementarity.
10:00AM A52.00011 Resource reflecting functor and its application to non-uniformity1 , PRIYAA
VARSHINEE SRINIVASAN, BARRY C. SANDERS, ROBIN COCKETT, Univ of Calgary In this work, we formulate an abstract approach to translate one
resource theory to another. We adopt the notion of resource theories as partitioned symmetric monoidal categories and extend this notion by considering
resource-reflecting functors between resource theories. A functor F is a structure preserving map and F is said to be resource-reflecting if F (g) being a free
transformation implies that the transformation g is also free. Thus, a resource-reflecting functor demonstrates that the existence of a free transformation between
two resources in the domain resource theory can be inferred from the existence of a free transformation in the codomain theory. As an example, we construct
one such functor from the resource theory of non-uniformity to a resource theory of majorization. Thus, our work lays a foundation for expressing similarities
between resource theories and for applying results achieved in one resource theory to another. An abstract approach to the translation between theories enables
common patterns to be identified between resource theories thereby reducing the effort of solving the same problem for different theories.
1 BCSappreciates financial support from Alberta Innovates, NSERC, Chinas 1000 Talent Plan and the IQIM, which is an NSF Physics Frontiers Centre
(NSF Grant PHY-1125565) with support of the Gordon and Betty Moore Foundation (GBMF-2644).
10:12AM A52.00012 Any Ontological Model of the Single Qubit Stabilizer Formalism must be
Contextual1 , PIERS LILLYSTONE, JOEL J. WALLMAN, Institute for Quantum Computing, University of Waterloo Quantum computers allow us to
easily solve some problems classical computers find hard. Non-classical improvements in computational power should be due to some non-classical property of
quantum theory. Contextuality, a more general notion of non-locality, is a necessary, but not sufficient, resource for quantum speed-up. Proofs of contextuality
can be constructed for the classically simulable stabilizer formalism. Previous proofs of stabilizer contextuality are known for 2 or more qubits, for example the
Mermin-Peres magic square. In the work presented we extend these results and prove that any ontological model of the single qubit stabilizer theory must be
contextual, as defined by R. Spekkens, and give a relation between our result and the Mermin-Peres square. By demonstrating that contextuality is present in the
qubit stabilizer formalism we provide further insight into the contextuality present in quantum theory. Understanding the contextuality of classical sub-theories
will allow us to better identify the physical properties of quantum theory required for computational speed up.
1 This research was supported by CIFAR, the Government of Ontario, and the Government of Canada through NSERC and Industry Canada.
10:24AM A52.00013 Single-photon Kerr nonlinearities help quantum computation , JOSHUA

COMBES, University of Queensland, BROD DANIEL, Perimeter Institute for Theoretical Physics There is still much debate over whether it is actually
possible to build a CPHASE gate using fully realistic models for cross-Kerr nonlinearities. The main contention is that the multimode nature of traveling
photons precluded a high-fidelity CPHASE gate. This was pointed in two well-known results, due to Shapiro and Gea-Banacloche. In this talk, I will describe
our proposal [1] for a high-fidelity CPHASE gate built out of networks of cross-Kerr interaction sites and counter-propagating photons. In the limit of infinitely
many interaction sites and spectrally narrow wave packets, this network implements a perfect CPHASE gate [2]. Our proposal is fully passive - there is no need
for active switching, error correction, gradient echo memories, wave packet reshaping, etc. Further, it is less resource- intensive than previous proposals. [1] D.
J. Brod and J. Combes, Phys. Rev. Lett. 117, 080502 (2016). [2] D. J. Brod, J. Combes, and J. Gea-Banacloche, Phys. Rev. A 94, 023833(2016).
10:36AM A52.00014 Experimental investigation of the no-signalling principle in parity-time
symmetric theory using an open quantum system. , JIAN-SHUN TANG, YI-TAO WANG, YONG-JIAN HAN, CHUAN-FENG
LI, GUANG-CAN GUO, Key Laboratory of Quantum Information, University of Science and Technology of China The experimental progress achieved
in parity-time (PT) symmetry in classical optics is the most important accomplishment in the past decade and stimulates many new applications, such as
unidirectional light transport and single-mode lasers. However, in the quantum regime, some controversial effects are proposed for PT-symmetric theory, for
example, the potential violation of the no-signalling principle. It is therefore important to understand whether PT-symmetric theory is consistent with well-
established principles. Here, we experimentally study this no-signalling problem related to the PT-symmetric theory using two space-like separated entangled
photons, with one of them passing through a post-selected quantum gate, which effectively simulates a PT-symmetric evolution. Our results suggest that the
superluminal information transmission can be simulated when the successfully PT-symmetrically evolved subspace is solely considered. However, considering
this subspace is only a part of the full Hermitian system, additional information regarding whether the PT-symmetric evolution is successful is necessary, which
transmits to the receiver at maximally light speed, maintaining the no-signalling principle.
Monday, March 13, 2017 11:15AM - 2:15PM

Session B1 DMP DCOMP: Computational Discovery and Design of Novel Materials II 260 - Noa
Marom, Carnegie Mellon University
11:15AM B1.00001 Quantum Machine Learning , ANATOLE VON LILIENFELD, Institute of Physical Chemistry and National
Center for Computational Design and Discovery of Novel Materials (MARVEL), University of Basel Many of the most relevant properties of matter depend
explicitly on atomistic detail, rendering a first principles approach mandatory. Due to the combinatorial scaling of possible compositions and structures this
precludes systematic high-throughput screening in search of new compounds for all but the simplest system classes and properties. Therefore it is desirable to
exploit implicit redundancies, present in repeatedly performed quantum calculations. I will discuss our latest machine learning models of quantum mechanical
observables, trained and applied throughout chemical compound space.
11:51AM B1.00002 Quantum-Chemical Insights from Deep Tensor Neural Networks1 , KRISTOF
T. SCHUTT, FARHAD ARBABZADAH, STEFAN CHMIELA, KLAUS-ROBERT MULLER, Technische Universitat Berlin, ALEXANDRE TKATCHENKO,
University of Luxembourg Discovery of novel materials can be guided by searching databases of known structures and properties. Indeed, electronic structure
calculations and machine learning have recently been combined aiming towards the goal of accelerated discovery of chemicals with desired properties. However,
the design of an appropriate descriptor is critical to the success of these approaches. Here we address this issue with deep neural tensor networks (DTNN): a
deep learning approach that is able to learn efficient representations of molecules and materials [1]. The mathematical construction of the DTNN model provides
statistically rigorous partitioning of extensive molecular properties into atomic contributions a long-standing challenge for quantum-mechanical calculations
of molecules. Beyond achieving accurate energy predictions (1 kcal mol1 ) throughout compositional and configurational space, DTNN provide spatially and
chemically resolved insights into quantum-mechanical properties of molecular systems beyond those trivially contained in the training data. Thus, we propose
DTNN as a versatile framework for understanding complex quantum-mechanical systems based on high-throughput electronic structure calculations. [1] K. T.
Schutt et al., Nat. Comm. (2016).
1 This research is supported by the DFG (MU 987/20-1) and BMBF (01IS14013A).
12:03PM B1.00003 Multifidelity Learning Models for Accurate Bandgap Predictions of Solids
, TURAB LOOKMAN, GHANSHYAM PILANIA, JAMES E. GUBERNATIS, Los Alamos National Laboratory We present a multidelity co-kriging statistical
learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost
accurate predictions of the bandgaps at the highest fidelity level. In addition, the adopted Gaussian process regression formulation allows us to predict the
underlying uncertainties as a measure of our confidence in the predictions. Using a set of 600 Elpasolite compounds as an example dataset and using semi-local
and hybrid exchange correlation functionals within density functional theory as two levels of modelities, we demonstrate the excellent learning performance of the
method against actual high fidelity quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps
or electronic structure methods and extends the utility of high throughput property predictions in a significant way.
12:15PM B1.00004 Finding descriptors for material properties from billions of candidates via
compressed sensing: accurate prediction of crystal structures and band gaps from only chemical
composition , RUNHAI OUYANG, EMRE AHMETCIK, LUCA M. GHIRINGHELLI, MATTHIAS SCHEFFLER, Fritz Haber Institute of the Max Planck
Society Identifying the key physical parameters (termed descriptor) determining the target material properties is a critical step toward material discovery and
rational design. Thus far, systematic methods for the descriptor identification are not well established. In particular, it has been suggested that good descriptors
should both yield an accurate prediction and be physically interpretable [L. M. Ghiringhelli,et al., PRL 114, 105503 (2015)]. In this talk, we present a systematic
scheme for descriptor identification based on sure independent screening [J. Fan and J. Lv, J. R. Statist. Soc. B 70, 849 (2008)] and compressed sensing [E.
Cands and M. B. Wakin, IEEE Signal Proc. Mag. 25, 21 (2008)]. The scheme starts with automatic building of the feature spaces, i.e. all offered candidate
descriptors, and the feature space may contain billions of options. The employed combination of sure independent screening and compressed sensing provides an
efficient scheme for identifying the best low-dimensional descriptor. The approach is demonstrated for the important problems of crystal-structure and band-gap
prediction.
12:27PM B1.00005 A machine learning approach for the classification of metallic glasses , ERIC
GOSSETT, ERIC PERIM, CORMAC TOHER, Mech. Eng. & Mat. Sci., Duke University, DONGWOO LEE, HAITAO ZHANG, Eng. & Appl. Sci., Harvard
University, JINGBEI LIU, SHAOFAN ZHAO, JAN SCHROERS, Mech. Eng. & Mat. Sci., Yale University, JOOST VLASSAK, Eng. & Appl. Sci., Harvard
University, STEFANO CURTAROLO, Mat. Sci., Elec. Eng., Phy. & Chem., Duke University Metallic glasses possess an extensive set of mechanical properties
along with plastic-like processability [1]. As a result, they are a promising material in many industrial applications [2]. However, the successful synthesis of novel
metallic glasses requires trial and error, costing both time and resources. Therefore, we propose a high-throughput approach that combines an extensive set
of experimental measurements with advanced machine learning techniques. This allows us to classify metallic glasses and predict the full phase diagrams for a
given alloy system. Thus this method provides a means to identify potential glass-formers and opens up the possibility for accelerating and reducing the cost of
the design of new metallic glasses. [1] J. Schroers, N. Paton, Amorphous metal alloys form like plastics. Adv. Mater. Processes 164(1), 61-63 (2006) [2] W.
L. Johnson, Bulk glass-forming metallic alloys: science and technology. MRS Bull. 24, 4256 (1999)
12:39PM B1.00006 Machine Learning of ABO3 Crystalline Compounds1 , J. E. GUBERNATIS, P. V.
BALACHANDRAN, T. LOOKMAN, Theoretical Division, Los Alamos National Laboratory We apply two advanced machine learning methods to a database
of experimentally known ABO3 materials to predict the existence of possible new perovskite materials and possible new cubic perovskites. Constructing a list
of 625 possible new materials from charge conserving combinations of A and B atoms in known stable ABO3 materials, we predict about 440 new perovskites.
These new perovskites are predicted most likely to occur when the A and B atoms are a lanthanide or actinide, when the A atom is a alkali, alkali earth, or late
transition metal, and a when the B atom is a p-block atom. These results are in basic agreement with the recent materials discovery by substitution analysis
of Hautier et al. [Inorg. Chem. 50, 656 (2011)] who data-mined the entire ICSD data base to develop the probability that in any crystal structure atom X
could be substituted for by atom Y. The results of our analysis has several points of disagreement with a recent high throughput DFT study of ABO3 crystalline
compounds by Emery et al. [Chem. Mat. 28, 5621 (2016)] who predict few, if any, new perovskites whose A and B atoms are both a lanthanide. They also
predict far more new cubic perovskites than we do: We predict few, if any, with a high degree of probability.
1 This work was supported by the LDRD DR program of the Los Alamos National Laboratory
12:51PM B1.00007 Machine learning energies of 2M elpasolite (ABC2 D6 ) crystals , FELIX A. FABER,
Univ of Basel, ALEXANDER LINDMAA, Linkping University, O. ANATOLE VON LILIENFELD, University of Basel, RICKARD ARMIENTO, Linkping University
Elpasolite is one of the most predominant quaternary crystal structures (AlNaK2 F6 prototype) reported in the Inorganic Crystal Structure Database. We
present a machine learning model to calculate density functional theory quality formation energies for all 2M possible ABC2 D6 elpasolite crystals one can make
up from all main-group elements up to Bi. The models accuracy can be improved systematically, reaching a mean-absolute out of sample error of 0.1 eV/atom
after training on 10k crystals. Out of the 2M crystals, we have identified 128 new structures which we predict to be on the convex hullamong which NFAl2 Ca6 ,
a metallic elpasolite with unusual stoichiometry and negative atomic oxidation state of Al.
1:03PM B1.00008 Understanding magnetism in transition-metal multilayer thin-films on

MgO(001) by using machine-learning technique , K. NAKAMURA, K. NOZAKI, Mie University, K. HUKUSHIMA, The University
of Tokyo, H. KINO, National Institute for Materials Science, T. AKIYAMA, T. ITO, Mie University, T. OGUCHI, Osaka University New computational
approaches for exploring materials with many exciting properties continue to grow in modern material science. In the field of spin-electronics, however, the
effective procedure is still lacking due to a difficulty in treating magnetism, while searching promising ferromagnetic transition-metal (TM) multilayer thin-films
with large perpendicular magnetocrystalline anisotropy (MCA) is strongly desired, e.g., for successful magnetic tunnel junction devices. Here, in order to show
the underlying trends and physics in the magnetism in multilayer thin-film systems, we carried out first principles calculations by employing six-atomic-layer
slabs of Fe and Au (Co and Au) on MgO(001). With an assist of the cluster-expansion method, the magnetic moments are found to follow the Slater-Pauling
rule, i.e., governed by composition of the constituent TMs. In contrast, the MCA energy dramatically depends on the atomic-layer alignments with very large
variation up to 5 meV/atom-area from a negative value of -2 meV/atom-area. Compressing sensing for understanding such dispersive MCA will be further
applied.
1:15PM B1.00009 Inferring low-dimensional microstructure representations using convolu-

tional neural networks , NICHOLAS LUBBERS, TURAB LOOKMAN, KIPTON BARROS, Los Alamos National Laboratory We apply recent
advances in machine learning and computer vision to a central problem in materials informatics: The statistical representation of microstructural images. We
use activations in a pre-trained convolutional neural network to provide a high-dimensional characterization of a set of synthetic microstructural images. Next,
we use manifold learning to obtain a low-dimensional embedding of this statistical characterization. We show that the low-dimensional embedding extracts the
parameters used to generate the images. According to a variety of metrics, the convolutional neural network method yields dramatically better embeddings than
the analogous method derived from two-point correlations alone.
1:27PM B1.00010 Structure prediction for metastable materials: Sn2 N2 1 , STEPHAN LANY, National
Renewable Energy Laboratory, Golden, CO 80401 Recent advances in theoretical structure prediction methods and high-throughput computational techniques
are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies,
since even simple binary non-ground state compounds of common elements may be awaiting discovery. An interesting example of a metastable material is
Sn2 N2 , a mixed valence Sn(II)/Sn(IV) tin nitride, which, due to its metastability relative to metallic Sn, N2 , and Sn3 N4, remained elusive until recently [1]. This
metastability presents a challenge for computational structure prediction, as common ground state search strategies are guided by energy minimization, which
will eventually lead to a phase-separated configuration (Sn+N2 ) instead of the desired Sn2 N2 compound. Initial structure sampling has identified a number of
candidate structures [1], but did not lead to an unequivocal assignment. We present the results of a new hybrid structure sampling approach predicting a bilayer
structure with the possibility of polytypism. [1] C.M. Caskey et al., J. Chem. Phys. 144, 144201 (2016).
1 Supported by DOE-SC-BES (EFRC)
1:39PM B1.00011 Learning phase transitions by confusion , EVERT VAN NIEUWENBURG, YE-HUA LIU, SEBAS-
TIAN HUBER, ETH Zurich Classifying phases of matter is a central problem in physics. For quantum mechanical systems, this task can be daunting owing
to the exponentially large Hilbert space. Thanks to the available computing power and access to ever larger data sets, classification problems are now routinely
solved using machine learning techniques. Here, we propose to use a neural network based approach to find transitions depending on the performance of the
neural network after training it with deliberately incorrectly labelled data. We demonstrate the success of this method on the topological phase transition in
the Kitaev chain, the thermal phase transition in the classical Ising model, and the many-body-localization transition in a disordered quantum spin chain. Our
method does not depend on order parameters, knowledge of the topological content of the phases, or any other specifics of the transition at hand. It therefore
paves the way to a generic tool to identify unexplored transitions.
1:51PM B1.00012 Projected Regression Methods for Inverting Fredholm Integrals: Formalism
and Application to Analytical Continuation1 , LOUIS-FRANCOIS ARSENAULT, RICHARD NEUBERG, LAUREN A. HANNAH,
ANDREW J. MILLIS, Columbia Univ We present a machine learning-based statistical regression approach to the inversion of Fredholm integrals of the first
kind by studying an important example for the quantum materials community, the analytical continuation problem of quantum many-body physics. It involves
reconstructing the frequency dependence of physical excitation spectra from data obtained at specific points in the complex frequency plane. The approach
provides a natural regularization in cases where the inverse of the Fredholm kernel is ill-conditioned and yields robust error metrics. The stability of the forward
problem permits the construction of a large database of input-output pairs. Machine learning methods applied to this database generate approximate solutions
which are projected onto the subspace of functions satisfying relevant constraints. We show that for low input noise the method performs as well or better than
Maximum Entropy (MaxEnt) under standard error metrics, and is substantially more robust to noise. We expect the methodology to be similarly effective for
any problem involving a formally ill-conditioned inversion, provided that the forward problem can be efficiently solved.
1 AJMwas supported by the Office of Science of the U.S. Department of Energy under Subcontract No. 3F-3138 and LFA by the Columbia Univeristy
IDS-ROADS project, UR009033-05 which also provided part support to RN and LH
2:03PM B1.00013 Ferret: an open-source code for simulating thermodynamical evolution and
phase transformations in complex materials systems at mesoscale , SERGE NAKHMANSON, JOHN MANGERI,
KRISHNA PITIKE, LUKASZ KUNA, University of Connecticut, ANDREA JOKISAARI, Northwestern University, S. PAMIR ALPAY, University of Connecticut,
OLLE HEINONEN, Argonne National Laboratory Ferret is an open-source real-space finite-element-method (FEM) based code for simulating behavior of
materials systems with coupled physical properties at mesoscale. It is built on MOOSE, Multiphysics Object Oriented Simulation Environment, and is being
developed by the UConn-ANL collaboration. Here we provide an overview of computational approach utilized by the code, as well as its technical features and
the associated software within our computational tool chain. We also highlight a variety of code application examples that are being pursued in collaboration
with a number of different experimental groups. These applications include (a) evaluations of size- and microstructure-dependent elastic and optical properties of
core-shell nanoparticles, including Zn/ZnO and ZnO/TiO2 core/shell material combinations; (b) modeling of the influence of shape, size and elastic distortions
of monolithic ZnO and Zn/ZnO core/shell nanowires on their optical properties; (c) studies of the properties and domain-wall dynamics in perovskite-ferroelectric
films, nanowires and nanoridges, and (d) investigation of topological phases and size effects in ferroelectric nanoparticles embedded in a dielectic matrix.

Session B2 DCOMP DCP SHOCK: Novel Chemistry under Extreme Conditions 261 - Michael
Pravica, University of Nevada Las Vegas
11:15AM B2.00001 Computational Design of Novel Compounds and Room-temperature Su-

perconductors at High Pressure Conditions , YANMING MA, State Key Lab of Superhard Materials, Jilin University Pressure,
which is a fundamental thermodynamic control on materials properties, reduces inter-atomic distances and profoundly modifies electronic orbitals and bonding
patterns. High pressure has been a versatile tool for creating exotic materials that are not accessible at ambient conditions. Recently, crystal structure prediction
has played a leading role in major high-pressure discoveries. Among various structure prediction methods, CALYPSO method [1] (http://www.calypso.cn) is
developed on top of swarm-intelligence algorithms by taking the advantage of swarm structures smart learning. Application of CALYPSO into prediction of
high-pressure structures has generated a number of exciting discoveries. Examples point to the predicted chemical reactions of Fe/Ni-Xe and Au-Li at high
pressures with the formation of unusual compounds Fe3 /Ni3 Xe and AuLi4 /Li5 , respectively [2-3]. Motivated by our theory, the Fe3 /Ni3 Xe compounds were
recently experimentally synthesized, providing a possible solution on missing Xe paradox towards to Xe storage inside Earth core. Here, Au loses its chemical
identity, and acts as a 6p element by achieving high negative oxidation state (-2). Our prediction of high-Tc superconductivity on highly compressed H2 S [4]
initiated the recent experimental observation of record high 200 K superconductivity in H3 S. Perspective towards to the design of room-T superconductors in
compressed H-rich materials will be presented, including design of high Tc (>100 K) superconductor of TeH4 , the highest H-content superconductor in chalcogen
hydrides [5]. References: [1] Y. Wang, J. Lv, L.Zhu, and Y. Ma, Phys. Rev. B 82, 094116 (2010); Comput. Phys. Commun. 183, 2063 (2012). [2] L. Zhu, et
al, Nature Chem. 6, 644 (2014). [3]G. Yang, et al., J. Am. Chem. Soc. 138, 4046 (2016). [4] Y. Li, et al, J. Chem. Phys. 140, 174712 (2014). [5] X. Zhong,
et al, Phys. Rev. Lett. 116, 057002 (2016).
11:51AM B2.00002 Reactivity of Noble Gases under High Pressure , JORGE BOTANA, Beijing CSCR, Beijing
100193, China, XIAOLI WANG, Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, China , JAKOAH BRGOCH, Univ. Houston,
Dept. Chemistry, Houston, TX 77204 USA., FRANK SPERA, UC Santa Barbara, Dept. Earth Science, Santa Barbara, CA 93106 USA, MATHEW JACKSON,
UC Santa Barbara, Dept. of Earth Science, Santa Barbara, CA 93106 USA, GEORG KRESSE, Univ. Vienna, Faculty of Physics, A-1090 Vienna, Austria,
HAIQING LIN, Beijing CSCR, Beijing 100193, China, MAOSHENG MIAO, CSU Northridge, Department of Chemistry, Northridge, CA 91330, USA There
has been recently a trend in finding how high pressure can enable the reactivity of noble gases (NG). The discovery of Xe oxidation meant a doctrinal change,
by showing that a complete electron shell is not inert to reaction. However reduced NG atoms in chemical compounds were not found, neither experimentally
nor theoretically. Using first-principles electronic structure calculations coupled with a structure prediction method, we have found that Xe, Kr, and Ar can form
thermodynamically stable compounds with Mg at high pressure ( 125, 250, and 250 GPa, respectively). The compounds are metallic and the NG atoms
are negatively charged, suggesting that chemical species with a completely filled shell become reduced. Moreover, Mg2 NG are high-pressure electrides. Inspired
by recent research,1 we extended the study to the mixtures of different compounds of Mg, Li and N with He. We performed a systematic structure search from
104 to 300 GPa for mixtures with different ratios of He.
1 arXiv:1309.3827 [cond-mat.mtrl-sci]
12:03PM B2.00003 Metallic surface states in elemental high-pressure electrides , IVAN NAUMOV,
Carnegie Institution of Washington, RUSSELL HEMLEY, The George Washington University and Lawrence Livermore National Laboratory In their high-
pressure insulating electride phases, the alkali metals Li, Na, and K are unique insulating materials that can be considered as both ionic and covalent. Using
a Berry phase analysis we show that such dual chemical character leads to two types of metallic surface states depending on surface termination/orientation.
As covalent materials with an inverted s p bulk band gap, these high-pressure electrides tend to form metallic Shockley-type surface states within the gap.
On the other hand, as ionic materials, they have polar surfaces that exhibit metallic surface states due to electronic reconstruction in which the electrons
move from the valence band on one surface to the conduction band at the opposite surface, thereby making both the surfaces metallic. The results provide
predictions for future measurements. This research was supported by EFree, an Energy Frontier Research Center funded by the U.S. DOE, Office of Science,
Basic Energy Sciences (award DE-SC0001057). The infrastructure and facilities used were supported by the U.S. DOE/NNSA (award DE-NA-0002006, CDAC).
Work at LLNL was performed under the auspices of the DOE (contract DE-AC52-07NA27344).
12:15PM B2.00004 Quasimolecules in compressed Lithum1 , MAOSHENG MIAO, California State University, ROALD
HOFFMANN, Cornell University, JORGE BOTANA, Beijing Computational Science Research Center, IVAN NAUMOV, Carnegie Institution of Washington,
ROSSELL HEMLEY, The George Washington University Electrides are materials in which some valence electrons are separated from all atoms and occupy
interstitial regions, effectively forming anions with no centering nuclei nor core electrons. Recently, it is found that, under high pressure, alkali metals such as
Li and Na become semiconducting or insulating. As they do so, they adopt structures containing sites that accommodate electrons, leading to the formation of
high-pressure electrides (HPE). Similar phenomena have also been predicted for Mg, Al and several other materials. The driving force for HPE formation may
be attributed to the lack of core electrons in the interstitial sites, which causes the energies of the corresponding quantized orbitals to increase less significantly
with pressure than normal atomic orbitals. These empty sites enclosed by surrounding atoms have been termed interstitial quasiatoms (ISQ); they may show
some of the chemical features of atoms, including the potential of forming covalent bonds. Here we argue that some calculated ISQs in the high-pressure
semiconducting Li phase (oC40, Aba2) actually form covalently bonded pairs. We suggest such quasimolecules may be found in other systems at high pressures
as well.
1 Thework was supported by NSF-funded XSEDE resources (TG-DMR130005), and NSF CNS-0960316, and also by EFree, an Energy Frontier Research
Center funded by U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-SC0001057.
12:27PM B2.00005 Search for high-Tc conventional superconductivity at megabar pressures
in the lithium-sulfur system , LILIA BOERI, CHRISTIAN KOKAIL, Graz Univ of Technology, CHRISTOPH HEIL, 2Department of Materials,
University of Oxford, Parks Road, Oxford OX1 P3H, United Kingdom Motivated by the recent report of superconductivity above 200 K in ultra-dense
hydrogen sulfide, we search for high-Tc conventional superconductivity in the phase diagram of the binary Li-S system, using ab initio methods for crystal
structure prediction and linear response calculations for the electron-phonon coupling. We find that at pressures higher than 20 GPa, several new compositions,
besides the known Li2 S, are stabilized; many exhibit electride-like interstitial charge localization observed in other alkali-metal compounds. Of all predicted
phases, only an fcc phase of Li3 S, metastable before 640 GPa, exhibits a sizable Tc , in contrast to what is observed in sulfur and phosphorus hydrides, where
several stoichiometries lead to high Tc . We attribute this difference to 2s-2p hybridization and avoided core overlap, and predict similar behavior for other
alkali-metal compounds. [1] C. Kokail, C. Heil and L. Boeri, Phys. Rev. B 94, 060502 (R) (2016)
12:39PM B2.00006 Pressure-induced Transformations of Dense Carbonyl Sulfide to Singly

Bonded Amorphous Metallic Solid1 , MINSEOB KIM, Washington State Univ, RANGA DIAS, Washington State University, YASUO
OHISHI, Japan Synchrotron Radiation Research Institute, TAKAHIRO MATSUOKA, Gifu University, JING-YIN CHEN, CHOONG-SHIK YOO, Washington
State University The application of internal or external pressure transforms molecular solids into non-molecular extended solids with diverse crystal structures
and electronic transport properties. Here, we present pressure-induced phase transitions and associated structural and electric transitions of carbonyl sulfide
(OCS) using Raman spectroscopy, X-ray diffraction, resistivity measurement and pair distribution function (PDF) analysis. Linear molcular OCS(R3m, Phase I)
transforms to bent OCS (Cm, Phase II) at 9 GPa, an amorphous, one-dimensional (1D) polymer at 20 GPa (Phase III), and an extended 3D network above 35
GPa (Phase IV) that metallizes at 105 GPa. Series of phase transformations reveal that long-range dipole interaction plays an important role in the transition
regime of dense molecular solid and intermediate nature of OCS between its two isovalent end members of CO2 and CS2 leads to an important chemical concept
for the extended molecular alloy.
1 The present study has been supported by NSF-DMR (Grant No. 1203834), DTRA (HDTRA1-12-01-0020), and Sloan Foundation through the DCO-
EPC.
12:51PM B2.00007 Barochemistry: Predictive Solid State Chemistry1 , CHOONG-SHIK YOO, Washington
State University The application of compression energy comparable to that of chemical bonds, but substantially greater than those of defects and grain
boundaries in solids allows us to pursue novel concepts of high-pressure chemistry (or barochemistry) in materials development by design. At such extreme
pressures, simple molecular solids covert into densely packed extended network structures that can be predicted from first principles. In recent years, a significant
number of new materials and novel extended structures have been designed and discovered in highly compressed states of the first- and second- row elemental
solids, including Li, C, H2 , N2 , O2 , CO, CO2 , and H2 O. These extended solids are extremely hard, have high energy density, and exhibit novel electronic and
nonlinear optical properties that are superior to other known materials at ambient conditions. However, these materials are often formed at formidable pressures
and are highly metastable at ambient conditions; only a few systems have been recovered, limiting the materials within a realm of fundamental scientific
discoveries. Therefore, an exciting new research area has emerged on the barochemistry to understand and, ultimately, control the stability, bonding, structure,
and properties of low Z extended solids. In this paper, we will present our recent research to develop hybrid low Z extended solids amenable to scale up synthesis
and ambient stabilization, utilizing kinetically controlled processes in dense solid mixtures and discuss the governing fundamental principles of barochemistry.
1 This work was performed in support of the NSF (DMR-1203834), DTRA (HDTRA1-12-01-0020), and DARPA (W31P4Q-12-1-0009).
1:27PM B2.00008 Benzene-derived nanothreads1 , MARIA BALDINI, Carnegie Inst of Washington, XIANG LI, Pennsylvania
State University, BO CHEN, Cornell University, EN-SHI XU, TAO WANG, VINCENT H. CRESPI, Pennsylvania State University, SABRI ELATRESH, ROALD
HOFFMAN, Cornell University, JAMES J. MOLIASON, CHRISTOPHER A. TULK, Spallation Neutron Source , Oak Ridge National Laboratory, MALCOLM
GUTHRIE, European Spallation Source, Lund, Sweden, JOHN V. BADDING, Pennsylvania State University The benzene pressure temperature phase
diagram has been widely studied. An irreversible phase transformation to an amorphous hydrogenated carbon occurs after compressing benzene to 20 GPa
[1-6]. Later synthesis of a crystalline one-dimensional sp3 carbon nanomaterial by a kinetically controlled high-pressure solid-state reaction of benzene was
reported [7,8]. These benzene-derived nanothreads may be the first member of a new class of ordered sp3 nanomaterials with unique promise for a diverse
range of energy applications [7,8]. We report in-situ Raman and X-ray diffraction characterization of the formation of nanothreads at high pressure. Nanothread
formation begins at 14 to 20 GPa, as documented by the appearance of a new diffraction signature. The crystal-to-crystal transformation from solid benzene
to nanothreads will be discussed.
1 Thiswork was supported as part of the Energy Frontier Research in Extreme Environments (EFree) Center, an Energy Frontier Research Center funded
by the U.S. Department of Energy, Office of Science under Award Number DE-SC0001057.
1:39PM B2.00009 Dense Carbon Monoxide to 160 GPa: Stepwise Polymerization to Two-
Dimensional Layered Solid.1 , YOUNG JAY RYU, MINSOEB KIM, Washington State University, RANGA DIAS, Lyman Laboratory of
Physics, Harvard University, DENNIS KLUG, Steacie Institute for Molecular Science, National Research Council of Canada, CHOONG-SHIK YOO, Washington
State University Carbon monoxide (CO) is one of simple molecular systems like N2 , O2 and H2 , yet been studied at pressures above 5-10 GPa. It is also
the first molecular system found to transform into a nonmolecular polymeric solid in high energy density at 5.5 GPa; yet, little is known about its structure
and transformation beyond this pressure. This imposes a serious short fall in understanding high-pressure behaviors of heteronuclear diatomic systems like CO
in comparison with those of homonuclear diatomic systems like N2 . Here, we present a series of pressure-induced phase transformations in CO to 160 GPa:
from a molecular solid to a highly colored, low-density polymeric phase I to translucent, high-density phase II to transparent, and indirect-gap semi-metallic
phase III. The properties of these polymorphs are consistent with those expected from recently predicted 1D P2 1 /m, 3D P2 1 2 1 2 1 , and 2D Cmcm structures,
respectively. Thus, the present results suggest a stepwise polymerization of CO triple bonds to ultimately a 2D singly bonded layer structure, as recently found
in dense nitrogen (LP-N)
1 Thepresent study was supported by the DARPA (W31P4Q-12-1-0009 and HR0011-14-C-0035). A part of this work was also supported by NSF-DMR
(Grant No. 1203834) and DTRA (HDTRA1-12-01-0020).
1:51PM B2.00010 Synthesis of Hf8 O7 , a new binary hafnium oxide, at high pressures and high
temperatures1 , BJORN WINKLER, LKHAMSUREN BAYARJARGAL, WOLFGANG MORGENROTH, NADINE SCHRODT, Frankfurt University,
VICTOR MILMAN, BioVia, CHRISTOPHER STANEK, BLAS UBERUAGA, Los Alamos National Laboratory Two binary phases in the system Hf-O have
been synthesized at pressures between 12 and 34 GPa and at temperatures up to 3000 K by reacting Hf with HfO2 using a laser-heated diamond anvil cell. In
situ X-ray diffraction in conjunction with density functional theory calculations have been employed to characterize a previously unreported tetragonal Hf8 O7
phase. This phase has a structure which is based on a fcc Hf packing with oxygen atoms occupying octahedral interstitial positions. Its predicted bulk modulus is
223(1) GPa. The second phase has a composition close to Hf6 O, where oxygen atoms occupy octahedral interstitial sites in a hcp Hf packing. Its experimentally
determined bulk modulus is 128(30) GPa. The phase diagram of Hf metal was further constrained at high pressures and temperatures, where we show that
-Hf transforms to -Hf around 2160(150) K and 18.2 GPa and -Hf remains stable up to at least 2800 K at this pressure.
1 Funding was provided by DFG projects Wi1232 and Ra2585, BMBF projects 05KS7RF1, 05K10RFA, and 05K13RF1, Los Alamos National Laboratory

Session B3 DCMP: Topological insulators: General Theory 262 - Hua Chen, University of Texas, Austin
11:15AM B3.00001 Anisotropic magnetoresistance of topological-insulator surface states in a

parallel magnetic field , A. H. MACDONALD, Department of Physics, University of Texas at Austin, TX 78712, USA, C. M. CANALI, C. M.
HOLMQVIST, Department of Physics and Electrical Engineering, Linnaeus University, SE-391 82 Kalmar, Sweden, A. PERTSOVA, Nordita, Roslagstullsbacken
23, SE-106 91 Stockholm, Sweden; Center for Quantum Materials (CQM), KTH and Nordita, Stockholm, Sweden The influence of external perturbations
on the surface-state (SS) transport properties of topological insulators (TI) is presently the subject of intense investigation. We report on a theoretical analysis
of the influence of an in-plane magnetic field on SS properties. For 2D electron systems confined to semiconductor quantum wells, in-plane magnetic fields yield
transport anisotropy that can be traced to an enhancement in quasiparticle mass for motion in the in-plane direction perpendicular to the field. To verify the
existence of a similar anisotropy in the TI SS system, we consider a long-wavelength four-band model of SSs that is relevant for several TIs with the Bi2 Se3
crystal structure. An in-plane field influences the orbital motion, but leaves the SS momenta as good quantum numbers. The ensuing set of four coupled
Diracs equations, is solved numerically. We find that the magnetic field introduces an in-plane anisotropy in the energy dispersion of Diracs states which affects
the conductivity. We compare the size of the anisotropic orbital magnetoresistance with the anisotropy originating from Zeeman coupling. The results of this
approximate continuum model are compared with the predictions of a realistic tight-binding model for Bi2 Se3 thin films.
11:27AM B3.00002 Bulk excitons in topological insulators , ANDREW ALLOCCA, Univ of Maryland-College Park,
DMITRY EFIMKIN, Univ of Texas at Austin, VICTOR GALITSKI, Univ of Maryland-College Park Excitons formed from surface states of topological
insulators have been thoroughly studied in recent years, but little attention has been given to the properties of excitons formed in the bulk of these materials. In
this work we examine the properties of these bulk excitons, focusing specifically on the signatures of non-trivial topology in the excitonic. We consider models
which can be easily tuned to be either topologically trivial or non-trivial, allowing us to see how the excitonic spectrum and wave functions change between the
two regimes.
11:39AM B3.00003 Theory of hysteretic magneto-transport on the surface of a magnetic three-

dimensional topological insulator , KUNAL TIWARI, McGill University, WILLIAM COISH, McGill University; Canadian Institute for
Advanced Research, TAMI PEREG-BARNEA, McGill University We study the magneto-conductance of the surface of a magnetic strong three-dimensional
topological insulator (MTI)1,2 . An MTI surface is characterized by a two-dimensional Dirac cone dispersion which is gapped by the local magnetization. While
the magnetization causes a gap, magnetic domain walls support one-dimensional chiral states within the bulk and surface gaps. These domain-wall states
carry current and therefore influence the systems magneto-conductance. Our model reproduces a hysteretic feature in magneto-conductance which is seen in
experiment3 .
1 Cui-Zu Chang et al. Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator. Science 340, 167-170
(2013)
2 W. Wang et al. Visualizing ferromagnetic domain behavior of magnetic topological insulator thin films. NPJ Quantum Materials 1, 16023 (2016)
3 Y. Nakajima et al. One-dimensional edge state transport in a topological Kondo insulator. Nature Physics 12, 213-217 (2016)
11:51AM B3.00004 Signatures of topological phase transition in 3d topological insulators from

dynamical axion response , IMAM MAKHFUDZ, Laboratory of Physics Ecole Normale Superieure de Lyon France Axion electrodynamics,
first proposed in the context of particle physics, manifests itself in condensed matter physics in the topological field theory description of 3d topological insulators
and gives rise to magnetoelectric effect, where applying magnetic (electric) field B(E) induces polarization (magnetization) p(m). We use linear response theory
to study the associated topological current using the Fu-Kane-Mele model of 3d topological insulators in the presence of time-dependent uniform weak magnetic
j j
field. By computing the dynamical current susceptibility ijp p (), we discover from its static limit an order parameter of the topological phase transition
j j
between weak topological (or ordinary) insulator and strong topological insulator, found to be continuous.The ijp p () shows a sign-changing singularity at
a critical frequency with suppressed strength in the topological insulating state. Our results can be verified in current noise experiment on 3d TI candidate
materials for the detection of such topological phase transition.
12:03PM B3.00005 Degeneracy and topology for the magnetic space group of CuBi2 O4 , ANDREAS
SCHNYDER, Max Planck Institute for Solid State Research, YANG-HAO CHAN, Institute of Atomic and Molecular Sciences, Academia Sinica, CHING-KAI
CHIU, Univ of Maryland-College Park In the presence of antiferromagnetic order CuBi2 O4 belongs to one of #56 magnetic space groups. Inversion-time-
reversal symmetry leads to 2-fold degeneracy of all the energy bands in the entire Brillouin zones. It surprises us that non-symmorphic symmetries in the
subgroup #56 space group protect 4-fold degeneracy in a symmetric line. We further investigate the topology and surface states of CuBi2 O4 stemming from
its magnetic space group.
12:15PM B3.00006 Nematic Order on the Surface of a Three-dimensional Topological Insulator
, HENNADII YERZHAKOV, University of Alberta, REX LUNDGREN, Joint Quantum Institute, NIST/University of Maryland, JOSEPH MACIEJKO, University
of Alberta and Canadian Institute for Advanced Research We develop a field theoretic description of nematic order and investigate its consequences on the
surface of a three-dimensional topological insulator with a single Dirac cone in both the nodal (the Fermi energy is at the Dirac point) and doped limit. In the
nodal limit at zero temperature, we find a first order phase transition to a nematic phase at the mean-field level. Upon increasing the temperature, we find a
tri-critical point and a continuous critical phase boundary. In the doped limit, we find a continuous phase transition to a nematic helical Fermi liquid. One of
the unique features of this nematic helical Fermi liquid phase which, in principle, can be observed via spin-resolved angle-resolved photoemission spectroscopy,
is the breakdown of spin-momentum locking, except for certain highly-symmetric momenta. Finally, we discuss the non-Fermi liquid behavior at and near the
isotropic-to-nematic phase transition.
12:27PM B3.00007 First-order quantum phase transition in three-dimensional topological

band insulators , VLADIMIR JURICIC, DAVID ABERGEL, Nordita, Center for Quantum Materials, Stockholm University and KTH, Stockholm,
ALEXANDER BALATSKY, Nordita, Center for Quantum Materials, Stockholm University and KTH, Stockholm and Institute for Materials Science, LANL, Los
Alamos, USA It is commonly assumed that the transition between topologically distinct non-interacting gapped phases of fermions is necessarily accompanied
by the closing of the gap as long as the symmetries of the Hamiltonian are maintained. We show that such a quantum phase transition is possible without closing
the gap in the case of a three-dimensional topological band insulator [1]. We demonstrate this by calculating the free energy of the Bernevig-Hughes-Zhang
model, and show that as the band curvature continuously varies, a jump between the band gap minima corresponding to the topologically trivial and nontrivial
insulators occurs. Therefore, this first order phase transition is a generic feature of three-dimensional topological band-insulators. For a certain parameter range
we predict a re-entrant topological phase transition. We discuss our findings in connection with the recent experimental observation of a discontinuous phase
transition in a family of topological crystalline insulators. [1] V. Juricic, D. S. L. Abergel, and A. V. Balatsky, arXiv: 1608.07819.
12:39PM B3.00008 Electromagnetic Response of Three-dimensional Topological Crystalline

Insulators1 , SRINIDHI RAMAMURTHY, YUXUAN WANG, TAYLOR HUGHES, University of Illinois at Urbana-Champaign Topological crystalline
insulators (TCI) are a new class of materials which have metallic surface states on select surfaces due to point group crystalline symmetries. In this letter, we
consider a model for a three-dimensional (3D) topological crystalline insulator with Dirac nodes occurring on a surface that are protected by the mirror and time
reversal symmetry. We demonstrate that the electromagnetic response for such a system is characterized by a 1-form b . b can be inferred from the locations
of the surface Dirac nodes in energy-momentum space. From both the effective action and analytical band structure calculations, we show that the vortex core
of ~b or a domain wall of a component of ~b can trap surface charges.
1 ONR YIP Award N00014-15-1-2383, Gordon and Betty Moore Foundations EPiQS Initiative through Grant No. GBMF4305
12:51PM B3.00009 Emergence of topological quantum effects in thin film topological insulators
through defect engineering , MARYAM SALEHI, NIKESH KOIRALA, MATTHEW J. BRAHLEK, Rutgers University, JISOO MOON, Rutgers
University-New Brunswick, SEONGSHIK OH, Rutgers University Topological insulators (TIs) have received intense attention over the past several years with
the hope of new age of topological electronics or topotronics. However, defects, particularly interfacial defects, have been a major bottleneck along the way.
In this talk, I will discuss how defects have been affecting the properties of thin film TIs and show how defect-engineered TI thin films can reveal heretofore
unobservable aspects of TIs such as topological surface-state quantum Hall effect, (quantum) anomalous Hall effect, quantized Faraday and Kerr rotation, and
finite-size topological phase transition, etc.
1:03PM B3.00010 Interfacial-state coupling induced topological phase transitions in materials

with multiple valleys , XIAO LI, QIAN NIU, Department of Physics, University of Texas at Austin A defining feature of topological insulating
phases is symmetry-protected interfacial Dirac states. By exploiting couplings of multiple interfacial Dirac valleys in a binary superlattice, we establish that
contrasting valley parity exchange forges a unifying bridge to create various topological phases. Ab initio simulations demonstrate that topological phase
transitions can occur due to valley-dependent interfacial-state coupling in both two-dimensional and three-dimensional IV-VI topological crystalline insulators
with multiple valleys.
1:15PM B3.00011 Ferromagnetic transition and fluctuation-induced Dzyaloshinskii-Moriya in-

teraction at the surface of three-dimensional topological insulators , FLAVIO S. NOGUEIRA, Inst. for Theor. Physics
III, Ruhr University Bochum, FERHAT KATMIS, JAGADEESH MOODERA, Deparment of Physics and Francis Bitter Magnet Laboratory, Massachusetts In-
stitute of Technology, ILYA EREMIN, Inst. for Theor. Physics III, Ruhr University Bochum A ferromagnetic insulator (FMI) proximate to the surface of a
three-dimensional topological insulator (TI) generate a gap in the spectrum of surface Dirac fermions, provided an out-of-plane exchange exists. We study the
ferromagnetic transition in TI-FMI structures and show that fluctuations from Dirac fermions induce a Dzyaloshinskii-Moriya (DM) interaction in the effective
free energy of the FMI. This DM interaction arises only if the chemical potential is nonzero. Thus, if the proximity effect gaps the Dirac fermions, this means
that the Fermi level must be outside the gap in order for a DM term to be induced. We also show that the Curie temperature of the ferromagnetic state at
the interface between the TI and FMI is necessarily higher than the bulk Curie temperature of the FMI. This result is corroborated by recent experiments in
Bi2 Se3 -EuS bilayer structures. These results imply an interface critical behavior very different from the bulk FMI.
1:27PM B3.00012 Robust spin-polarized midgap states at step edges of topological crystalline
insulators.1 , DOMENICO DI SANTE, Institut fuer Theoretische Physik, Universitaet Wuerzburg, Germany, PAOLO SESSI, Experimentelle Physik II,
Universitaet Wuerzburg, Germany, MARTIN GREITER, Institut fuer Theoretische Physik, Universitaet Wuerzburg, Germany, TITUS NEUPERT, Physik-Institut,
Universitaet Zuerich, Switzerland, GIORGIO SANGIOVANNI, Institut fuer Theoretische Physik, Universitaet Wuerzburg, Germany, TOMASZ STORY, Institute
of Physics, Polish Academy of Sciences, Warsaw, Poland, RONNY THOMALE, MATTHIAS BODE, Experimentelle Physik II, Universitaet Wuerzburg, Germany
Topological crystalline insulators are materials in which the crystalline symmetry leads to topologically protected surface states with a chiral spin texture,
rendering them potential candidates for spintronics applications. In this talk, I report on the discovery of one-dimensional midgap states at odd-atomic surface
step edges of the three- dimensional topological crystalline insulator (Pb,Sn)Se. A minimal toy model and realistic tight-binding calculations identify them as
spin-polarized flat bands connecting two Dirac points. The midgap states inherit stability through the two-dimensional Dirac metal from the three-dimensional
bulk insulator. This makes (Pb,Sn)Se the first example for a crystal symmetry-protected hierarchy of one- and two dimensional topological modes, which we
experimentally prove to result in a striking robustness to defects, strong magnetic fields, and elevated temperature.
1 This research was supported by DFG-SFB 1170 ToCoTronics project and by the Polish National Science Centre NCN
1:39PM B3.00013 Optical properties of topological insulator nanoparticles1 , GLEB SIROKI, DEREK
LEE, PETER HAYNES, VINCENZO GIANNINI, Imperial College London Topological insulators are materials that have metallic surface states protected by
time-reversal symmetry. Such states are delocalised over the surface and are immune to non-magnetic defects and impurities. Building on previous work [1] we
have studied the interaction of light with topological insulator nanoparticles. Our main finding is that the occupied surface states can lead to charge density
oscillations akin to plasmons in metallic nanoparticles. Furthermore, these oscillations can couple to phonons forming a previously unreported excitation [2].
Because the states are localised at the surface a small number of them is enough to change the absorption spectrum of a particle containing many thousands
of atoms. We are going to show how the effect can be adjusted by varying the particles size and shape. Furthermore, we will discuss the robustness of the
effect in the presence of disorder. In conclusion, topological nanoparticles can be used as a highly-tunable building block to create a metamaterial operating
in THz range. This may be interesting for plasmonics and metamaterials communities as well as researchers working on cavity electrodynamics and quantum
information.
[1] Imura et al, PRB 86, 235119 (2012)
[2] Siroki et al, Nat. Comm. 7, 12375 (2016)
1 G.S.was supported through a studentship in the Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College London
funded by EPSRC Grant No. EP/L015579/1. V.G. acknowledges support of Leverhulme Trust.
1:51PM B3.00014 Effect of disordered geometry on transport properties of three dimensional

topological insulator nanowires , EMMANOUIL XYPAKIS, JUN WON RHIM, Max Planck Institute for the Physics of Complex Systems,
Dresden 01187, Germany, RONI ILAN, Department of Physics, University of California, Berkeley, California 94720, USA, JENS H. BARDARSON, Max Planck
Institute for the Physics of Complex Systems, Dresden 01187, Germany Three dimensional topological insulator nanowires are materials which, while insulating
in the bulk, have a metallic boundary described by a two dimensional Dirac Hamiltonian with antiperiodic boundary conditions. Transport properties of this
system have been extensively studied in the limit where the surface manifold is conformally flat (e.g., a cylinder) in the presence of a random disordered scalar
potential. In this talk I will discuss how this picture is altered when a more realistic surface manifold is chosen, such as a cylinder with a randomly fluctuating
radius.
2:03PM B3.00015 Effects of electronic interactions near the topological semimetal-insulator

quantum phase transition in two dimensions1 , BITAN ROY, MATTHEW FOSTER, Rice University The quasiparticle dispersion
of gapless excitations residing at the quantum critical point (QCP) separating a two dimensional topological Dirac semimetal and a symmetry preserving band
insulator, displays distinct power-law dependence with various components of spatial momenta. In this talk first I will review scaling of various thermodynamic
and transport quantities at this QCP. Next I will demonstrate that even though such noninteracting QCP is stable against sufficiently weak but generic short-range
interaction, the direct transition between the Dirac semimetal and band insulator can either (i) become a fluctuation driven first order transition, or (ii) get
eliminated by an intervening broken symmetry phase, with staggered pattern in charge or spin being two prominent candidates, for sufficiently strong interactions.
The novel quantum critical phenomena associated with the instability of critical excitations toward the formation of various broken symmetry phases will be
discussed. Relevance of our study in strained graphene, black phosphorus, pressured organic compounds and oxide heterostructure will be highlighted.
1 Welch Foundation Grant No. C-1809, NSF CAREER grant no. DMR-1552327

Session B4 DBIO: Systems Biology 263 - Moumita Das, RIT
11:15AM B4.00001 Particle aggregation during receptor-mediated endocytosis , SHENG MAO, ANDREJ
KOSMRLJ, Princeton University Receptor-mediated endocytosis of particles is driven by large binding energy between ligands on particles and receptors
on a membrane, which compensates for the membrane bending energy and for the cost due to the mixing entropy of receptors. While the receptor-mediated
endocytosis of individual particle is well understood, much less is known about the joint entry of multiple particles. Here, we demonstrate that the endocytosis of
multiple particles leads to a kinetically driven entropic attraction, which may cause the aggregation of particles observed in experiments. During the endocytosis
particles absorb nearby receptors and thus produce regions, which are depleted of receptors. When such depleted regions start overlapping, the corresponding
particles experience osmotic-like attractive entropic force. If the attractive force between particles is large enough to overcome the repulsive interaction due to
membrane bending, then particles tend to aggregate provided that they are sufficiently close, such that they are not completely engulfed before they come in
contact. We discuss the necessary conditions for the aggregation of cylindrical particles during receptor-mediated endocytosis and comment on the generalization
to spherical particles.
11:27AM B4.00002 Multiscale Modeling of Angiogenesis and Predictive Capacity , SAMARA PILLAY,
HELEN BYRNE , PHILIP MAINI, University of Oxford Tumors induce the growth of new blood vessels from existing vasculature through angiogenesis. Using
an agent-based approach, we model the behavior of individual endothelial cells during angiogenesis. We incorporate crowding effects through volume exclusion,
motility of cells through biased random walks, and include birth and death-like processes. We use the transition probabilities associated with the discrete model
and a discrete conservation equation for cell occupancy to determine collective cell behavior, in terms of partial differential equations (PDEs). We derive three
PDE models incorporating single, multi-species and no volume exclusion. By fitting the parameters in our PDE models and other well-established continuum
models to agent-based simulations during a specific time period, and then comparing the outputs from the PDE models and agent-based model at later times,
we aim to determine how well the PDE models predict the future behavior of the agent-based model. We also determine whether predictions differ across PDE
models and the significance of those differences. This may impact drug development strategies based on PDE models.
11:39AM B4.00003 Temporal organization of cellular self-replication1 , VICTOR ALEXANDROV, Inst for
Advanced Study, RAMI PUGATCH, ICTP, Trieste Recent experiments demonstrate that single cells grow exponentially in time. A coarse grained model of
cellular self-replication is presented based on a novel concept the cell is viewed as a self-replicating queue. This allows to have a more fundamental look into
various temporal organizations and, importantly, the inherent non-Markovianity of noise distributions. As an example, the distribution of doubling times can be
inferred and compared to single cell experiments in bacteria. We observe data collapse upon scaling by the average doubling time for different environments
and present an inherent task allocation trade-off.
1 Support from the Simons Center for Systems Biology, IAS, Princeon
11:51AM B4.00004 Analysis of a dynamic model of guard cell signaling reveals the stability
of signal propagation , XIAO GAN, RKA ALBERT, Pennsylvania State Univ Analyzing the long-term behaviors (attractors) of dynamic models
of biological systems can provide valuable insight into biological phenotypes and their stability. We identified the long-term behaviors of a multi-level, 70-node
discrete dynamic model of the stomatal opening process in plants. We reduce the models huge state space by reducing unregulated nodes and simple mediator
nodes, and by simplifying the regulatory functions of selected nodes while keeping the model consistent with experimental observations. We perform attractor
analysis on the resulting 32-node reduced model by two methods: 1. converting it into a Boolean model, then applying two attractor-finding algorithms; 2.
theoretical analysis of the regulatory functions. We conclude that all nodes except two in the reduced model have a single attractor; and only two nodes can
admit oscillations. The multistability or oscillations do not affect the stomatal opening level in any situation. This conclusion applies to the original model as
well in all the biologically meaningful cases. We further demonstrate the robustness of signal propagation by showing that a large percentage of single-node
knockouts does not affect the stomatal opening level. Thus, we conclude that the complex structure of this signal transduction network provides multiple
information propagation pathways while not allowing extensive multistability or oscillations, resulting in robust signal propagation. Our innovative combination
of methods offers a promising way to analyze multi-level models.
12:03PM B4.00005 Non-genetic phenotypic variability and its effect on population

performance.1 , THIERRY EMONET, ADAM J WAITE, NICHOLAS W FRANKEL, YANN S DUFOUR, JUNJIAJIA LONG, JESSICA F JOHN-
STON, Yale University Substantial non-genetic diversity in complex behaviors, such as chemotaxis in E. coli, has been observed for decades, but the relevance
of this diversity for the population is not well understood. What are the trade-offs that bacteria face in performing chemotaxis in different environments? Can
population diversity be tailored to resolve these trade-offs? We examined the functional role of non-genetic diversity in cellular migration by measuring the
phenotype and chemotactic performance of tens of thousands of individual, freely-swimming Escherichia coli as they climbed a gradient of attractant. We
discovered that spatial structure spontaneously emerged from initially well-mixed wild type populations due to non-genetic diversity. By manipulating the expres-
sion of a key chemotaxis protein, we established a causal relationship between protein expression, non-genetic diversity, and performance that was theoretically
predicted. This approach generated a complete phenotype-to-performance map, in which we found a nonlinear regime. We used this map to demonstrate how
the shape of a phenotypic distribution can have as large of an effect on performance as changing the mean phenotype, suggesting that evolution could act on
both during the process of adaptation.
1 Wethank Yale HPC, NIGMS 1R01GM106189, and the Allen Distinguished Investigator Program through The Paul G. Allen Frontiers Group for
support
12:15PM B4.00006 Modeling population dynamics of mitochondria in mammalian cells1 , KEL-

LIANNE KORNICK, MOUMITA DAS, Rochester Institute of Technology Mitochondria are organelles located inside eukaryotic cells and are essential for
several key cellular processes such as energy (ATP) production, cell signaling, differentiation, and apoptosis. All organisms are believed to have low levels of
variation in mitochondrial DNA (mtDNA), and alterations in mtDNA are connected to a range of human health conditions, including epilepsy, heart failure,
Parkinsons disease, diabetes, and multiple sclerosis. Therefore, understanding how changes in mtDNA accumulate over time and are correlated to changes in
mitochondrial function and cell properties can have a profound impact on our understanding of cell physiology and the origins of some diseases. Motivated
by this, we develop and study a mathematical model to determine which cellular parameters have the largest impact on mtDNA population dynamics. The
model consists of coupled ODEs to describe subpopulations of healthy and dysfunctional mitochondria subject to mitochondrial fission, fusion, autophagy, and
mutation. We study the time evolution and stability of each sub-population under specific selection biases and pressures by tuning specific terms in our model.
Our results may provide insights into how sub-populations of mitochondria survive and evolve under different selection pressures.
1 This work was supported by a grant from the Moore Foundation.
12:27PM B4.00007 Visualizing the response of a gut bacterial population to antibiotic per-
turbations , BRANDON SCHLOMANN, Department of Physics, University of Oregon, TRAVIS WILES, KAREN GUILLEMIN, Institute of Molecular
Biology, University of Oregon, RAGHUVEER PARTHASARATHY, Department of Physics, University of Oregon Each of our intestines is home to a vast
ecosystem composed of trillions of bacteria in a dynamic environment. Bacterial communities face fluctuations in nutrient influx, invasions by new microbes,
physical disturbances from peristalsis, and, perhaps, the arrival of antibiotic drugs. Metagenomic profiling has shown that antibiotic treatments can cause major
changes in the composition of species present in the gut, at timescales shorter than a day. How this happens is unknown, as these dynamics have never been
observed directly. Ill present recent work that addresses this by using well-defined microbial communities in a model organism, the zebrafish. Light Sheet
Fluorescence Microscopy is used to image a commensal species of Vibrio responding to antibiotic perturbations in the guts of live, larval fish. We find that
sub-lethal concentrations of different classes of antibiotics induce similar physical responses in Vibrio, namely filamentation and reduction of motility. The
arrested bacteria then aggregate and can be ejected via peristalsis, resulting in large population collapses. These observations suggest that antibiotics can cause
large disruptions to gut ecosystems even in low concentrations, and that physical processes may be important drivers of response dynamics.
12:39PM B4.00008 NERNST Vortex Potential Of A Genetic Oscillator , MERRILL GARNETT, BILL JONES,
Garnett McKeen Lab, Inc. The vortex is a dynamic spiral. In molecular biology these have not been reported. We report a vortex compound, with oscillating
energy. Toroglobulin (1) transfers 416 mv. to histone. This histone reductase enriches charge in the chromosome in spool proteins around which DNA is
coiled. Controlling chromosome charge introduces energetics to gene compression. Impedance spectroscopy shows symmetric oscillations. Specific frequencies
show amplitude increases. The Mott-Schottky scans show frequency bands. Histone bands are electronically reduced by Toroglobulin by 416 mv. The Nernst
potentials of chemical systems correlate electric gradient to concentration gradients of charged particles. Charge polarization refers to laminar alignment. In
formation of the Toroglobulin Ginzburg-Landau vortex, the polarization follows filament curvatures which spiral back on themselves. The magnetic dipoles
achieve interactive resonance (esr). This spiral resonator with magnetic interfaces produces the measured Nernst potential.
1. Garnett, M., U.S. Pat. App. No. 62339699, Ruthenium Sphingomyelin Complexes and Methods for Their Use in the Treatment of Tumors, May 20, 2016.
12:51PM B4.00009 Topologically protected modes in non-equilibrium stochastic systems , SURIYA-

NARAYANAN VAIKUNTANATHAN, University of Chicago Non-equilibrium driving of biophysical processes is believed to enable their robust functioning
despite the presence of thermal fluctuations and other sources of disorder. Such robust functions include sensory adaptation, enhanced enzymatic specificity
and maintenance of coherent oscillations. Elucidating the relation between energy consumption and organization remains an important and open question in
non-equilibrium statistical mechanics. Here we report that steady states of systems with non-equilibrium fluxes can support topologically protected boundary
modes that resemble similar modes in electronic and mechanical systems. Akin to their electronic and mechanical counterparts, topological protected boundary
steady states in non-equilibrium systems are robust and are largely insensitive to local perturbations. We argue that our work provides a framework for how
biophysical systems can use non equilibrium driving to achieve robust function.
1:03PM B4.00010 Passive and active response of bacteria under mechanical compression , RENATA
GARCES, Third Institute of Physics - Georg August University, Goettingen, SAMANTHA MILLER, The University of Aberdeen, CHRISTOPH F. SCHMIDT,
Third Institute of Physics - Georg August University, Goettingen, BYOPHYSICS TEAM, THE INSTITUTE OF MEDICAL SCIENCES COLLABORATION
Bacteria display simple but fascinating cellular structures and geometries. Their shapes are the result of the interplay between osmotic pressure and cell wall
construction. Typically, bacteria maintain a high difference of osmotic pressure (on the order of 1 atm) to the environment. This pressure difference (turgor
pressure) is supported by the cell envelope, a composite of lipid membranes and a rigid cell wall. The response of the cell envelope to mechanical perturbations
such as geometrical confinements is important for the cells survival. Another key property of bacteria is the ability to regulate turgor pressure after abrupt
changes of external osmotic conditions. This response relies on the activity of mechanosensitive (MS) channels: membrane proteins that release solutes in
response to excessive stress in the cell envelope. We here present experimental data on the mechanical response of the cell envelope and on turgor regulation of
bacteria subjected to compressive forces. We indent living cells with micron-sized beads attached to the cantilever of an atomic force microscope (AFM). This
approach ensures global deformation of the cell. We show that such mechanical loading is sufficient to gate mechanosensitive channels in isosmotic conditions.
1:15PM B4.00011 An Empirically Calibrated Model of Cell Fate Decision Following Viral
Infection. , SETH COLEMAN, OLEG IGOSHIN, Center for Theoretical Biological Physics - Rice University, IDO GOLDING, Baylor College of Medicine;
Center for Theoretical Biological Physics - Rice University The life cycle of the virus (phage) lambda is an established paradigm for the way genetic networks
drive cell fate decisions. But despite decades of interrogation, we are still unable to theoretically predict whether the infection of a given cell will result in
cell death or viral dormancy. The poor predictive power of current models reflects the absence of quantitative experimental data describing the regulatory
interactions between different lambda genes. To address this gap, we are constructing a theoretical model that captures the known interactions in the lambda
network. Model assumptions and parameters are calibrated using new single-cell data from our lab, describing the activity of lambda genes at single-molecule
resolution. We began with a mean-field model, aimed at exploring the population averaged gene-expression trajectories under different initial conditions. Next,
we will develop a stochastic formulation, to capture the differences between individual cells within the population. The eventual goal is to identify how the
post-infection decision is driven by the interplay between network topology, initial conditions, and stochastic effects. The insights gained here will inform our
understanding of cell fate choices in more complex cellular systems.
1:27PM B4.00012 Information Propagation in Developmental Enhancers , SIDDHARTHA JENA, MICHAEL

LEVINE, Princeton University Rather than encoding information about protein sequence, certain lengths of noncoding DNA, called enhancers, interact with
protein machinery such as transcription factors to precisely regulate gene expression. Enhancers have been studied extensively in the fruit fly Drosophila
melanogaster, where they regulate the expression of developmental genes that establish the blueprint of the adult fly. It has been suggested that enhancer
sequences possess a specific but unknown syntax with regards to the placement and strength of transcription factor binding sites. Moreover, studies in divergent
fly species have shown that compensatory evolution allows for maintenance of enhancer functionality despite considerable variation in primary DNA sequence.
Here, the possible role of enhancers as signal processing modules is studied as a way of explaining these two findings. We first demonstrate how this framework
can be used to explain the fine-tuned spatiotemporal dynamics of gene expression. We then explore the evolutionary pressure on enhancer sequences and the
resulting emergence of enhancers that are linked by compensatory mutations. This study provides a possible mechanism for the function of multiple enhancers
linked to a single gene.
1:39PM B4.00013 Interference of two co-directional exclusion processes: stochastic kinetics of

unconventional gene translation , DEBASHISH CHOWDHURY, BHAVYA MISHRA, Department of Physics, Indian Institute of Technology,
Kanpur 208016, India A molecular machine called ribosome carries out gene translation. During translation, the template mRNA also serves as a track for
the noisy, but directed, motor-like movement of a ribosome that is powered by chemical energy. Many ribosomes can simultaneously move along the same
mRNA, each synthesizing a distinct copy of the same protein. The concept of Totally Asymmetric Simple Exclusion Process (TASEP) provides a natural
theoretical framework for modeling the stochastic ribosome traffic on an mRNA. Here we develop a model of two interfering co-directional TASEP on the same
one-dimensional lattice, but with their respective distinct entry sites which correspond to the sites of initiation of gene translation. The model is motivated by
an unconventional mode of gene translation called Internal Ribosome Entry Site (IRES). We solve the master equations under mean-field approximation and
demonstrate the accuracy of the mean-field predictions by carrying out computer simulations of the model. Our results show the effects of interference of the
flow of the two species of particles on their respective flux and density profiles. We present the rich phase diagram of the model.
1:51PM B4.00014 Heterodimerization of wild-type and mutant fibroblast growth factor re-
ceptors in cell-derived vesicles. , KALINA HRISTOVA, NUALA DEL PICCOLO, SARVENAZ SARABIPOUR, Johns Hopkins University
The activity of receptor tyrosine kinases (RTKs) is controlled through their lateral dimerization in the plasma membrane. RTKs are believed to form both
homodimers and heterodimers, and the different dimers are believed to play unique roles in cell signaling. However, RTK heterodimers remain poorly character-
ized, as compared to homodimers, due to limitations in current experimental methods. Here, we develop a Forster Resonance Energy Transfer (FRET)-based
methodology to assess the thermodynamics of hetero-interactions in the plasma membrane. To demonstrate the utility of the methodology, we use it to study
the hetero-interactions between three Fibroblast Growth Factor Receptors FGFR1, FGFR2, and FGFR3 in the absence of ligand. Our results show that
all possible FGFR heterodimers form, suggesting that the biological roles of FGFR heterodimers may be as significant as the homodimer roles. We further
investigate the effect of two pathogenic point mutations in FGFR3 (A391E and G380R) on heterodimerization. We show that each of these mutations stabilize
most of the heterodimers, with the largest effects observed for FGFR3 wild-type/mutant heterodimers. We thus demonstrate that the methodology presented
here can yield new knowledge about RTK interactions and can further our understanding of signal transduction across the plasma membrane..
2:03PM B4.00015 Reconstructing a network of health deficits during human aging , SPENCER
FARRELL, ARNOLD MITNITSKI, KENNETH ROCKWOOD, ANDREW RUTENBERG, Dalhousie Univ We have developed a computational model of
human aging and mortality that captures Gompertzs law of exponentially increasing mortality with age together with the approximately exponential average
increase of the Frailty Index with age. The Frailty Index is the proportion of binary health deficits that an individual has acquired. Our stochastic dynamical
model consists of a generated network of these interacting health deficits. Using information with respect to mortality, we observe an approximately power-law
spectrum of mutual information of individual deficits with respect to their degree of connectivity in the generated network. To characterize the information
spectrum of real health deficits, we must reconstruct the connectivity of the real network using observational health data. We have used our model data to test
and develop reconstruction algorithms, which we apply to observational data.

Session B5 DBIO: Molecular Biophysics: Structural and Functional Properties 264 - Jeff Wang,
John Hopkins University
11:15AM B5.00001 Increasing protein production rates can decrease the rate at which func-
tional protein is produced , AJEET SHARMA, EDWARD OBRIEN, Department of Chemistry, Pennsylvania State University The rate
at which soluble, functional protein is produced by the ribosome has recently been found to vary in complex and unexplained ways as various translation-
associated rates are altered through synonymous codon substitutions. We combine a well-established ribosome-traffic model with a master-equation model of
co-translational domain folding to explore the scenarios that are possible for the protein production rate, J, and the functional-nascent protein production rate,
F, as the rates associated with translation are altered. We find that while J monotonically increases as the rates of translation-initiation, -elongation and
-termination increase, F can either increase or decrease. F exhibits non-monotonic behavior because increasing these rates can cause a protein to be synthesized
more rapidly but provide less time for nascent-protein domains to co-translationally fold thereby producing less functional nascent protein immediately after
synthesis. We further demonstrate that these non-monotonic changes in F affect the post-translational, steady-state levels of functional protein in a similar
manner. Our results provide a possible explanation for recent experimental observations that the specific activity of enzymatic proteins can decrease with
increased synthesis rates and can in principle be used to rationally-design transcripts to maximize the production of functional nascent protein.
11:27AM B5.00002 Separation and Characterization of DNA Molecules and Intermolecular

Interactions in Pressure-Driven Micro Flow , SARAH FRIEDRICH, Biomedical Engineering Department, Johns Hopkins University,
TZA-HUEI WANG, Mechanical Engineering and Biomedical Engineering Departments, Johns Hopkins University Pressure-driven flow in micron-sized diameter
capillaries can be used to separate DNA molecules by size in a technique called Free Solution Hydrodynamic Separation. By coupling this technique with Cylindrical
Illumination Confocal Spectroscopy, we have developed a highly sensitive and quantitative platform capable of separating DNA molecules by length over a large
dynamic range (25 bp to 48 kbp) in a single run using only picoliters or femtograms of a DNA sample. The optical detection volume completely spans the
capillary cross section, enabling highly efficient single molecule detection for enhanced sensitivity and quantification accuracy via single molecule counting.
Because each DNA molecule generates its own fluorescent burst, these burst profiles can be further analyzed to individually characterize each DNA molecules
shape as it passes through the detection region. We exploit these burst profiles to visualize fluctuations in conformation under shear flow in microcapillaries,
and utilizing combined mobility shift analysis, explore the complex relationship between molecular properties including length and conformation, hydrodynamic
mobility, solution conditions including ion species and concentrations, and separation conditions including flow rate and capillary diameter.
11:39AM B5.00003 Optical Properties of Fresh Biomass Burning Aerosols: A comparison of

experimental measurements and T-Matrix Method Calculations1 , SAMIN POUDEL, SOLOMON BILILIGN, DAMON
SMITH, MARC FIDDLER, K.M FLURCHICK, North Carolina AT State University Due to their abundance the absorption properties of airborne soot aerosols
from biomass burning (BB) may influence directly the atmospheric visibility as well as local and global climate. A major issue with soot particles is that
they cannot be considered as spherical and thus, conventional scattering theories such as the Mie theory results cannot be compared with the experimental
measurements. An adequate numerical treatment is possible with the T-matrix method. We measured the extinction and scattering cross sections of fresh BB
aerosols experimentally in our lab. TEM images of filter samples revealed the shape and morphology of the soot particles. Assuming that the particles can
be approximated by spheroids, T-matrix method can be used. This is a suitable numerical tool, since it is an exact method based on a solution of Maxwells
equations. We used the FORTRAN code provided by Mishchenko and Travis and calculated the absorption, and scattering cross sections of soot. We present
preliminary results comparing the measured and calculated values at selected wavelengths of light.
1 The authors acknowledge the support from the National Science Foundation for this work under grant number NSF-AGS- 1555479
11:51AM B5.00004 Evidence for conformational capture mechanism for damage recognition
by NER protein XPC/Rad4.1 , SAGNIK CHAKRABORTY, Univ of Illinois-Chicago, PETER J. STEINBACH, National Institutes of Health,
DEBAMITA PAUL, JUNG-HYUN MIN, ANJUM ANSARI, Univ of Illinois-Chicago Altered flexibility of damaged DNA sites is considered to play an important
role in damage recognition by DNA repair proteins. Characterizing lesion-induced DNA dynamics has remained a challenge. We have combined ps-resolved
fluorescence lifetime measurements with cytosine analog FRET pair uniquely sensitive to local unwinding/twisting to analyze DNA conformational distributions.
This innovative approach maps out with unprecedented sensitivity the alternative conformations accessible to a series of DNA constructs containing 3-base-pair
mismatch, suitable model lesions for the DNA repair protein xeroderma pigmentosum C (XPC) complex. XPC initiates eukaryotic nucleotide excision repair by
recognizing various DNA lesions primarily through DNA deformability. Structural studies show that Rad4 (yeast ortholog of XPC) unwinds DNA at the lesion
site and flips out two nucleotide pairs. Our results elucidate a broad range of conformations accessible to mismatched DNA even in the absence of the protein.
Notably, the most severely distorted conformations share remarkable resemblance to the deformed conformation seen in the crystal structure of the Rad4-bound
recognition complex supporting for the first time a possible conformational capture mechanism for damage recognition by XPC/Rad4.
1 NSF Univ of Illinois-Chicago
12:03PM B5.00005 Dopant-Engineered Wide-Band Gap Semiconductors for Deep Tissue

Bioimaging. , ACHYUT RAGHAVENDRA, WREN GREGORY, TYLER SLONECKI, TERRI BRUCE, RAMAKRISHNA PODILA, Clemson Univer-
sity Optical spectroscopy promises improved lateral resolution for in vivo imaging but is limited by background fluorescence and photon attenuation. There is
clearly an unmet clinical need for new hybrid approaches that use fluorescence to identify cancer margins intraoperatively during the initial operation. An efficient
strategy to increase the imaging depth and diagnostic capability, beyond what two-photon absorption (2PA) offers, is to use longer excitation wavelengths outside
the water absorption window through three-photon absorption (3PA). Although a variety of existing fluorescent dyes, fluorescent proteins, and calcium indicators
could be used in 3PA, they have low or moderate 3PA cross-sections and suffer from photobleaching. The non-linear 3PA coefficient of such fluorescent probes
is often low necessitating high excitation powers, which could cause overheating, photodamage, and photo-induced toxicity. To address this demand we have
designed dopant-engineered ZnO nanoparticles (d-ZnO NPs) for enabling 3PA with higher penetration depth, lower background noise, and improved spatial
resolution (<1 um) at powers below 5 mW.
12:15PM B5.00006 Non-perturbative Quantification of Ionic Charge Transfer through Nm-

Scale Protein Pores Using Graphene Microelectrodes1 , JINGLEI PING, A. T. CHARLIE JOHNSON, University of Penn-
sylvania, A. T. CHARLIE JOHNSON TEAM Conventional electrical methods for detecting charge transfer through protein pores perturb the electrostatic
condition of the solution and chemical reactivity of the pore, and are not suitable to be used for complex biofluids. We developed a non-perturbative methodology
(fW input power) for quantifying trans-pore electrical current and detecting the pore status (i.e., open vs. closes) via graphene microelectrodes. Ferritin was
used as a model protein featuring a large interior compartment, well-separated from the exterior solution with discrete pores as charge commuting channels.
The charge flowing through the ferritin pores transfers into the graphene microelectrode and is recorded by an electrometer. In this example, our methodology
enables the quantification of an inorganic nanoparticleprotein nanopore interaction in complex biofluids.
1 The
authors acknowledge the support from the Defense Advanced Research Projects Agency (DARPA) and the U.S. Army Research Office under grant
number W911NF1010093.
12:27PM B5.00007 An Enhanced Platform for Bioelectrochemical Systems: A Novel Approach
to Characterize Lipid Structure on Graphene1 , MEGAN FARELL, MAXWELL WETHERINGTON, JOSHUA ROBINSON,
MANISH KUMAR, The Pennsylvania State University Graphene is a two-dimensional material composed of a single carbon layer that offers several appealing
properties including high conductivity, large surface area, and flexibility. Its unique properties make graphene an ideal substrate for several applications, including
energy storage, optical electronics, and medical devices. Functionalizing graphene with a lipid bilayer both increases its biocompatibility and provides a platform
for diverse bioelectrochemical systems. However, characterization of lipids on graphene is challenging since traditional fluorescent methods for characterization
of supported lipid structures are ineffective on graphene due to its highly quenching nature. Furthermore, there are multiple conflicting models published for the
structure of lipids on graphene. We demonstrate that a novel technique using Raman spectroscopy and photoluminescence (PL) allows for characterization of
lipids on graphene while providing additional benefits over conventional setups. We use Raman-PL in conjunction with liquid-AFM and QCM-D to determine
the structure, fluidity, and homogeneity of lipids on graphene.
1 MRI-PSIEE grant
12:39PM B5.00008 Role of Transbilayer Distribution of Lipid Molecules on the Structure and
Protein-Lipid Interaction of an Amyloidogenic Protein on the Membrane Surface1 , KWAN CHENG,
Texas Tech University and Trinity University, SARA CHENG, University of Texas at Austin We used molecular dynamics simulations to examine the
effects of transbilayer distribution of lipid molecules, particularly anionic lipids with negatively charged headgroups, on the structure and binding kinetics of
an amyloidogenic protein on the membrane surface and subsequent protein-induced structural disruption of the membrane. Our systems consisted of a model
beta-sheet rich dimeric protein absorbed on asymmetric bilayers with neutral and anionic lipids and symmetric bilayers with neutral lipids. We observed larger
folding, domain aggregation, and tilt angle of the absorbed protein on the asymmetric bilayer surfaces. We also detected more focused bilayer thinning in the
asymmetric bilayer due to weak lipid-protein interactions. Our results support the mechanism that the higher lipid packing in the protein-contacting lipid leaflet
promotes stronger protein-protein but weaker protein-lipid interactions of an amyloidogenic protein on the membrane surface. We speculate that the observed
surface-induced structural and protein-lipid interaction of our model amyloidogenic protein may play a role in the early membrane-associated amyloid cascade
pathway that leads to membrane structural damage of neurons in Alzheimers disease.
1 NSF ACI-1531594
12:51PM B5.00009 Effective bending rigidity of lipid membranes with coexisting gel and fluid
domains , ELIZABETH KELLEY, National Institute of Standards and Technology, RANA ASHKAR, Oak Ridge National Laboratory, ROBERT BRAD-
BURY, PAUL BUTLER, MICHIHIRO NAGAO, National Institute of Standards and Technology Lipid membranes undergo a wide array of dynamic transfor-
mations that are essential to cell function. These hierarchical dynamics span several decades in length and time scales, ranging from the rotation and diffusion
of individual lipids to the undulation of micron-sized patches of the membrane. Formation of rigid domains in a fluid lipid matrix not only impacts the local
lipid dynamics, but also is predicted to modulate the membrane mechanical properties that govern large-scale membrane deformations. Here we use neutron
spin echo spectroscopy (NSE) to show that the effective bending modulus of lipid membranes with coexisting gel and fluid phases directly depends on the area
fraction of the rigid gel domains. Our experimental results are in good agreement with theoretical predictions for heterogeneous lipid membranes and have
important implications for understanding the effects of rigid inhomogeneities, such as transmembrane proteins or lipid domains, on the elasticity of biological
membranes.
1:03PM B5.00010 Charge Inversion in semi-permeable membranes , SIDDHARTHA DAS, SHAYANDEV SINHA,
HAOYUAN JING, University of Maryland, College Park Role of semi-permeable membranes like lipid bilayer is ubiquitous in a myriad of physiological and
pathological phenomena. Typically, lipid membranes are impermeable to ions and solutes; however, protein channels embedded in the membrane allow the
passage of selective, small ions across the membrane enabling the membrane to adopt a semi-permeable nature. This semi-permeability, in turn, leads to
electrostatic potential jump across the membrane, leading to effects such as regulation of intracellular calcium, extracellular-vesicle-membrane interactions, etc.
In this study, we theoretically demonstrate that this semi-permeable nature may trigger the most remarkable charge inversion (CI) phenomenon in the cytosol-side
of the negatively-charged lipid bilayer membrane that are selectively permeable to only positive ions of a given salt. This CI is manifested as the changing of
the sign of the electrostatic potential from negative to positive from the membrane-cytosol interface to deep within the cytosol. We study the impact of the
parameters such as the concentration of this salt with selectively permeable ions as well as the concentration of an external salt in the development of this CI
phenomenon. We anticipate such CI will profoundly influence the interaction of membrane and intra-cellular moieties (e.g., exosome or multi-cellular vesicles)
having implications for a host of biophysical processes.
1:15PM B5.00011 Characterization of Alzheimers Protective and Causative Amyloid-beta

Variants Using a Combination of Simulations and Experiments , PAYEL DAS, SRIRUPA CHAKRABORTY, ANITA
CHACKO, IBM, BRIAN MURRAY, GEORGES BELFORT, RPI The aggregation of amyloid-beta (A) peptides plays a crucial role in the etiology of
Alzheimers disease (AD). Recently, it has been reported that an A2T mutation in A can protect from AD. Interestingly, an A2V mutation has been also found
to offer protection against AD in the heterozygous state. Structural characterization of these natural A variants thus offers an intriguing approach to understand
the molecular mechanism of AD. Toward this goal, we have characterized the conformational landscapes of the intrinsically disordered WT, A2V, and A2T
A1-42 variant monomers and dimers by using extensive atomistic molecular dynamics (MD) simulations. Simulations reveal markedly different secondary and
tertiary structure at the central and C-terminal hydrophobic regions of the peptide, which play a crucial role in A aggregation and related toxicity. For example,
an enhanced double -hairpin formation was observed in A2V monomer. In contrast, the A2T mutation enhances disorder of the conformational ensemble
due to formation of atypical long-range interactions. These structural insights obtained from simulations allow understanding of the differential aggregation,
oligomer morphology, and LTP inhibition of the variants observed in the experiments and offer a path toward designing and testing aggregation inhibitors.
1:27PM B5.00012 Single-Molecule Studies of Hyaluronic Acid Conformation , SARAH INNES-GOLD,

JOHN BEREZNEY, OMAR SALEH, Univ of California - Santa Barbara Hyaluronic acid (HA) is a charged linear polysaccharide abundant in extracellular
spaces. Its solution conformation and mechanical properties help define the environment outside of cells, play key roles in cell motility and adhesion processes,
and are of interest for the development of HA biomaterials. Intra-chain hydrogen bonds and electrostatic repulsion contribute to HAs physical structure, but
the nature of this structure, as well as its dependence on solution electrostatics, are not well-understood. To address this problem, we have investigated HA
conformation and mechanical properties under a range of solution conditions systematically designed to affect charge screening or hydrogen bonding. We used
magnetic tweezers to apply biological-scale stretching forces to individual HA chains under varying solution conditions.

Session B6 DPOLY: Thin Films - Block Copolymers 265 - Bryan Vogt, University of Akron
11:15AM B6.00001 Solvent-Vapor-Mitigation of Electrostatics in 3D Cyclopropenium Diblock
Copolyelectrolyte Network , SEBASTIAN RUSSELL1 , SANAT KUMAR2 , LUIS CAMPOS3 , Columbia University Photolithography is
progressively becoming an obsolete manufacturing technique in the microelectronic industry as block copolymer (BCP) nanoassembles approach sub 10-nm
features sizes. Thermodynamically, the morphology and limiting feature size, for BCP, are determined by the relative volume fraction and magnitude of the
incompatibility (N) between each block. Therefore, to achieve smaller dimensions, it is imperative to devise copolymer systems that are strongly segregating
(N >>10) by utilizing high monomer incompatibility, large . For synthetic cylinder forming BCPs, achieving sub-10 nm features with a high degree of lateral
ordering still remains a challenge. Covalently bound ions could potentially be a route towards enhancing the segmental incompatibility and this presentation will
focus on the self-assembly of post-polymerization functionalized cyclopropenium-ion diblock copolyelectrolytes (DBCPE) through solvent vapor annealing. By
varying the BCPEs total degree of polymerization and charge fraction we have mapped the kinetic phase-space. This control over morphology has opened the
door to sub-10nm features with tunable densities by varying the length of the neutral and polyelectrolyte block, respectively.
1 Chemical Engineering Department

2 Chemical Engineering Department
3 Chemistry Department
11:27AM B6.00002 String method study of heterogeneous nucleation , SARAH DAWSON, AN-CHANG SHI,
McMaster Univ The self-assembly of block copolymers into ordered microphases typically proceeds through nucleation. The free-energy barrier and the
nucleation pathway are altered in the presence of a nucleating agent. By exploiting this fact, recent theoretical work has shown that an appropriately designed
substrate may be used to fabricate defect-free films of block copolymers in an ordered phase. In this work, we look at a method for quantifying the effect of
heterogeneities on the nucleation pathway in a model system. We find the minimum free energy path between the initial, metastable state and the stable state
using the string method. We investigate the change in height of the free-energy barrier when the interface is included. The results obtained are compared with
those from classical nucleation theory.
11:39AM B6.00003 Reduced defectivity in lamellae through combined thermal and solvent
annealing , CORINNE CARPENTER, KRIS DELANEY, GLENN FREDRICKSON, Univ of California - Santa Barbara We present a combination of
string calculations and self-consistent field theoretic (SCFT) calculations of a symmetric block copolymer (BCP) in the presence of a small molecule solvent in
order to examine its effects on the stability of dislocations and disclinations in confined lamellar systems. The use of string calculations provides information
about the relevant energy barriers in the melting pathways of the two relevant defects at a range of solvent concentrations. As the defect is resolvated, we
expect its extensive free energy difference from the perfect lamellar structure to increase, leading to a lower concentration of these defects at equilibrium. By
combining these defect energies and their solvent conditions, we propose potential experimental annealing conditions for the removal of the two most prominent
defects in the confined lamellar system.
11:51AM B6.00004 Block copolymer films: Hierarchical meshes and bottlebrush morphologies
, CAROLINE ROSS, Massachusetts Institute of Technology Thin films of microphase separated block copolymers have applications in diverse fields including
nanolithography, porous membranes, and nanostructured surfaces. Block copolymers with a polydimethylsiloxane (PDMS) block, such as polystyrene-b-PDMS
(PS-b-PDMS), are particularly attractive for producing nanoscale patterns due to their high interaction parameter and to the etch selectivity and etch resistance
of the PDMS block with respect to the organic block. In this presentation we will first illustrate how sequential multilevel assembly of PS-b-PDMS with different
molecular weights can produce nanomesh structures consisting of overlaid orthogonal cylindrical microdomains, without requiring layer-by-layer alignment or high-
resolution lithographic templating. The mechanism for orthogonal self-assembly is investigated using both experiment and self-consistent field theory, showing
that the height and chemical preference of the underlying surface are critical process parameters. Furthermore, these hierarchical topographical surfaces show
extreme hydrophobicity, providing a simple method for surface property modification. We then discuss how the well-known relationship between microdomain
period and degree of polymerization, which limits the scaling of block copolymers, can be overcome through the use of novel molecular architectures. Thin
films of pseudo-alternating bottlebrush block copolymers show a microdomain period governed by the brush length instead of the backbone length, leading for
example to 10-nm microdomains from polymers of 600 kg/mol. These patterns can be guided using topographical templates. Finally, we demonstrate the
thin-film morphologies of PS-b-PDMS with majority PDMS, including the use of UV irradiation to stabilise the microdomains after solvent vapor annealing.
These results illustrate the diversity of possible morphologies, periods and microdomain orientations obtained from PS-b-PDMS block copolymers.
12:27PM B6.00005 Annihilation Kinetics of Dislocation Pairs in Directed Self-Assembly of

Block Copolymer Thin Films , SU-MI HUR, Chonnam Natl Univ, VIKRAM THAPAR, ABELARDO RAMREZ-HERNNDEZ, PAULINA
RINCON DELGADILLO, PAUL NEALEY , JUAN DE PABLO, University of Chicago Understanding the mechanism of defect annihilation in block copolymer
self-assembly is critical in developing materials and processes leading to target morphologies. The complex interactions between unstable defects in a high defect
density drive the ordering formation at the beginning stage of self-assembly. But, the latter stage involves metastable distinguishable defects. Here, our study
is focused on understanding the motion of these defects and interactions among them. Previous studies have predicted the minimum free energy path (MFEP)
connecting a jog defect (adjacent dislocations with the opposite sign of Burgers vector) to a perfect lamellae, and showed that defect annealing is an activated
process. This MFEP shows a kinetic energy barrier only in the order of kT, implying that the system can make a transition to perfect lamellae easily. However,
since the attraction between the dislocations decays with distance, two initially separated dislocation pair will interact weakly and the precise route to their
annihilation has to be investigated. In this work, we present calculations aiming to understand how such dislocation pairs interact and move toward perfect
lamellae both on patterned and unpatterned substrates. We also discuss how pinning on guiding stripes alters the MFEP. Our results further provide an
explanation of experimental observations, which show a difference in the frequency of encountering dislocation pairs depending on the relative position to the
guiding stripes.
12:39PM B6.00006 Coarse-Graining Polymer Field Theory for Fast and Accurate Simulations
of Directed Self-Assembly1 , JIMMY LIU, KRIS DELANEY, GLENN FREDRICKSON, University of California Santa Barbara To design
effective manufacturing processes using polymer directed self-assembly (DSA), the semiconductor industry benefits greatly from having a complete picture of
stable and defective polymer configurations. Field-theoretic simulations are an effective way to study these configurations and predict defect populations.
Self-consistent field theory (SCFT) is a particularly successful theory for studies of DSA. Although other models exist that are faster to simulate, these models
are phenomenological or derived through asymptotic approximations, often leading to a loss of accuracy relative to SCFT.
In this study, we employ our recently-developed method to produce an accurate coarse-grained field theory for diblock copolymers. The method uses a force-
and stress-matching strategy to map output from SCFT simulations into parameters for an optimized phase field model. This optimized phase field model is just
as fast as existing phenomenological phase field models, but makes more accurate predictions of polymer self-assembly, both in bulk and in confined systems.
We study the performance of this model under various conditions, including its predictions of domain spacing, morphology and defect formation energies.
1 Samsung Electronics
12:51PM B6.00007 Film growth kinetics and electric field patterning during electrospray depo-
sition of block copolymer thin films1 , KRISTOF TOTH, Yale Univ, HANQIONG HU, YOUNGWOO CHOO, MICHAEL LOEWENBERG
, CHINEDUM OSUJI, Yale University The delivery of sub-micron droplets of dilute polymer solutions to a heated substrate by electrospray deposition (ESD)
enables precisely controlled and continuous growth of block copolymer (BCP) thin films. Here we explore patterned deposition of BCP films by spatially varying
the electric field at the substrate using an underlying charged grid, as well as film growth kinetics. Numerical analysis was performed to examine pattern fidelity
by considering the trajectories of charged droplets during flight through imposed periodic field variations in the vicinity of the substrate. Our work uncovered
an unexpected modality for improving the resolution of the patterning process via stronger field focusing through the use of a second oppositely charged grid
beneath a primary focusing array, with an increase in highly localized droplet deposition on the intersecting nodes of the grid. Substrate coverage kinetics are
considered for homopolymer deposition in the context of simple kinetic models incorporating temperature and molecular weight dependence of diffusivity. By
contrast, film coverage kinetics for block copolymer depositions are additionally convoluted with preferential wetting and thickness-periodicity commensurability
effects.
1 NSF GRFP
1:03PM B6.00008 Vertically Oriented Microdomains of Lamellar Block Copolymer Films with
High Temperature Gradient Cold Zone Annealing , MONALI BASUTKAR, Univ of Akron, SAUMIL SAMANT, Intel Cor-
poration, JOSEPH STRZALKA, Argonne National Laboratory, ALAMGIR KARIM, Univ of Akron Directed Self-Assembly (DSA) to orient lamellar Block
Copolymer (l-BCP) microdomains vertical is essential to future nanotechnology applications ranging from ion conducting membranes for batteries to nano-
lithography owing to their high surface area to volume ratio, aspect ratio and smooth sidewall profile. Progress has been made in developing vertically ordered
l-BCP thin films through strategies such as neutral substrate brushes and top coats, graphoepitaxy, nanoscale roughness, etc. We report the DSA design
and development of highly ordered vertical l-BCP microdomains of polystyrene-b-polymethyl methacrylate films by a dynamic thermal gradient process, Cold
Zone Annealing with Sharp thermal gradient (CZA-S). This rapid (2-4 min.) one-step CZA-S process demonstrates vertical ordering in l-BCP films that are
multiple times thicker than the domain spacing Lo (upto 850nm, 23Lo ) without any substrate pretreatment. We demonstrate the dynamics of nanostructure
formation and morphology evolution in l-BCP films along the CZA-S thermal gradient through insitu Grazing Incidence Small Angle X-ray Scattering that
reveals fundamental insights into the physics of vertical ordering in l-BCPs through this process.
1:15PM B6.00009 Pathway-engineered highly aligned block copolymer array using soft-shear
laser zone annealing , YOUNGWOO CHOO, Yale University, PAWEL MAJEWSKI, KEVIN YAGER, Brookhaven National Lab, CHINEDUM OSUJI,
Yale University Directed self-assembly (DSA) of block copolymers (BCPs) using soft-shear laser zone annealing (SS-LZA) was employed as a scalable and
cost-effective method to fabricate highly ordered nanoscale templates. A systematic series of studies were conducted to elucidate the roles of surface neutrality
and alignment pathway on the SS-LZA process. BCP thin films were prepared in a simple and rapid two-step non-equilibrium process that enables to engineer
the alignment pathway of the block copolymers to achieve high unidirectional order of the BCP array. Cylinder-forming poly(styrene-b-methylmethacrylate)
(PS-b-PMMA) thin films were deposited on non-preferential substrates followed by SS-LZA to align the cylinders parallel to the substrate. The resulting
cylinders show high correlation length over large area (100 m) with order parameter (S) 1. The films were then thermally annealed using rapid photothermal
processor. After the post-annealing, we observe that the orientation of BCP microdomain shifts to perpendicular orientation while it maintains its lateral order.
We explore the effect of SS-LZA on the revolution of correlation length and retention of the grain size after post-annealing process.
1:27PM B6.00010 Designing a Cubically Packed Contact Hole Template based on a simple
Flat Plate Confinement of di-Block Copolymers: A Coarse-Grained Molecular Dynamics Study ,
SHUBHAM PINGE, Cornell University, GUANYANG LIN, DURAIRAJ BASKARAN, MUNIRATHNA PADMANABAN, RD Center, EMD Performance Materials
Corp., YONG JOO, Cornell University Using a large-scale coarse-grained molecular dynamics framework, we investigate the interplay between confinement
length and morphology formed by asymmetric di-block copolymers (BCPs) like PS-b-PMMA with 30 vol % minor phase under various confinements by surfaces
selectively biased towards the minor phase. In particular, we demonstrate that a length scale argument in a simple flat plate confinement can offer a predictive
tool in designing the confined morphology formed in an intricate nano-lithographic template such as cubically packed pillars. Studies on a tight confinement of
BCPs between two flat plates with separation of 17 show the presence of a critical polymer chain length above which a transition from a 3-layers of minor domain
to 2-layers is observed. Relaxing the confinement length to 42 showed a transition from multi-layer morphology (3) to a three layer morphology. These results
are used to design a topographic template of cubically packed pillars forming cubically packed contact-hole patterns. The least and largest radial separation
between adjacent pillars are kept at 17 and 42, respectively. A direct correlation was observed in the number of minor domain layers of the maximum and
minimum confinement dimensions with the 17 and 42 flat plate trials.
1:39PM B6.00011 Parametric Conditions for the Directed Self Assembly of Block Copoly-
mers using a Topographically Patterned Angled Substrate and Grafted Brush1 , NATHAN REBELLO,
VAIDYANATHAN SETHURAMAN, GREGORY BLACHUT, CHRISTOPHER ELLISON, GRANT WILLSON, VENKAT GANESAN, University of Texas, Austin
Single chain in mean field theory simulations is utilized to study the self-assembly of block copolymers (BCP) in thin films that are guided by a trapezoidal
substrate and backfilled with random copolymers. The influence of the sidewall and substrate surface geometry guidelines on the self-assembly of BCPs are
explored, and we identify the conditions that lead to the formation of perpendicular lamellar morphologies. We tune the chemical affinity of the substrate sidewall
and its angle of inclination in order to obtain optimal conditions for self assembly, and compare these results with the traditional rectangular substrate. We
find that when the substrate surface and sidewall are preferential to the same BCP component, lamellar formation occurs with high fidelity across all substrate
angular modifications and becomes moderately favorable at a shorter substrate width with upper and lower angular extremities. On the other hand, when the
sidewall and substrate surface are preferential to different blocks, high favorability is displayed with intermediate taper angles, and with shallower angles with
short or large substrate widths.
1 Texas Advanced Computing Center
1:51PM B6.00012 Orienting Block Copolymer Thin Films via Entropy and Surface Plasma
Treatment , RONG-MING HO, KAI-YUAN LU, TING-YA LO, Natl Tsing Hua Univ, ASHKAN DEHGHAN, AN-CHANG SHI, McMaster University,
GEORGOPANOS PROKOPIOS, APOSTOLOS AVGEROPOULOS, University of Ioannina Controlling the orientation of nanostructured thin films of block
copolymers (BCPs) is essential for next generation lithography. In the thin-film state, how to achieve the perpendicular orientation of the nanostructured
microdomains remains challenging due to the interfacial effects from the air and also the substrate, especially for the blocks with silicon containing segments
which usually have different surface energies, favoring parallel microdomain orientation. Here, we show that entropic effect can be used to control the orientation
of BCP thin films. Specifically, we used the architecture of star-block copolymers consisting of polystyrene (PS) and poly(dimethylsiloxane) (PDMS) blocks to
regulate the entropic contribution to the self-assembled nanostructures. Moreover, we aim to achieve the formation of perpendicular orientation from the air
surface via surface plasma treatment to neutralize the interfacial energy difference. By combining the architecture effect (entropy effect) on BCP self-assembly
and the surface plasma treatment (enthalpy effect), well-defined perpendicular PDMS microdomains in the PS-b-PDMS thin film can be formed from the bottom
of non-neutral substrate and the top of the thin film surface, giving great potential for lithographic applications.
2:03PM B6.00013 Line and Dot Dual Nanopatterns by using Miktoarm Block Copolymer
with Photocleavable Linker , CHUNGRYONG CHOI, JICHOEL PARK, K. L. VINCENT JOSEPH, JAE YONG LEE, SEONGHYEON AHN,
JONGHEON KWAK, JIN KON KIM, Pohang Univ of Sci & Tech Block copolymers capable of various nanodomains with size of 10100 nm, for instance,
spheres, cylinders, and lamellae, have received great attention because of their applicability to nanolithography. However, a nanodomain having a single shape (or
size) is only achieved at a given block copolymer, because the volume fraction of one of the block in a block copolymer thermodynamically controls nanodomain.
However, nano-patterns with multiple shapes and sizes are required for the next-generation of nanolithography. In this study, we synthesize a miktoarm block
copolymer of which microdomains are transformed from cylinders to lamellae by UV irradiation. We fabricate dot and line patterns on a single substrate.

Session B7 DCOMP DMP-DCMP DCP-DBIO: Computational Physics at the Petascale and
Beyond II 266 - Nichols Romero, Argonne National Laboratory
11:15AM B7.00001 Adaptive sampling strategies with high-throughput molecular dynamics1 ,
CECILIA CLEMENTI, Rice University Despite recent significant hardware and software developments, the complete thermodynamic and kinetic characterization
of large macromolecular complexes by molecular simulations still presents significant challenges. The high dimensionality of these systems and the complexity
of the associated potential energy surfaces (creating multiple metastable regions connected by high free energy barriers) does not usually allow to adequately
sample the relevant regions of their configurational space by means of a single, long Molecular Dynamics (MD) trajectory. Several different approaches have
been proposed to tackle this sampling problem. We focus on the development of ensemble simulation strategies, where data from a large number of weakly
coupled simulations are integrated to explore the configurational landscape of a complex system more efficiently. Ensemble methods are of increasing interest
as the hardware roadmap is now mostly based on increasing core counts, rather than clock speeds. The main challenge in the development of an ensemble
approach for efficient sampling is in the design of strategies to adaptively distribute the trajectories over the relevant regions of the systems configurational
space, without using any a priori information on the system global properties. We will discuss the definition of smart adaptive sampling approaches that can
redirect computational resources towards unexplored yet relevant regions. Our approaches are based on new developments in dimensionality reduction for high
dimensional dynamical systems, and optimal redistribution of resources.
1 NSF CHE-1152344, NSF CHE-1265929, Welch Foundation C-1570
11:51AM B7.00002 Freud: a software suite for high-throughput simulation analysis , ERIC HARPER,
MATTHEW SPELLINGS, JOSHUA ANDERSON, SHARON GLOTZER, Univ of Michigan - Ann Arbor Computer simulation is an indispensable tool for the
study of a wide variety of systems. As simulations scale to fill petascale and exascale supercomputing clusters, so too does the size of the data produced, as
well as the difficulty in analyzing these data. We present Freud, an analysis software suite for efficient analysis of simulation data. Freud makes no assumptions
about the system being analyzed, allowing for general analysis methods to be applied to nearly any type of simulation. Freud includes standard analysis methods
such as the radial distribution function, as well as new methods including the potential of mean force and torque and local crystal environment analysis. Freud
combines a Python interface with fast, parallel C++ analysis routines to run efficiently on laptops, workstations, and supercomputing clusters. Data analysis
on clusters reduces data transfer requirements, a prohibitive cost for petascale computing. Used in conjunction with simulation software, Freud allows for smart
simulations that adapt to the current state of the system, enabling the study of phenomena such as nucleation and growth, intelligent investigation of phases
and phase transitions, and determination of effective pair potentials.
12:03PM B7.00003 Efficient Calculation of Exact Exchange Within the Quantum Espresso
Software Package , TAYLOR BARNES, THORSTEN KURTH, Lawrence Berkeley Natl Lab, PIERRE CARRIER, NATHAN WICHMANN, Cray,
DAVID PRENDERGAST, Lawrence Berkeley Natl Lab, PAUL KENT, Oak Ridge Natl Lab, JACK DESLIPPE, Lawrence Berkeley Natl Lab Accurate
simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT,
these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals
that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved
algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the
use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude
for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi Knights Landing architecture, which largely powers
NERSCs new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface
and computation of the X-ray absorption spectra of transition metal oxides.
12:15PM B7.00004 Parallel performance for large scale GW calculation using the OpenAtom
software1 , SUBHASISH MANDAL, MINJUNG KIM, Yale University, ERIC MIKIDA, KAVITHA CHNDRASEKAR, ERIC BOHM, University of Illinois
Urbana-Champaign, NIKHIL JAIN, Lawrence Livermore National Laboratory, LAXMIKANT V. KALE, University of Illinois Urbana-Champaign, GLENN J.
MARTYNA, IBM Thomas J. Watson Research Center, SOHRAB ISMAIL-BEIGI, Yale University One of the accurate ab initio electronic structure methods
that goes beyond density functional theory (DFT) to describe excited states of materials is GW-BSE method. Due to extreme computational demands of this
approach, most ab initio GW calculations have been confined to small units of cells of bulk-like materials. We will describe our collaborative efforts to develop
new parallel software that permits large scale and efficiently parallel GW calculations. Our GW software is interfaced with the open source ab initio plane wave
pseudopotential OpenAtom software (http://charm.cs.uiuc.edu/OpenAtom/) that takes the advantage of Charm++ parallel framework. We will present our
real-space computational approach, parallel algorithms and parallel scaling performance for the GW calculation and compare to other available open source
software.
1 This collaboration is supported by an NSF SI2-SSI grant (ACI-1339804).
12:27PM B7.00005 Large scale ab initio molecular dynamics using the OpenAtom software1
, SOHRAB ISMAIL-BEIGI, SUBHASISH MANDAL, MINJUNG KIM, Yale University, ERIC MIKIDA, ERIC BOHM, PRATEEK JINDAL, University of Illinois
at Urbana Champaign, NIKHIL JAIN, Lawrence Livermore National Laboratory, LAXMIKANT KALE, University of Illinois at Urbana Champaign, GLENN
MARTYNA, IBM T. J. Watson Research Center First principles molecular dynamics approaches permit one to simulate dynamic and time-dependent
phenomena in physics, chemistry, and materials science without the use of empirical potentials or ad hoc assumptions about the interatomic interactions
since they describe electrons, nuclei and their interactions explicitly. We describe our collaborative efforts in developing and enhancing the OpenAtom open
source ab initio density functional software package based on plane waves and pseudopotentials (http://charm.cs.uiuc.edu/OpenAtom/). OpenAtom takes
advantage of the Charm++ parallel framework. We present parallel scaling results on a large metal organic framework (MOF) material of scientific and potential
technological interest for hydrogen storage. In the process, we highlight the capabilities of the software which include molecular dynamics (Car-Parrinello or
Born-Oppenheimer), k-points, spin, path integral beads for quantum nuclear effects, and parallel tempering for exploration of complex phase spaces. Particular
efforts have been made to ensure that the different capabilities interoperate in various combinations with high performance and scaling. Comparison to other
available open source software will also be assessed.
1 This collaboration is supported NSF SI2-SSI grant ACI-1339804.
12:39PM B7.00006 Exploring ultrafast dynamics in photoexcited layered materials by large-

scale quantum molecular dynamics simulations1 , ARAVIND KRISHNAMOORTHY, CACS, USC, LINDSAY BASSMAN, CACS,
Dept. of Physics & Astronomy, AIICHIRO NAKANO, RAJIV KALIA, PRIYA VASHISHTA, CACS, Depts. of Physics & Astronomy, Computer Science, and
Chemical Engg. and Material Science, USC, HIROYUKI KUMAZOE, MASAAKI MISAWA, FUYUKI SHIMOJO, Dept. of Physics, Kumamoto University
Understanding ultrafast dynamics in photoexcited few-layer transition metal dichalcogenide crystals is crucial for synthesis and functionalization of these materials.
These dynamics also hold the key to unraveling phenomena such as anisotropic thermal transport and anomalous lattice expansion. But, a thorough investigation
of such dynamics requires computationally-demanding ab initio methods to capture electron-phonon interactions as well as a laterally-large simulation cells to
account for long-range vibrational modes that are not sampled in small-scale DFT calculations. Here, we present results from our non-adiabatic QMD simulations
of mono and few-layer TMDCs at experimentally-realized sub-m length scales, made possible through our linear-scaling DFT method. We discuss how large-
scale simulations allow us to model phenomena like electron-lattice coupling, correlated atomic motion and localized configurational change and address recent
experimental observations in these material systems.
1 This
work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic
Energy Sciences, under Award Number DE-SC00014607
12:51PM B7.00007 Multimillion-atom Reactive Molecular Dynamics Simulations on Oxidation

of SiC Nanoparticles1 , YING LI, NICHOLS ROMERO, Argonne National Laboratory, ARGONNE NATIONAL LABORATORY COLLABORATION,
UNIVERSITY OF SOUTHERN CALIFORNIA COLLABORATION, KUMAMOTO UNIVERSITY, JAPAN COLLABORATION High-temperature oxidation
of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal
protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio
quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation
produces a molten silica shell that acts as an autocatalytic nanoreactor by actively transporting oxygen reactants while protecting the nanocarbon product from
harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp2 carbons with pentagonal
and heptagonal defects. This work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and
mechanical-metamaterial applications, including the reinforcement of self-healing composites.
1 Department of Energy (DOE), Office of Science, Grant DE-AC02-06CH-11357 and Grant DE-FG02-04ER-46130
1:03PM B7.00008 Workflow Management Systems for Molecular Dynamics on Leadership

Computers1 , JACK WELLS, Oak Ridge National Lab, SERGEY PANITKIN, Brookhaven National Lab, DANILA OLEYNIK, U. Texas-Arlington,
SHANTENU JHA, Rutgers U. Molecular Dynamics (MD) simulations play an important role in a range of disciplines from Material Science to Biophysical
systems and account for a large fraction of cycles consumed on computing resources. Increasingly science problems require the successful execution of many
MD simulations as opposed to a single MD simulation. There is a need to provide scalable and flexible approaches to the execution of the workload. We
present preliminary results on the Titan computer at the Oak Ridge Leadership Computing Facility that demonstrate a general capability to manage workload
execution agnostic of a specific MD simulation kernel or execution pattern, and in a manner that integrates disparate grid-based and supercomputing resources.
Our results build upon our extensive experience of distributed workload management in the high-energy physics ATLAS project using PanDA (Production and
Distributed Analysis System), coupled with recent conceptual advances in our understanding of workload management on heterogeneous resources. We will
discuss how we will generalize these initial capabilities towards a more production level service on DOE leadership resources.
1 This research is sponsored by US DOE/ASCR and used resources of the OLCF computing facility.
1:15PM B7.00009 Neutron Scattering in Chemistry: Experiments, Models and Statistical

Description of Physical Phenomena1 , TIMMY RAMIREZ CUESTA, Oak Ridge National Lab Incoherent inelastic neutron scattering
spectroscopy is a very powerful technique that requires the use of ab-initio models to interpret the experimental data. Albeit not exact the information obtained
from the models gives very valuable insight into the dynamics of atoms in solids and molecules, that, in turn, provides unique access to the vibrational density
of states. It is extremely sensitive to hydrogen since the neutron cross section of hydrogen is the largest of all chemical elements. Hydrogen, being the
lightest element highlights quantum effects more pronounced than the rest of the elements.In the case of non-crystalline or disordered materials, the models
provide partial information and only a reduced sampling of possible configurations can be done at the present. With very large computing power, as exascale
computing will provide, a new opportunity arises to study these systems and introduce a description of statistical configurations including energetics and dynamics
characterization of configurational entropy. As part of the ICE-MAN project, we are developing the tools to manage the workflows, visualize and analyze the
results. To use state of the art computational methods and most neutron scattering that using atomistic models for interpretation of experimental data
1 This
work is supported by the Laboratory Directed Research and Development (LDRD 8237) program of the UT-Battelle, LLC under Contract No.
DE-AC05-00OR22725 with the U.S. Department of Energy.
1:27PM B7.00010 Highly Efficient Parallel Multigrid Solver For Large-Scale Simulation of
Grain Growth Using the Structural Phase Field Crystal Model , ZHEN GUAN, University of California, Irvine,
DMITRY PEKUROVSKY, San Diego Supercomputer Center, JASON LUCE, KATSUYO THORNTON, University of Michigan, JOHN LOWENGRUB, University
of California, Irvine The structural phase field crystal (XPFC) model can be used to model grain growth in polycrystalline materials at diffusive time-scales
while maintaining atomic scale resolution. However, the governing equation of the XPFC model is an integral-partial-differential-equation (IPDE), which poses
challenges in implementation onto high performance computing (HPC) platforms. In collaboration with the XSEDE Extended Collaborative Support Service,
we developed a distributed memory HPC solver for the XPFC model, which combines parallel multigrid and P3DFFT. The performance benchmarking on the
Stampede supercomputer indicates near linear strong and weak scaling for both multigrid and transfer time between multigrid and FFT modules up to 1024
cores. Scalability of the FFT module begins to decline at 128 cores, but it is sufficient for the type of problem we will be examining. We have demonstrated
simulations using 1024 cores, and we expect to achieve 4096 cores and beyond. Ongoing work involves optimization of MPI/OpenMP-based codes for the Intel
KNL Many-Core Architecture. This optimizes the code for coming pre-exascale systems, in particular many-core systems such as Stampede 2.0 and Cori 2 at
NERSC, without sacrificing efficiency on other general HPC systems.
1:39PM B7.00011 Large Scale GW Calculations on the Cori System1 , JACK DESLIPPE, MAURO DEL
BEN, Lawrence Berkeley National Lab, FELIPE DA JORNADA, University of California, Berkeley and Lawrence Berkeley National Lab, ANDREW CANNING,
Lawrence Berkeley National Lab, STEVEN LOUIE, University of California, Berkeley and Lawrence Berkeley National Lab The NERSC Cori system, powered
by 9000+ Intel Xeon-Phi processors, represents one of the largest HPC systems for open-science in the United States and the world. We discuss the optimization
of the GW methodology for this system, including both node level and system-scale optimizations. We highlight multiple large scale (thousands of atoms) case
studies and discuss both absolute application performance and comparison to calculations on more traditional HPC architectures. We find that the GW method
is particularly well suited for many-core architectures due to the ability to exploit a large amount of parallelism across many layers of the system.
1 Thiswork was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as
part of the Computational Materials Sciences Program.
1:51PM B7.00012 Open release of the DCA++ project1 , URS HAEHNER, ETH Zurich, RAFFAELE SOLCA, Swiss
National Supercomputing Center, PETER STAAR, IBM Research - Zurich, GONZALO ALVAREZ, THOMAS MAIER, MICHAEL SUMMERS, ORNL, THOMAS
SCHULTHESS, ETH Zurich, Swiss National Supercomputing Center We present the first open release of the DCA++ project, a highly scalable and efficient
research code to solve quantum many-body problems with cutting edge quantum cluster algorithms. The implemented dynamical cluster approximation (DCA)
and its DCA+ extension with a continuous self-energy capture nonlocal correlations in strongly correlated electron systems thereby allowing insight into high-
Tc superconductivity. With the increasing heterogeneity of modern machines, DCA++ provides portable performance on conventional and emerging new
architectures, such as hybrid CPU-GPU and Xeon Phi, sustaining multiple petaflops on ORNLs Titan and CSCS Piz Daint. Moreover, we will describe
how best practices in software engineering can be applied to make software development sustainable and scalable in a research group. Software testing and
documentation not only prevent productivity collapse, but more importantly, they are necessary for correctness, credibility and reproducibility of scientific results.
1 Thisresearch used resources of the Oak Ridge Leadership Computing Facility (OLCF) awarded by the INCITE program, and of the Swiss National
Supercomputing Center. OLCF is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.
2:03PM B7.00013 OpenRBC: Redefining the Frontier of Red Blood Cell Simulations at Protein
Resolution1 , YU-HANG TANG, LU LU, HE LI, Brown University, LEOPOLD GRINBERG, VIPIN SACHDEVA, CONSTANTINOS EVANGELINOS, IBM,
GEORGE KARNIADAKIS, Brown University We present a from-scratch development of OpenRBC, a coarse-grained molecular dynamics code, which is capable
of performing an unprecedented in silico experiment simulating an entire mammal red blood cell lipid bilayer and cytoskeleton modeled by 4 million mesoscopic
particles on a single shared memory node. To achieve this, we invented an adaptive spatial searching algorithm to accelerate the computation of short-range
pairwise interactions in an extremely sparse 3D space. The algorithm is based on a Voronoi partitioning of the point cloud of coarse-grained particles, and is
continuously updated over the course of the simulation. The algorithm enables the construction of a lattice-free cell list, i.e. the key spatial searching data
structure in our code, in O(N ) time and space space with cells whose position and shape adapts automatically to the local density and curvature. The code
implements NUMA/NUCA-aware OpenMP parallelization and achieves perfect scaling with up to hundreds of hardware threads. The code outperforms a legacy
solver by more than 8 times in time-to-solution and more than 20 times in problem size, thus providing a new venue for probing the cytomechanics of red blood
cells.
1 This
work was supported by the Department of Energy (DOE) Collaboratory on Mathematics for Mesoscopic Model- ing of Materials (CM4). YHT
acknowledges partial financial support from an IBM Ph.D. Scholarship Award.

Session B8 DCOMP: Quantum Many-Body Systems 1: Nonequilibrium Many Body Theory,
Quenches, and Many Body Localization 267 - Sarang Gopalakrishnan, CUNY College of Staten Island
11:15AM B8.00001 Eigenstate Thermalization and the fate of off-diagonal matrix elements in
the two-dimensional transverse field Ising model1 , RUBEM MONDAINI, Beijing Computational Science Res Ctr, MARCOS
RIGOL, The Pennsylvania State University The Eigenstate Thermalization Hypothesis (ETH) provides a framework that explain how thermalization happens
in generic isolated quantum systems. The two-dimensional transverse field Ising model is one of the models that one can numerically verify its predictions and
infer under which circumstances it is valid. To probe thermalization and its relationship with the onset of quantum chaos, we use full exact diagonalization
in moderately sized lattices using symmetries. We examine the behavior of quantum chaos indicators and of the diagonal matrix elements of operators of
interest in the eigenstates of the Hamiltonian. An analysis of finite size effects reveals that quantum chaos and eigenstate thermalization occur in those
systems whenever the transverse field is nonvanishing and not too large, that is, away from the integrable limits. Going beyond this analysis, we investigate
the behavior of off-diagonal matrix elements of few-body operators in the eigenstate basis of the Hamiltonian. With this we can infer its relationship with the
predictions of equivalent quantities in random matrix theory. Reference: R. Mondaini, K. R. Fratus, M. Srednicki, and M. Rigol, Eigenstate thermalization in
the two-dimensional transverse field Ising model, Phys. Rev E, 93, 032104 (2016).
1 National Natural Science Foundation of China (NSFC) Grants No. 11674021 and 11650110441.
11:27AM B8.00002 Canonical Universality , ANATOLY DYMARSKY1 , University of Kentucky Isolated quantum system
in a pure state may be perceived as thermal if only substantially small fraction of all degrees of freedom is probed. We propose that in a chaotic quantum
many-body system all states with sufficiently small energy fluctuations are approximately thermal. We refer to this hypothesis as Canonical Universality (CU).
This hypothesis generalizes the Eigenstate Thermalization Hypothesis (ETH) which proposes that for such systems individual energy eigenstates are thermal.
Integrable and BML systems do not satisfy CU. We provide theoretical and numerical evidence supporting the CU hypothesis.
1 Membership Pending
11:39AM B8.00003 Dynamics of the transverse-field Ising model in 3D , MARKUS SCHMITT, Institute
for Theoretical Physics, Georg-August-Universitaet, Goettingen, MARKUS HEYL, Max-Planck Institute for the Physics of Complex Systems, Dresden We
formulate the dynamics after a quench in the three-dimensional transverse-field Ising model in terms of classical partition sums, which can be evaluated using
conventional Monte Carlo methods for classical spin systems with system sizes markedly beyond the capabilities of, e.g., exact diagonalization. In this way,
we obtain insights into the time evolution of observables and dynamical quantum phase transitions in the Loschmidt echo, which we analyze in the vicinity of
critical times similar to [M. Heyl, Phys. Rev. Lett. 115, 140602 (2015)].
11:51AM B8.00004 Critical Properties of the Many-Body Localization Transition , VEDIKA KHEMANI,
Harvard, SAY-PENG LIM, DONNA SHENG, Cal. State, Northridge, DAVID HUSE, Princeton The transition from a many-body localized phase to a
thermalizing one is a dynamical quantum phase transition which lies outside the framework of equilibrium statistical mechanics. We provide a detailed study of
the critical properties of this transition at finite sizes in one dimension. We find that the entanglement entropy of small subsystems looks strongly subthermal
in the quantum critical regime, which indicates that it varies discontinuously across the transition as the system-size is taken to infinity, even though many
other aspects of the transition look continuous. We also study the variance of the half-chain entanglement entropy which shows a peak near the transition, and
find that the sample-to-sample variations in this quantity are larger than the intra-sample variations across eigenstates and spatial cuts. We posit that these
results are consistent with a picture in which the transition to the thermal phase is driven by an eigenstate-dependent sparse resonant backbone of long-range
entanglement, which just barely gains enough strength to thermalize the entire system on the thermal side of the transition as the system size is taken to infinity.
This discontinuity in a global quantity the presence of a fully functional bath in turn implies a discontinuity even for local properties. We discuss how this
picture compares with existing renormalization group treatments of the transition.
12:03PM B8.00005 Operator Spreading and Scrambling in a Quantum Chaotic Spin Chain ,
CHERYNE JONAY, DAVID. A HUSE, Princeton Univ We numerically examine operator dynamics under the unitary time evolution of a quantum chaotic
Ising spin chain with longitudinal and transverse fields. We study the spreading of initially local operators. We also focus on the scrambling of the operators,
asking: at late time, to what extent do time-evolved local operators statistically resemble random operators? Does the leading edge of the operator spreading
move faster than the scrambling of the operator? How many different time regimes are there in the spreading and scrambling of a local operator in a finite
quantum chaotic spin chain?
12:15PM B8.00006 Simple Heuristics for Quantum Entanglement Growth , ADAM NAHUM, JONATHAN
RUHMAN, SAGAR VIJAY, Massachusetts Institute of Technology, JEONGWAN HAAH, Microsoft Research A quantum many-body system, prepared initially
in a state with low entanglement, will entangle distant regions dynamically. How does this happen? I will discuss entanglement entropy growth for quantum
systems subject to random unitary dynamics i.e. Hamiltonian evolution with time-dependent noise, or a random quantum circuit. I will show how entanglement
growth in this noisy situation exhibits universal structure, which in 1D is related to the Kardar-Parisi-Zhang equation. I will also argue that understanding
entanglement growth for random dynamics leads to heuristic pictures that apply to more general (i.e. non-noisy) dynamics, both in 1D and in higher dimensions.
12:27PM B8.00007 A possible non-ergodic metallic phase in a system with single-particle

mobility edge , XIAO LI, XIAOPENG LI, Condensed matter theory center, University of Maryland Signatures of many-body localization have been
recently demonstrated in cold-atom experiments using a one-dimensional incommensurate lattice potential. It is often believed that such a system is well
captured by the 1D fermionic Aubry-Andre model. However, there is a marked difference between these two models: the incommensurate lattice model is
known to have a single-particle mobility edge, while the Aubry-Andre model does not. In this work we derive an effective tight-binding model for atoms in a
one-dimensional incommensurate lattice potential, and show that the corrections to the Aubry-Andre model are vital to capture the existence of a single-particle
mobility edge. We further demonstrate that in a small system the single-particle mobility edge survives electron-electron interactions, giving rise to a possible
non-ergodic metallic phase.
12:39PM B8.00008 Holographic entanglement entropy for generic quantum many-body sys-
tems , STEFAN KEHREIN, University Goettingen The Ryu-Takayanagi conjecture [1] about the holographic derivation of the entanglement entropy
provides a remarkable geometric picture by relating minimal surfaces to the entanglement entropy. Underlying this conjecture is the AdS/CFT correspondence,
which limits the applicability of this geometric picture in its original formulation to a very specific set of theories. In this talk I will show how the flow equation
method [2,3] can be used to construct an emergent geometric picture for eigenstates of generic quantum many-body systems in a weak link limit. Explicit results
for the entanglement entropy of fermionic systems in d=1,2,3 dimensions are calculated and compared with known results. The method yields the correct area
law with/without logarithmic corrections for ground states of critical/gapped systems. I also discuss the crossover to a volume law for excited states, which
comes about very naturally in the flow equation framework.
[1] S. Ryu and T. Takayanagi, Phys. Rev. Lett. 96, 181602 (2006)
[2] F. Wegner, Ann. Phys. (Leipzig) 3, 77 (1994)
[3] S. Kehrein, The Flow Equation Approach to Many-Particle Systems (Springer, 2006)
12:51PM B8.00009 Imaginary Time Dynamics of Low Energy States in Quantum Many-Body
Hamiltonians1 , PHILLIP WEINBERG, ANDERS SANDVIK, Boston Univ Here we use imaginary time dynamics to extract the dynamic exponent
z of Quantum many-body Hamiltonians H which have a ground state with long range order. This is done by evolving an excited state in imaginary time (e.g.
with e H ) and measuring the time it takes for the state to relax to the ground state. We derive a generic finite size scaling theory which shows that this
relaxation time diverges as Lz where z is the dynamic exponent of the low energy state(s). This scaling theory is then used to develop a systematic way of
numerically extracting the dynamic exponent from finite size data. Using Quantum Monte Carlo to numerically simulate imaginary time, we apply this method
to spin-1/2 Heisenberg Anti-ferromagnets on two different lattice geometries: A 2-dimensional square lattice, and a site diluted square lattice at the percolation
threshold. For the 2-dimensional square lattice we recover z = 2.001(5), which is consistent with the known values z = 2. While for the site dilute Heisenberg
model we find that the dynamic exponent is z = 3.90(1) or z = 2.055(8)Df where Df is the fractal dimension of the lattice. This is an improvement on
previous estimates of z 3.7(1).
1 NSF DMR-1410126
1:03PM B8.00010 Open Wilson chains for quantum impurity models: Keeping track of all
bath modes , JAN VON DELFT, BENEDIKT BRUOGNOLO, NILS-OLIVER LINDEN, FRAUKE SCHWARZ, KATHARINA STADLER, ANDREAS WE-
ICHSELBAUM, Ludwig-Maximilians-University Munich, FRITHJOF B. ANDERS, Technische Universitt Dortmund, MATTHIAS VOJTA, Technische Universitt
Dresden When constructing a Wilson chain to represent a quantum impurity model, the effect of truncated bath modes is neglected. We show that their
influence can be kept track of systematically by constructing an open Wilson chain in which each site is coupled to a separate effective bath of its own. This
strategy enables us to cure the so-called mass-flow problem that can arise when using standard Wilson chains to treat impurity models with asymmetric bath
spectral functions at finite temperature. We demonstrate this for the strongly sub-Ohmic spin-boson model at quantum criticality where we directly observe the
flow towards a Gaussian critical fixed point.
1:15PM B8.00011 Comparative study of impurity solvers for Dynamical Mean Field Theory
, MANCHEON HAN, HYUNGJU OH, CHOONG-KI LEE, HYOUNG JOON CHOI, Department of Physics, IPAP, and Center for Computational Studies of
Advanced Electronic Material Properties, Yonsei University, Seoul 03722, Korea The dynamical mean field theory (DMFT), which maps interacting electrons
in solid to a single-impurity Anderson model (SIAM) is a methodology to study correlated electron systems. To perform DMFT approach, one needs a numerical
method to solve the mapped impurity problem. Among various methods, we implemented three impurity solvers. The first one is the iterative perturbation
theory (IPT), which approximates the self-energy by its second order perturbation expansion. It can be conducted within very short time and gives real-frequency
quantities without any post-process. Second, we considered the exact diagonalization (ED) method, which approximates infinite bath in SIAM to some finite
number of states. Lastly, we implemented the hybridization-expansion continuous-time quantum Monte Carlo (CT-HYB). It is numerically exact in the imaginary
frequency, and analytic continuation is needed to get real-frequency quantities like spectral functions. Using three solvers, we calculated physical properties of
several systems from simple models to real materials and compared the results. This work was supported by NRF of Korea (Grant No. 2011-0018306) and
KISTI supercomputing center (Project No. KSC-2016-C3-0052).
1:27PM B8.00012 Nonequilibrium steady-state transport through quantum impurity models

a hybrid NRG-DMRG treatment , FRAUKE SCHWARZ, JAN VON DELFT, ANDREAS WEICHSELBAUM, Ludwig-Maximilians
Universitaet, Munich Matrix Product State (MPS) methods, and in particular the Numerical Renormalization Group (NRG), have proven to be successful in
describing interacting impurity models in equilibrium. For steady-state nonequilibrium, arising e.g. due to an applied voltage, we suggest to combine NRG with
the Density Matrix Renormalization Group (DMRG): NRG is used to deal with virtual transitions to high-lying excitations, leading to a renormalized impurity
problem, whereas DMRG is used to treat the nonequilibrium dynamics of the remaining low-lying excitations. Furthermore, we use a basis in which the thermal
state of the noninteracting leads (decoupled from the impurity) is described by a product state resulting in a comparatively low entanglement. These two ideas
enable us to deduce steady-state expectation values for the nonequilibrium Single Impurity Anderson Model (SIAM) based on quench calculations. In particular,
we study the splitting of the Kondo resonance in the zero-bias peak as a function of increasing magnetic field. While our approach allows us to directly focus
on the relevant low-energy regime in a properly designed closed system, it is also naturally suited to be extended to a truly open system by introducing Lindblad
driving terms [F. Schwarz et al., PRB 94, 155142]
1:39PM B8.00013 Non-equilibrium transport in the quantum dot: quench dynamics and non-
equilibrium steady state1 , ADRIAN CULVER, NATAN ANDREI, Rutgers Univ We present an exact method of calculating the non-equilibrium
current driven by a voltage drop across a quantum dot. The system is described by the two lead Anderson model at zero temperature with on-site Coulomb
repulsion and non-interacting, linearized leads. We prepare the system in an initial state consisting of a free Fermi sea in each lead with the voltage drop
given as the difference between the two Fermi levels. We quench the system by coupling the dot to the leads at t = 0 and following the time evolution of the
wavefunction. In the long time limit a new type of Bethe Ansatz wavefunction emerges, which satisfies the Lippmann-Schwinger equation with the two Fermi
seas serving as the boundary conditions. This exact, non-perturbative solution describes the non-equilibrium steady state of the system. We describe how to
use this solution to compute the infinite time limit of the expectation value of the current operator at a given voltage, which would yield the I-V characteristic
of the dot.
1 Research supported by NSF Grant DMR 1410583
1:51PM B8.00014 Scrambling and onset of chaos in quantum many-body systems , DEBANJAN
CHOWDHURY, Massachusetts Institute of Technology, BRIAN SWINGLE, Harvard University The growth of commutators of initially commuting local
operators diagnoses the onset of chaos in quantum many-body systems. We have studied the onset of scrambling in two broad classes of systems: for interacting
systems with static disorder, and, for the (2 + 1)-dimensional O(N) non-linear sigma-model. We find generically that in the first class of systems we considered,
disorder slows the onset of scrambling [1], and, in the case of a many-body localized (MBL) state, partially halts it. We also conjecture on the growth of
commutators in a weakly interacting diffusive metal. In the second class of systems, we considered the O(N) model in thermal equilibrium at a temperature T
above the zero temperature quantum critical point. The relevant commutators grow exponentially in time with a rate denoted L . We find L = cT /N to
leading order in 1/N, where c is a universal constant [2]. We also comment on the growth of commutators in space as measured by the butterfly velocity. [1]
B. Swingle & D. Chowdhury, arXiv:1608.03280 [2] D. Chowdhury & B. Swingle, to appear
2:03PM B8.00015 Quantum thermalization and the expansion of atomic clouds , LOUK RADEMAKER,
Univ of California - Santa Barbara In the traditional 19th century approach to thermodynamics, one studies whether a system will reach thermal equilibrium
when brought into contact with an infinitely big heat bath. In this talk, I will discuss this problem in the context of quantum many-body systems. Surprisingly,
even noninteracting fermionic and bosonic systems will thermalize, as one can explicitly infer from computing the time-dependent modular Hamiltonian. The
approach to thermalization is of a ballistic nature for fermions, E td where d is the dimension. Bosons, on the other hand, smoothly change from ballistic
at high bath temperatures to diffusive E td/2 behavior at low temperatures. Finally, I will discuss how to compute the thermalization in generic interacting
non-integrable systems, thereby presenting some numerical results for the interacting Bose-Hubbard model in one dimension.

Session B9 DPOLY: Multimodal Characterization of Soft Materials in Complex Environments
I 268 - Cheng Wang, LBNL
11:15AM B9.00001 Recent instrumentation advances offer new opportunities in electron mi-
croscopy of polymers , ENRIQUE GOMEZ, Pennsylvania State Univ Imaging of polymers by transmission electron microscopy (TEM) or
scanning transmission electron microscopy (STEM) remains a challenge due to the low contrast between domains and sensitivity to the electron beam. Recent
advances in instrumentation for electron microscopy have aimed to push the resolution limit, leading to remarkable instruments capable of imaging at 0.5 A.
But, when imaging soft materials, the resolution is often limited by the amount of dose the material can handle rather than the instrumental resolution. Despite
the strong constraints placed by radiation sensitivity, recent developments in electron microscopes have the potential to advance polymer electron microscopy.
For example, monochromatated sources enable spectroscopy and imaging based on the valence electronic structure, aberration correctors enable imaging of
thick films, direct electron detectors minimize the required dose for imaging, and differential phase contrast imaging can map heterogeneities in electric fields
within films. Altogether, the field of polymer electron microscopy is poised to make significant advances in the near future.
11:51AM B9.00002 Organic semiconductor material structure measurement by Polarized Res-

onant Soft X-ray Scattering , DEAN DELONGCHAMP, NIST - Natl Inst of Stds & Tech , BRIAN COLLINS, Washington State University,
ELIOT GANN, DANIEL FISCHER, NIST - Natl Inst of Stds & Tech The quest for structure-property relationships in organic semiconductors has driven
significant advances in soft matter characterization techniques over the past decade. Despite this progress, surprisingly little consensus has been reached on
what aspects of organic semiconductor film structure affect electronic properties. Although order and orientation must matter, at what length scales are they
relevant? A molecular-scale picture the most difficult to obtain, particular in soft materials - may ultimately be required. I will describe our approach to
resonant soft X-ray scattering, which combines principles of spectroscopy, small-angle scattering, real-space imaging, and molecular simulation to produce a
molecular scale structure measurement for soft materials and complex fluids.
12:03PM B9.00003 A Close Look at the Structure of Polymers with Soft X-rays: Insights
from Theory and Experiment , GREGORY SU, Lawrence Berkeley National Laboratory, SHRAYESH PATEL, University of Chicago, ISVAR
CORDOVA, MICHAEL BRADY, DAVID PRENDERGAST, Lawrence Berkeley National Laboratory, MICHAEL CHABINYC, University of California, Santa
Barbara, CHENG WANG, Lawrence Berkeley National Laboratory Continued advances in the performance of polymer-based applications depends on an
understanding of the connections among chemistry, structure, and dynamics in polymeric materials. These relationships are difficult to probe, especially under
in situ or operando environments, and simulations are needed to unravel experimental results. We show how first-principles calculations of soft X-ray absorption
spectroscopy can help understand the fundamentals of electronic structure in conjugated polymers, and elucidate structural parameters such as backbone tilt or
polymer chain axis orientation. The important effects of various molecular parameters such as polymer chain length, side chain atoms, and backbone orientation
on simulated spectra is demonstrated for model conjugated polymer systems. Core-level spectroscopy, which is sensitive to chemical moieties and electronic
structure, is closely linked to resonant scattering that can additionally reveal spatial information. Progress in theory is also needed to connect spectroscopic and
scattering techniques. The combination of these methods is evolving to probe chemistry and morphology of soft matter in a time-resolved manner.
12:15PM B9.00004 Using resonant x-ray scattering to determine how structure controls the
charge generation process in PCPDTBT:PC70 BM solar cells , MICHAEL POPE, MATTHEW WALDRIP, THOMAS
FERRON, BRIAN COLLINS, Washington State University Increased solar power conversion efficiencies to 12% in bulk heterojunction organic photovoltaics
(OPVs) continue to brighten their prospects as an economically viable source of solar energy. It is known that OPV performance can be enhanced through
processing additives that change the nanostructure. We track these critical structure-property relationships in the OPV system PCPDTBT:PC70 BM while
varying the amount of DIO additive. Resonant Soft X-ray Scattering reveals domain purity, domain size, and molecular orientation to highlight the systems
complex dependence on DIO concentration. We will show the effect the resulting structure has on charge generation and recombination via in-situ transient
and steady state optoelectronic measurements. By measuring structure, excited state dynamics and device performance all on the same sample enables direct
relationships to be measured. We show that the appropriate balance of crystallinity, domain size and domain purity are important for optimized excited state
dynamics and device performance.
12:27PM B9.00005 Illumination Alters the Conformation, Assembly and Thermodynamics

of Conjugated Polymers1 , MARK DADMUN, BRIAN MORGAN, University of Tennessee Our group has recently completed a series of
experiments that document the impact of illumination on the conformation, assembly, and thermodynamics of conjugated polymers. We have used small angle
neutron scattering and reflectivity to monitor the impact of the presence of light on the changes of conjugated polymers in dilute and gel-forming solutions, as well
as the self-assembly of conjugated polymer composite thin films. Ultimately, these works cumulatively provide strong evidence that light exposure dramatically
alters the conformation and assembly of conjugated polymers in solutions and the melt. This can have far-reaching implications on the processing of organic
electronic materials. Overlooking illumination conditions and failing to provide a consistent ambient light environment throughout device fabrication will result
in non-uniform chain conformations and layering architectures, inevitably impacting device performance. However if properly understood and harnessed, these
light-induced effects could make possible an entirely novel methodology for in-situ tuning of organic electronic device physical parameters.
1 Funded by NSF DMR-1409034
12:39PM B9.00006 Deuteration and neutron scattering: a powerful pair in polymer

characterizations1 , KUNLUN HONG, Oak Ridge National Lab The complete characterization of a polymeric material in solution, as well
as in bulk or thin films, requires an array of analytical techniques. Scattering techniques, including light, neutrons, and X-Rays, have proven to be essential
analytical tools in characterizing polymers because they provide a non-invasive probe of structure, interactions, and dynamics of polymers over a wide range of
length and timescales. The basic scattering techniques are well-established, and there are numerous reports about scattering in polymers. Here we show the
use of neutron scattering techniques coupled with precise synthesis, especially with selective deuteration, to understand the structures of poly(3-alkylthiophene)
derivatives.
1 This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.
12:51PM B9.00007 Deuteration effect in RSOXS by using polystyrene side-chains1 , XIAODAN GU,
University of Southern Mississippi, TADANORI KUROSAWA, Stanford university, HONGPING YAN, Stanford Synchrotron Radiation Lightsource, CHENG
WANG, Advanced Light Source, LBNL, MICHAEL TONEY, Stanford Synchrotron Radiation Lightsource, ZHENAN BAO, Stanford university, ADVANCED
LIGHT SOURCE TEAM, STANFORD SYNCHROTRON RADIATION LGITHSOURCE TEAM, STANFORD UNIVERSITY TEAM, UNIVERSITY OF SOUTH-
ERN MISSISSIPPI TEAM Deuteration of hydrogen atoms for polymer has been widely used in neutron scattering community to tune the contrast (a.k.a
neutron scattering length) of a given material. Different polymers were synthesized with targeted contrast to cater different morphology characterization
requirements. Here we present a similar deuteration effect for conjugated polymers using a PS side-chain for resonant soft X-ray scattering (RSOXS). By
incorporating different amount of polystyrene side-chains to conjugated polymer, the scattering contrast between two-conjugated polymers could be easily
enhanced or reduced, in a similar way that deuteration effect in neutron scattering. With only 10% of polystyrene side-chain attached to a polymer backbone,
the scattering contrast between conjugated polymer blends is improved by 170 times. This methodology could provide new way to consider when characterizing
inherent low contrast between conjugated polymers blends.
1 Office of Naval research, Univ of Southern Mississippi
1:03PM B9.00008 Direct imaging of nanobubble Ostwald ripening using graphene liquid cell
TEM , CONG XU, QIAN CHEN, Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, STEVE GRANICK, IBS
Center for Soft and Living Matter, UNIST, South Korea We directly image the growth, morphology evolution and interaction dynamics of gas nanobubbles
in a thin liquid, which are relevant to many materials and electrochemical processes. Using the recently emergent liquid phase transmission electron microscopy
(TEM), we resolve the dynamics of nanobubbles in situ at nm resolution in real time. We find that nanobubbles grow through an Ostwald ripening-like
process, where adjacent bubbles stochastically fluctuate to disappear or enlarge. Capability of feature tracking enables us to characterize the motions and shape
fluctuations of nanobubbles, providing insights into the gas-liquid interfacial fluctuations explored at the nanoscale.
1:15PM B9.00009 Minimizing beam damage in the electron microscope to enable new imaging
approaches for conjugated polymers , BROOKE KUEI, Department of Materials Science and Engineering, The Pennsylvania State
University, University Park, PA 16802, USA, ENRIQUE D. GOMEZ, Department of Chemical Engineering, Materials Research Institute, The Pennsylvania State
University, University Park, PA 16802, USA Transmission electron microscopy (TEM) of conjugated polymers has remained a challenge because resolution
is limited by the electron dose the sample can handle. We have characterized the effects of beam damage on poly(3-hexylthiophene) (P3HT) and poly[(5,6-
difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3-di(2-octyldodecyl)-2,2;5,2;5,2-quaterthiophene-5,5-diyl)] (PffBT4T-2OD) via electron diffraction and
scanning TEM electron energy-loss spectroscopy (STEM-EELS). Critical dose DC values were calculated from the decay of diffraction and low-loss EELS peaks
as a function of dose rate, accelerating voltage, and temperature. Importantly, DC increases with dose rate in the low dose rate regime, likely due to the limited
diffusion of ions. STEM-EELS spectrum imaging also revealed that damage occurs even in areas untouched by the beam. Altogether, our results suggest that
although local heating can be important, other factors such as the dose rate must also be tuned to minimize beam damage.
1:27PM B9.00010 Material sensitive grazing incidence small angle x-ray scattering , MIHAEL CORIC,
TU Muenchen, Munich School of Engineering, Germany, NITIN SAXENA, TU Muenchen, Physik-Department, LS Funktionelle Materialien, Germany, JAN
WERNECKE, STEFANIE LANGNER, Physikalisch-Technische Bundesanstalt (PTB), Berlin, Germany, PETER MUELLER-BUSCHBAUM, TU Muenchen,
Physik-Department, LS Funktionelle Materialien, Germany, MICHAEL KRUMREY, Physikalisch-Technische Bundesanstalt (PTB), Berlin, Germany, EVA M.
HERZIG, TU Muenchen, Munich School of Engineering, Germany We combine the structural analysis GISAXS (Grazing Incidence Small Angle X-ray
Scattering) with the material sensitivity of spectroscopy. At resonant energy edges there is a drastic change in the absorption as well as in the dispersion
behavior of the material containing the resonant atom. This causes variations in the scattering strength, generating sensitivity to the absorbing element. This
approach has been successfully applied at the Carbon 1s absorption edge, an atom present in large amounts in every organic molecule.1 We show an approach
to exploit the weak changes in scattering strength due to a much lower concentration of atoms, e.g. sulfur, hence gaining material sensitivity in organic thin
film materials. Using a model system, we are able to demonstrate that we can resolve the origin of scattering contrast in organic binary thin films using GISAXS
measurements by varying the x-ray energy used during the experiment while at the same time obtaining information on structural length scales.
1 Wang, C. et al.; Nano Lett. 2011, 11, (9), 3906-3911
1:39PM B9.00011 Control of Porosity in Ladder Polymers by Solvent-induced Aggregation. ,

MICHAEL BRADY, ERI GAMO, CHENG WANG, Lawrence Berkeley National Laboratory, YAN XIA, Stanford University Porous polymers hold promise as
materials for gas absorption, membranes, and organic electronics. In all of these applications, attaining in-plane ordering of backbones and thus porous free
volume impacts the ability to adsorb gas, selectively filter molecules, and conduct charges. In this work, hard and soft x-ray scattering and soft x-ray spectroscopy
are of focus to study the pore structure, induced by the solution-driven aggregation of ladder polymer thin films made of LP-1 and LP-2. Using GISAXS and
AFM it is shown that thermal annealing drives the growth of crystallites in thin films. Due to the completely sp2 nature of the ladder polymer backbones, it is
expected that backbones are extremely stiff and thus preventing them from packing once left in a metastable state following casting. Therefore, the combination
of GIWAXS and GISAXS will be shown to be critical in correctly understanding how pores develop in this 700 m2/g sorbent (N2). Finally, application in
CO2/N2 separation membranes towards carbon sequestration will be presented that show gas selectivity is achieved through heteroatom incorporation and
polymer blending. In this talk, focus will be placed on state-of-the-art x-ray scattering and spectroscopy, highlighting the importance of chemically sensitive
structural information enabled by the combination of spectroscopy and scattering at play with the use of resonant soft x-rays.
1:51PM B9.00012 Resonant Soft X-ray Scattering of Cellulose Microstructure in Plant Pri-
mary Cell Walls , DAN YE, SARAH N. KIEMLE, The Pennsylvania State Univeristy, CHENG WANG, Lawrence Berkeley National Laboratory,
DANIEL J. COSGROVE, ESTHER W. GOMEZ, ENRIQUE D. GOMEZ, The Pennsylvania State Univeristy Cellulosic biomass is the most abundant raw
material available for the production of renewable and sustainable biofuels. Breaking down cellulose is the rate-limiting step in economical biofuel production;
therefore, a detailed understanding of the microscopic structure of plant cell walls is required to develop efficient biofuel conversion methods. Primary cell walls
are key determinants of plant growth and mechanics. Their structure is complex and heterogeneous, making it difficult to elucidate how various components
such as pectin, hemicellulose, and cellulose contribute to the overall structure. The electron density of these wall components is similar; such that conventional
hard X-ray scattering does not generate enough contrast to resolve the different elements of the polysaccharide network. The chemical specificity of resonant
soft X-ray scattering allows contrast to be generated based on differences in chemistry of the different polysaccharides. By varying incident X-ray energies, we
have achieved increased scattering contrast between cellulose and other polysaccharides from primary cell walls of onions. By performing scattering at certain
energies, features of the network structure of the cell wall are resolved. From the soft X-ray scattering results, we obtained the packing distance of cellulose
microfibrils embedded in the polysaccharide network.
2:03PM B9.00013 Strategies for Multi-Modal Analysis1 , ALEXANDER HEXEMER, CHENG WANG, RONALD PAN-
DOLFI, DINESH KUMAR, SINGANALLUR VENKATAKRISHNAN, JAMES SETHIAN, Lawrence Berkeley Natl Lab, CAMERA TEAM This section on
soft materials will be dedicated to discuss the extraction of the chemical distribution and spatial arrangement of constituent elements and functional groups at
multiple length scales and, thus, the examination of collective dynamics, transport, and electronic ordering phenomena. Traditional measures of structure in soft
materials have relied heavily on scattering and imaging based techniques due to their capacity to measure nanoscale dimensions and their capacity to monitor
structure under conditions of dynamic stress loading. Special attentions are planned to focus on the application of resonant x-ray scattering, contrast-varied
neutron scattering, analytical transmission electron microscopy, and their combinations. This session aims to bring experts in both scattering and electron
microscope fields to discuss recent advances in selectively characterizing structural architectures of complex soft materials, which have often multi-components
with a wide range of length scales and multiple functionalities, and thus hopes to foster novel ideas to decipher a higher level of structural complexity in soft
materials in future.
1 CAMERA, Early Career Award

Session B10 DPOLY: Polymer Nanocomposites - Structure and Driven Assembly 269 - Robert
Hickey, Pennsylvania State University
11:15AM B10.00001 Driven Assembly and Properties of Interfacial Polymer-Nanoparticle

Composite Layers.1 , DAVID HOAGLAND, THOMAS RUSSELL, TAO FENG, Univ. of Massachusetts Amherst Specific associations between
an oil-soluble polymer and a water-soluble nanoparticle can drive formation of a robust composite polymer-nanoparticle layer at the oil/water interface. Here,
for a toluene/water interface, the polymer is oligomeric amine-terminated polystyrene and the nanoparticle is citrate-functionalized gold, with the nanoparticle
size varied from 2 to 15 nm. At appropriate pH, the polymer amines and the nanoparticle carboxyls associate strongly by salt-bridging, efficiently segregating
both components to the interface and reducing the interfacial tension dramatically. The size of the gold nanoparticles plays a significant role in the process, with
smaller nanoparticles better coupling to the polymer, raising the extent to which the surface tension drops. By dilatational interfacial rheology, the composite
layers show two relaxations, one by adsorption-desorption and one by polymer configurational rearrangement. For the smaller nanoparticles, the former relaxation
disappears, and the interfacial layers are effectively solid-like whereas with the larger nanoparticles, the latter disappears, and the layers are effectively fluid-like.
Interesting viscoelasticity is observed in-between.
1 Support from the UMass MRSEC and the US Department of Energy Office of Basic Energy Science through contract DE-FG02-04ER46126.
11:27AM B10.00002 Magnetic Alignment of -Fe2 O3 Nanoparticles in Polymer Nanocompos-

ites , ANDREW JIMENEZ, SANAT K. KUMAR, Columbia University, JACQUES JESTIN, Laboratoire Lon Brillouin Recent work in nanocomposites has
been heavily focused on controlling the dispersion state of filler particles. The use of internal self-assembly based on matrix properties provides a limited solution
to the desire for specified organizations. By introducing a magnetic field during the casting of a polymer solution it has been shown that particles can be oriented
to form anisotropic structures commonly sought after for improved mechanical properties. Here, magnetic nanoparticles were cast in two different polymer
matrices to study the effect of various forces that lead to this highly desired alignment. The addition of the magnetic field as an external trigger was shown
to not necessarily force the clustering, but rather orient the agglomerates already available in solution. This demonstrates the importance of other dominant
forces introduced into the system by characteristics of the polymers themselves. While this magnetic field provides a direction for the sample, the key forces
lie in the interactions between the polymers and nanoparticles (as well as their solvent). The study shows a dependence of anisotropy on the particle loading,
matrix, and casting time, from which continued work hopes to quantify the clustering necessary to optimize alignment in the composite.
11:39AM B10.00003 Nanoparticle order through soft patterned confinement , XIAOTENG WANG, Univ
of Akron, REN ZHANG, Boston University, SONAL BHADAURIYA, ANDREY DOBRYNIN, Univ of Akron, MICHAEL BOCKSTALLER, Carnegie Mellon
University, ALAMGIR KARIM, Univ of Akron As has been proposed in colloidal science, visual order transitions can be achieved with entropy contributions
alone. We compare athermal NP/polymer blends in which the NPs are densely grafted with a polymer brush of the same chemical composition as the polymer
matrix with chemically repulsive interactive ones. Visual order of the NPs is induced by geometrically soft confining the thin film blends with topographic
patterns. When the residual layer thickness of the patterned blend films approaches the nanoparticle dimension, exclusive segregation of NPs to less confining
imprinted mesa region occurs, defined by partition coefficient K, the particle density ratio in confined residual layer to mesa region. The associated free energy
change is calculated to explain NP segregation preference. Particle aggregation and anisotropy effects are examined.
11:51AM B10.00004 Tunable Multiscale Nanoparticle Ordering by Polymer Crystallization

, SANAT KUMAR, Columbia University Achieving the controlled, multiscale assembly of nanoparticles (NPs), which is known to underpin the unusual
mechanical properties of some biomaterials, such as Nacre, remains a major challenge in nanoscience. Here we achieve such Nacre-inspired hierarchical NP
ordering in a one-pot approach by leveraging the kinetics of polymer crystallization, which yields a multiscale structure spanning lamellae [(10 nm)], fibrils (m)
and spherulites (mm). NPs are engulfed by the growing crystals, ordered into layers in the interlamellar zone [spacing of (10-100 nm)], or assembled into fractal
objects at the interfibrillar scale, (1-10 m), with the relative NP populations in this hierarchy readily manipulated by crystallization speed. Adding NPs always
increases the Youngs modulus, but the effects of multiscale ordering are nearly an order of magnitude larger than those for a randomly mixed state. Since
fracture toughness remains practically unaffected, this assembly strategy allows us to create high strength materials that retain the attractive high toughness
and low density of polymers.
12:27PM B10.00005 Predictive Modeling and Design of Corona Driven Self-Assembly , THI VO,
Columbia University, OLEG GANG, Brookhaven National Lab, SANAT KUMAR, Columbia University Nanoparticle (NP) self-assembly that result in ordered
arrangements can produce materials with interesting emergent properties. However, control of the assemblies is challenging as NPs can easily phase separate
out of solution. Efforts to control dispersion have focused on surface modifications to program additional interactions to NPs. While these approaches have
resulted in increased miscibility and morphological control, the emphasis has predominantly focused on spherical NPs, which have a limited range of accessible
morphologies. One method to search for new morphologies is to utilize differently shaped cores. Here, we propose a theory that predicts corona conformation
for polymers grafted to an anisotropic core. Our results indicate a preferential partitioning of chains of differing lengths to positions of maximum curvature,
giving rise to NPs with different coronal conformations. By taking advantage of corona complementarity, we can optimize NPs to pack into lock-and-key
configurations as well as design crystal motifs that can produce morphologies with long range ordering. These results strongly suggest that corona-amplified
shape complementarity is a powerful handle for precise control of self-assembly.
12:39PM B10.00006 Influence of dielectric inhomogeneities in aggregation of charged nanopar-
ticles in polymer solutions , RITUPARNA SAMANTA, VENKAT GANESAN, Univ of Texas, Austin We study the structural characteristics
in a system of charged nanoparticles in a neutral polymer solution while accounting for the differences in the dielectric constant of the particle from the polymer
and the solvent. We use a hybrid computational methodology which uses a combination of single chain in mean-field simulations and the solution of the
Poisson-Boltzmann equation. In the absence of polymers, similarly charged macro-ions experience increased repulsion with increase in dielectric inhomogeneities,
leading to less aggregation. In presence of polymers, similar effects manifest, but with the additional complexity of the polymer density profiles being influenced
by their dielectric constant. We discuss the resulting radial distribution functions as a function of particle charge and polymer concentrations.
12:51PM B10.00007 An insight on hierarchical nanoparticle order by polymer crystallization

, VIANNEY GIMENEZ-PINTO, DAN ZHAO, Columbia University, JACQUES JESTIN, Laboratoire Lon Brillouin, SANAT KUMAR, Columbia University
We investigate multiscale nanoparticle (NP) order via solidification in polymer nanocomposites tunable by a single parameter: crystallization speed G. NPs
are fully dispersed for crystallization faster than a threshold Gc. However, for slower crystallization rates, G Gc, anisotropic NP order arises. Given that
polymer crystallization is inherently anisotropic, it can organize nanoparticles in different length scales (from sub-100nm to cm) determined by the crystalline
superstructure morphology. Via molecular dynamics simulations on a geometric-kinetic model, we study how crystallization-driven NP assembly and threshold
speed depends on surface tension as well as solvent and NP size. These studies agree with experimental observations and provide an insight on the key factors
for achieving tunable multiscale NP order in these polymeric materials.
1:03PM B10.00008 Scaling and phase behavior of polymer-linked particles. , MUKTA TRIPATHY, Indian
Institute of Technology Bombay The entropy-driven depletion force is known to drive phase separation between polymers and modestly sized nanoparticles.
Recent experiments have demonstrated that it is now possible to synthesize nanoparticles that are linked by a single polymer chain through hybridization of
single stranded DNA grafts on disparate nanoparticles, and by crosslinking the two ends of a triblock copolymer, among other methods. We have used integral
equation theory to study the phase behavior of polymer linked nanoparticles, and have found that a mesoscopically ordered phase emerges even with only hard
core interactions, and modest size asymmetries between the polymer segment, and attached nanoparticles. This ordering occurs at melt-like densities, and is
a result of depletion forces acting between polymers, and nanoparticles, which are now chemically linked to each other. The liquid-to-ordered phase transition
density initially decreases with polymer length (in contrast to what is seen in mixtures of polymer and nanoparticles) and becomes independent of it at very
long polymer lengths. The transition density is a nearly linear function of the ratio of the bead diameter to the polymer radius of gyration (Rg). Furthermore,
it attains a unique value when this ratio is nearly one. The predicted ordering length scale is several times Rg. It rises linearly with Rg and then slowly
plateaus. For all bead sizes, and polymer lengths studied, the ordering length scale follows a universal scaling behavior as a function of the nanoparticle
diameter, and polymer density.
1:15PM B10.00009 Structure and dynamics of polymer-tethered colloids in dilute solutions ,

LEO GURY, SAMRUDDHI KAMBLE, University of Crete, JIANAN ZHANG, JAEJUN LEE, KRIS MATYJASZEWSKI, MICHAEL BOCKSTALLER, Carnegie
Mellon University, DIMITRIS VLASSOPOULOS, GEORGE FYTAS, University of Crete Photon correlation spectroscopy was employed in order to probe the
form factor and the translational diffusion of a series of well-characterized polymer-tethered colloidal particles (particle brush) in dilute solution, as function
of concentration, grafting density and polymer degree of polymerization (N) for constant core size. Analysis of form factor and diffusion coefficient revealed
a pronounced dependence of the brush height on the grafting density of tethered chains. Hence, the thicknesses for seven different particle brush systems as
functions of N do not superimpose on a single curve. An unexpected finding is the changing values of the apparent second virial coefficient under good solvency
conditions, from negative for densely tethered particles to positive as the grafting density decreases. A tentative explanation calls for a change in the effective
monomer-solvent interactions as the conformation of tethered chains is affected by their grafting density. This can be considered in a coarse-grained approach
by means of a temperature-dependent potential developed originally for star polymers of varying functionality. The results give insight into the role of brush
architecture in determining interactions in polymer-tethered particle systems that could ultimately benefit the processing and application of particle-brush based
materials.
1:27PM B10.00010 Quantifying the brush structure and assembly of mixed brush nanoparticles
in solution , JASON KOSKI, AMALIE FRISCHKNECHT, Sandia National Labs The arrangement of nanoparticles in a polymer melt or solution is
critical to the resulting material properties. A common strategy to control the distribution of nanoparticles is to graft polymer chains onto the surface of the
nanoparticles. An emerging strategy to further control the arrangement of nanoparticles is to graft polymer chains of different types and/or different lengths
onto the surface of the nanoparticle, though this considerably increases the parameter space needed to describe the system. Theoretical models that are capable
of predicting the assembly of nanoparticles in a melt or solution are thus desirable to guide experiments. In this talk, I will describe a recently developed
non-equilibrium method that is appealing in its ability to tractably account for fluctuations and that can directly relate to experiments. To showcase the utility
of this method, I apply it to mixed brush grafted nanoparticles in solution where fluctuations are prominent. Specifically, I investigate the role of experimentally
relevant parameters on the structure of the brush and the corresponding effects on the assembly of the nanoparticles in solution. These results can be directly
linked to experiments to help narrow the relevant parameter space for optimizing these materials.
1:39PM B10.00011 Preparation and Structural Studies on Hybrid Core-Shell Nanoparticles

Consisting of Silica Core and Conjugated Block Copolymer Shell Prepared by Surface-Initiated
Polymerization , SOURAV CHATTERJEE, Tulane University, TONY KARAM, California Institute of Technology, CORNELIA ROSU, Georgia
Institute of Technology, XIN LI, Louisiana State University, CHANGWOO DO, Oak Ridge National Laboratory, SANG GIL YOUM, LOUIS HABER, Louisiana
State University, PAUL RUSSO, Georgia Institute of Technology, EVGUENI NESTEROV, Louisiana State University Controlled Kumada catalyst-transfer
polymerization occurring by chain-growth mechanism was developed for the synthesis of conjugated polymers and block copolymers from the surface of
inorganic substrates such as silica nanoparticles. Although synthesis of conjugated polymers via Kumada polymerization became an established method for
solution polymerization, carrying out the same reaction in heterogeneous conditions to form monodisperse polymer chains still remains a challenge. We developed
and described a simple and efficient approach to the preparation of surface-immobilized layer of catalytic Ni(II) initiator, and demonstrated using it to prepare
polymers and block copolymers on silica nanoparticle. The structure of the resulting hybrid nanostructures was thoroughly studied using small-angle neutron
and X-ray scattering, thermal analysis, and optical spectroscopy. The photoexcitation energy transfer processes in the conjugated polymer shell were studied
via steady-state and time resolved transient absorption spectroscopy. This study uncovered important details of the energy transfer, which will be discussed in
this presentation.
1:51PM B10.00012 Light Irradiation as Key to Shape and Function of Nano-Assembli
Solution , FRANZISKA GROEHN, University Erlangen- Nuremberg Developing strategies to exploit solar energy become more and more im
Inspired by natural systems it is highly promising to self-assemble functional species into effective tailored supramolecular units. Here we report self-as
polymer structures in solution, taking advantage of optical properties of hybrid structures and light responsiveness. A new type of photocatalytical
self-assembled polymer structure in aqueous solution consists of supramolecular nano-objects obtained from macroions and multivalent inorganic coun
such as nanoparticles or clusters. These can exhibit expressed selectivity or even allow catalytic reactions in solution that are not possible with the
blocks only. Further, polyelectrolyte-porphyrin nanoscale assemblies exhibit tunable optical properties including strong fluorescence and an up to 20-fo
photocatalytic activity than without polymeric template. A different approach is to transfer light energy into mechanical energy. Here, light energy is c
ID 153159- into nanoscale shape changes. This route for the conversion of light is highly promising for applications in drug delivery, nanosensors and solar energy co
2:03PM B10.00013 From Nano- to Meso-Scale Order in Block Copolymer Self-Assembly-
Derived Gyroidal Mesoporous Niobium Nitride , PETER BEAUCAGE, SPENCER ROBBINS, JAMES SETHNA, FRANCIS J.
DISALVO, R. BRUCE VAN DOVER, SOL M. GRUNER, ULRICH WIESNER, Cornell University Niobium nitride is of academic and technological interest
in fields including electrochemical energy storage and conversion and low-temperature superconductivity. Mesostructured nitrides can be obtained via sol-gel
synthesis routes to oxides followed by conversion to nitrides via reactive heat treatment. In many applications of niobium nitride, the high specific surface
area and pore accessibility available from block copolymer and oxide nanoparticle self-assembly could significantly improve material performance. Furthermore,
mesoscale crystallographic order derived from block copolymer self-assembly could allow exploration of emergent properties in mesostructured superconductors.
We report the first synthesis of gyroidal NbN superconductors from gyroidal block copolymer self-assembly-derived Nb2 O5 . The resulting materials have a
mesoscale lattice with the I41 32 (alt. gyroid) structure and d spacings between 27 and 36 nm. The materials are superconducting with a Tc of about 8 K. We
expect that block copolymer-inorganic hybrid co-assembly will be a scalable, tunable platform for exploration of the impacts of mesoscale order and porosity on
superconducting properties, and will discuss recent efforts to vary the structure type and grain structure of the mesoscale lattice.

Session B11 DPOLY DMP: Organic Electronics - Fundamentals of Electronic Transport 270 -
Erin Ratcliff, University of Arizona
11:15AM B11.00001 Molecular order in MAPLE-deposited conjugated polymer thin films and
the implication for carrier transport characteristics , BAN DONG, ANTON LI, University of Michigan, JOSEPH STRZALKA,
Argonne National Laboratory, GILA STEIN, University of Tennessee, PETER GREEN, University of Michigan The morphological structure of poly(3-
hexylthiophene) (P3HT) thin films deposited by both Matrix Assisted Pulsed Laser Evaporation (MAPLE) and solution spin-casting methods are investigated.
The MAPLE samples possessed a higher degree of disorder, with random orientations of polymer crystallites across the side-chain stacking, - stacking,
and conjugated backbone directions. Moreover, the average molecular orientations and relative degrees of crystallinity of MAPLE-deposited polymer films are
insensitive to the chemistries of the substrates onto which they were deposited; this is in stark contrast to the films prepared by the conventional spin-casting
technique. Despite the seemingly unfavorable molecular orientations and the highly disordered morphologies, the in-plane charge carrier transport characteristics
of the MAPLE samples are comparable to those of spin-cast samples, exhibiting similar transport activation energies (56 meV versus 54 meV) comparable to
those reported in literature for high mobility polymers.This suggests that the film morphology near the buried interface is different from the bulk or that the
molecular order measured by GIWAXS and ellipsometry plays only a secondary role in dictating transport in organic thin film transistors.
11:27AM B11.00002 Carrier-Selective Traps to Control Ambipolar Transport in Conjugated

Polymers1 , MICHAEL FORD, JOHN LABRAM, MING WANG, HENGBIN WANG, THUC-QUYEN NGUYEN, GUILLERMO BAZAN, University of
California, Santa Barbara Ambipolar conjugated polymers used for organic field-effect transistors exhibit hole and electron mobilities that approach values
relevant for commercial applications. Solution deposition and the wide range of chemical structures that can be tailored to fulfill specific application requirements
has generated much interest in this class of materials. However, it has been difficult to control hole and electron transport to obtain high on/off ratios, necessary
for efficient complementary circuit elements. By introducing carrier-selective traps (i.e., attenuating either p- or n-type transport while keeping the mobility
of the opposite charge carrier largely unperturbed), we are able to effectively unipolarize the ambipolar transport. This simple solution-processable method
improves the on/off ratios of organic field effect transistors by up to three orders of magnitude. Different polymer semiconductor/additive combinations are
offered as examples of generality. Moreover, we demonstrate how the treatment of a given ambipolar polymer yields tailored blends that can be used to fabricate
complementary inverters with excellent gain and low-power characteristics.
1 The authors thank Mitsubishi Chemical Center for Advanced Materials for support.
11:39AM B11.00003 Modeling space-charge-limited current transport in spatially disordered

organic semiconductors1 , M. ZUBAIR, Y.S. ANG, L.K. ANG, Singapore University of Technology and Design Charge transport properties
in organic semiconductors are determined by two kinds of microscopic disorder, namely energetic disorder and the spatial disorder. It is demonstrated that
the thickness dependence of space-charge limited current (SCLC) can be related to spatial disorder within the framework of fractional-dimensional space. We
present a modified Mott-Gurney (MG) law in different regimes to model the varying thickness dependence in such spatially disordered materials. We analyze
multiple experimental results from literature where thickness dependence of SCLC shows that the classical MG law might lead to less accurate extraction of
mobility parameter, whereas the modified MG law would be a better choice in such devices. Experimental SCLC measurement in a PPV-based structure was
previously modeled using a carrier-density dependent model2 which contradicts with a recent experiment3 that confirms a carrier-density independent mobility
originating from the disordered morphology of the polymer. Here, this is reconciled by the modified MG law which intrinsically takes into account the effect of
spatial disorder without the need of using a carrier-density dependent model.
1 Thiswork is supported by Singapore Temasek Laboratories (TL) Seed grant (IGDS S16 02 05 1).
2 Appl. Phys. Lett. 86, 092105 (2005)
3 Adv. Funct. Mater. 26, 21 (2016)
11:51AM B11.00004 Comparison of spin and charge transport in organic semiconductor P3HT1
, MATTHEW GROESBECK, HAOLIANG LIU, EVAN LAFALCE, DALI SUN, HANS MALISSA, MARZIEH KAVAND, CHRISTOPH BOEHME, ZEEV VALY
VARDENY, Department of Physics & Astronomy, University of Utah We have investigated spin and charge transport processes in regio-regular poly(3-
hexylthiophene) (P3HT) in order to compare spin-transport and charge-transport in organic semiconductors. For the spin transport we measured the spin
diffusion length, s via the inverse spin Hall effect (ISHE) in NiFe/P3HT/Pt trilayer devices, whereby a pure spin-current is generated in the polymer by
spin-pumping from the ferromagnetic layer (NiFe), then diffuses to the Pt layer where it is converted into an electrical signal due to the strong spin-orbit
coupling of Pt. For the charge transport we measured the carrier mobility of photogenerated charges via the time of flight technique. We also determined the
(longitudinal) spin relaxation time, T2 by pulsed EPR method, which allows us to calculate the spin diffusion coefficient Ds from s . Finally we relate Ds to
the charge diffusion coefficient Dc , which is determined from the charge mobility measurements.
1 Supported by the NSF (DMR-1404634) and NSF-MRSEC (DMR-1121252)

12:03PM B11.00005 Theoretical study of spin Hall effect in conjugated Organic semiconduc-
tors. , M.R. MAHANI, A. DELIN, Department of Materials and Nanophysics, KTH Royal Institute of Technology The spin Hall effect (SHE), a direct
conversion between electronic and spin currents, is a rapidly growing branch of spintronics. The study of SHE in conjugated polymers has gained momentum
recently due to the weak spin-orbit couplings and hyperfine interactions in these materials. Our calculations of SHE based on the recent work [1], are the result
of the misalignment of pi-orbitals in triads consisting of three molecules. In disordered organics, where the electronic conduction is through hopping of the
electrons among randomly oriented molecules, instead of identifying a hopping triad to represent the entire system, we numerically solve the master equations
for electrical and spin hall conductivities by summing the contributions from all triads in a sufficiently large system. The interference between the direct and
indirect hoppings in these triads leads to SHE proportional to the orientation vector of molecule at the first order of spin-orbit coupling. Hence, our results
show, the degree of molecular alignment as well as the strength of the spin-orbit coupling can be used to control the SHE in organics. [1] Z. G. Yu, PRL 115,
026601 (2015).
12:15PM B11.00006 Organic thin films with charge carrier mobility exceeding that of single
crystals , ZACHARY LAMPORT, OANA JURCHESCU, CYNTHIA DAY, Wake Forest University, WILLIAM MITCHELL, DAVID SPARROWE, Merck
Chemicals Ltd., RUIPENG LI, DETLEF SMILGIES, Cornell University, VEACESLAV COROPCEANU, Georgia Institute of Technology The highest reported
mobilities in organic semiconductors are generally derived from single-crystal measurements where the transport is not limited by grain boundaries or mixed crystal
orientations found in thin films. Because of this, single crystals are used as the benchmarks for performance of a material. Here we present an example where
single crystal performance is inferior to that of thin-films. We evaluate the electrical performance of 7,14-bis-trimethylsilanylethynyl-dibenzo[a,h]anthracene
from field-effect transistor measurements and find single crystal mobilities (102 cm2 /Vs) two orders of magnitude lower than that obtained from thin films (1
cm2 /Vs). X-ray diffraction measurements confirm that our single crystals are of high quality and exhibit a pure [001] preferential orientation of the molecules,
with - stacking parallel to the substrate, whereas thin films display mixed [001] and [02-1] orientations. Density functional theory calculations show that the
(100) direction is the main direction for hole transport. Thus, in thin-film devices we partially accessed the direction of fast transport, while in single crystals
the reduced mobility is a result of the misalignment of the (100) direct lattice vector and the long axis of crystals, along which measurements were taken.
Anisotropy measurements have confirmed that the high-mobility direction is not along the long axis but a different direction in the a-b plane.
12:27PM B11.00007 Carrier coherence and high-resolution Hall effect measurements in organic
semiconductors.1 , VITALY PODZOROV, Rutgers University Charge conduction in organic semiconductors frequently occurs in a regime at the
borderline between a band-like coherent motion of delocalazied carriers in extended states and an incoherent hopping through localized states. Many intrinsic
factors are competing for defining the dominant transport mechanism, including the strength of intermolecular interactions represented by the transfer integrals,
carrier self-localization due to formation of polarons, electron-phonon coupling, scattering and off-diagonal thermal disorder (see, e.g., [1]). Depending on the
interplay between these processes, either band-like or hopping charge transport realizes. Besides these intrinsic factors, a significant role in practical devices is
played by the static disorder (chemical impurities and structural defects) that leads to carrier trapping at various energies and time scales. In most of these cases,
the charge carrier mobility in OFETs is rather small (0.1 - 20 cm2 V1 s1 ) [], and in order to carefully and accurately characterize it, Hall effect measurements
are necessary. Conventional Hall measurements are extremely challenging in systems with such low mobilities. Here, we present a novel Hall measurement
technique that can be carried out in low magnetic fields with an amazing sensitivity, much greater than that attained in conventional Hall measurements [2].
We apply this method to mobility measurements in a variety of OFETs with mobility as low as 0.3 cm2 V1 s1 [2] and reveal various peculiarities of Hall
effect in low-mobility systems. By taking advantage of this powerful new experimental capability, we have understood several mysteries of Hall effect observed
by various groups in OFETs over the last decade [3]. REFERENCES: [1]. V. Podzorov, Organic single crystals - addressing the fundamentals of organic
electronics. MRS Bulletin 38, 15-24 (2013). [2]. Y. Chen, H. T. Yi and V. Podzorov, High-Resolution ac Measurements of the Hall Effect in Organic
Field-Effect Transistors, Phys. Rev. Applied 5, 034008 (2016). [3]. H. T. Yi, Y. N. Gartstein and V. Podzorov, Charge carrier coherence and Hall effect in
organic semiconductors, Sci. Reports, srep23650 (2016).
1 The work was financially supported by NSF DMR-1506609, and Ministry of Education and Science of the Russian Federation in the framework of
Increase Competitiveness Program of NUST MISiS (No. K3-2016-004), decree dated 16th of March 2013, N 211.
1:03PM B11.00008 Charge transport physics of single crystal organic semiconductors , EMILY G.
BITTLE, ADAM J. BIACCHI, Engineering Physics Division, National Institute of Standards and Technology, ANDREW A. HERZING, Materials Measurement
Science Division, National Institute of Standards and Technology, LISA A. FREDIN, THOMAS C. ALLISON, Chemical Sciences Division, National Institute
of Standards and Technology, ANGELA R. HIGHT WALKER, DAVID J. GUNDLACH, Engineering Physics Division, National Institute of Standards and
Technology Determining the physics of charge transport in organic semiconductors has proven to be a difficult endeavor. The similar energy ranges of
the many processes involved in charge transport, including excitonic coupling, charge-phonon coupling, and trap state distributions, result in ambiguity in the
interpretation of temperature dependent electrical measurements. In addition, energetic mismatches at electrical interfaces and unique geometries of devices used
for measurement often impact the final device characteristics more strongly than the intrinsic transport of the semiconductor. In order to disentangle competing
physical effects on device characterization at low temperature, we use TEM and Raman spectroscopy to track changes in the structure and thermal molecular
motion in single crystal tetracene, correlated with calculation. We then perform careful DC and AC electrical characterization of single crystal tetracene devices
built with a variety of contacting materials in order to fully understand the origin of resulting electrical characteristics.
1:15PM B11.00009 Lattice phonons of coronene single crystal polymorphs: a theoretical ap-
proach , NICOLA BANNISTER, ENRICO DA COMO, SIMON CRAMPIN, Univ of Bath Coronene, a polyaromatic carbon based molecule of disk shape,
exhibits a range of peculiar physical properties from room temperature phosphorescence [1] to superconductivity [2]. The fundamental interest in this molecule
is linked to its diamagnetism, originating from the delocalized pi electrons. Recently, we reported the discovery of a new crystal structure of coronene, the beta
phase, apparently favoured by the presence of an external magnetic field during crystal growth [3]. Ab-initio density functional theory (DFT) calculations of
the lattice energy for the two coronene polymorphs, the known gamma and the new beta phase, indicate that the latter has a lower energy minimum and thus
should be favoured. Instead experimentally we find that the gamma phase is stable at room temperature and converts into beta at 150K. This observation
calls for a more complete description of the relative energetic stability of the polymorphs including the role of phonons. We present our efforts in describing the
lattice phonons of the two structures by performing DFT simulations and comparing them with data from low frequency Raman spectroscopy. [1] Mieno et al.
Adv. Opt. Mat. 4, 1015 (2016) [2] Kubozono et al. Phys Chem Chem Phys 13, 16476 (2011) [3] Potticary et al. Nature Comm. 7, 11555 (2016)
1:27PM B11.00010 Good vibrations in molecularly doped polymers: combining impedance

and Raman spectroscopy to elucidate intermolecular interactions , ELIZABETH VON HAUFF, CHARUSHEELA
RAMANAN, VU Amsterdam, VU AMSTERDAM TEAM Organic offer many advantages for energy conversion, saving and storage applications. However, the
poor electrical properties of organic semiconducting films, particularly low carrier mobilities, trapping and recombination phenomena, are a critical limitation for
real applications. Surprisingly, carrier transport is still not well-understood in these systems, making it difficult to develop design strategies for high performance
applications. There is an increasing number of reports indicating the importance of considering the effects of molecular dynamics and vibrations on the evolution
of excited states in this class of materials. New experimental strategies are urgently needed to correlate dynamic relationships between molecular structure and
electrical transport. I will present our current work on developing a new measurement approach which combines Raman and impedance spectroscopies. By
monitoring the vibrational fingerprint of the organic semiconductor as a function of electrical perturbation, we investigate the influence of charge transport on
molecular vibrations. With these results we aim to correlate molecular interactions with macroscopic electrical properties and device performance.
1:39PM B11.00011 Visualizing electron dynamics in organic materials: Charge transport
through molecules and angular resolved photoemission1 , STEPHAN KMMEL, Theoretical Physics IV, University of
Bayreuth Being able to visualize the dynamics of electrons in organic materials is a fascinating perspective. Simulations based on time-dependent density
functional theory allow to realize this hope, as they visualize the flow of charge through molecular structures in real-space and real-time. We here present
results on two fundamental processes: Photoemission from organic semiconductor molecules [1] and charge transport through molecular structures [2]. In the
first part we demonstrate that angular resolved photoemission intensities - from both theory and experiment - can often be interpreted as a visualization of
molecular orbitals. However, counter-intuitive quantum-mechanical electron dynamics such as emission perpendicular to the direction of the electrical field can
substantially alter the picture, adding surprising features to the molecular orbital interpretation. In a second study we calculate the flow of charge through
conjugated molecules. The calculations show in real time how breaks in the conjugation can lead to a local buildup of charge and the formation of local electrical
dipoles. These can interact with neighboring molecular chains. As a consequence, collections of molecular electrical wires can show distinctly different
characteristics than classical electrical wires.
1. M. Dauth et al., Physical Review Letters 117, 183001 (2016)
2. P. Schaffhauser, S. Kummel, Phys. Rev. B 93, 035115 (2016)
1 German Science Foundation GRK 1640

Session B12 SPS FED: Undergraduate Research/SPS II 271 - Brad Conrad, Society of Physics Students
11:15AM B12.00001 Electronic properties of two-dimensional MoS2 and its nanoribbons: a

theoretical study1 , CHENG-HSIANG HSU, SINA SOLEIMANIKAHNOJ, FARHAD KARIMI, IRENA KNEZEVIC, Univ of Wisconsin, Madison
Recent advances in producing monolayer and bilayer molybdenum disulfide (MoS2 ) have generated considerable interest in its fundamental properties. Two-
dimensional MoS2 has a variety of intriguing but unexplored electronic and optical properties that are dependent on the number of layers in the material.
Here, we present calculations of the electronic properties of two-dimensional MoS2 and its nanoribbons based on a semi-empirical tight-binding model and
ballistic quantum transport theory. Utilizing simulation results, we discuss the potential of two-dimensional MoS2 and its nanostructures for low-power electronic
applications.
1 UW-Madison Hilldale Undergraduate Research Fellowship
11:27AM B12.00002 Tuning charge density wave transition by introducing periodic strain
patterns in thin 1T-TaS2 layers1 , XINYUAN LAI, JINHAI MAO, JUNXI DUAN, EVA ANDREI, Rutgers Univ, EVA ANDREI TEAM
Charge density waves (CDW) can significantly influence the electronic properties of materials. These correlated states form below a critical temperature which
is controlled by the strength of the interactions between the conduction electrons and the crystal lattice. The CDW transition temperature is highly sensitive
to lattice perturbations and distortions such as can be induced by strain or by reducing the sample thickness. We report on the effects of strain in addition to
sample thickness on the CDW transition in thin 1T-TaS2 films. Periodically modulated strain fields are induced in the thin film samples by depositing them
on an array of micron size Au pillars. The pillar structures are supported on a 300nm, SiO2 layer capping a highly doped Si backgate. We employ transport
measurements to investigate the effect of the pillar-induced strain, sample thickness and array parameters on the transition temperature between commensurate
and incommensurate CDWs.
1 DOE-FG02-99ER45742, NSF DMR 1207108
11:39AM B12.00003 Chemical substrate transfer of topological insulator thin films for novel
characterization and interfaces1 , GRANT SMITH, ANTHONY RICHARDELLA, NITIN SAMARTH, Pennsylvania State University
Molecular beam epitaxy (MBE) is a widely used technique for synthesizing wafer scale samples of bismuth chalcogenide topological insulator (TI) thin films.
Importantly, the deposition technique allows the fabrication of heterostructures wherein a TI is interfaced with symmetry breaking phases of matter such as
ferromagnets, antiferromagnets and superconductors. However, the MBE of TI films on such substrates yields films of widely varying structural quality.1 An
alternative approach is to grow a TI film with optimized structural quality on an appropriate substrate and then lift it off for transfer onto an arbitrary substrate
of interest [Bansal et al., Nano Lett. 14, 1343 (2014)]. This method vastly expands the range of possible TI heterostructures. We describe experiments wherein
large area MBE-grown TI thin films are lifted off from sapphire substrates and then transferred onto other materials such as ferromagnetic insulators. These
samples are characterized using electrical transport measurements, atomic force microscopy, and x-ray diffraction. We also describe plan view transmission
electron microscopy (TEM) of the TI films by transfer to TEM grids, as well as attempts to fabricated TI thin films suspended over deep valleys in a substrate.
1 Thiswork is funded by the The Pennsylvania State University Two-Dimensional Crystal Consortium Materials Innovation Platform (2DCC-MIP)
which is supported by NSF cooperative agreement DMR-1539916.
11:51AM B12.00004 Mechanical exfoliation of novel relativistic Mott insulators , SABRINA KAPLAN,
JOSEPH GUZMAN, Cal State Univ- Long Beach, NICHOLAS BREZNAY, University of California, Berkeley, SAMANTHA CROUCH, Cal State Univ- Long
Beach, JAMES ANALYTIS, University of California, Berkeley , CLAUDIA OJEDA-ARISTIZABAL, Cal State Univ- Long Beach Graphene, the first one
atom thick crystal observed in nature, was successfully isolated by mechanical exfoliation, a process in which layers held together by van der Waals forces can
be peeled apart with the help of scotch tape. Here we show the application of this method together with nanofabrication techniques to integrate exciting novel
layered materials into an electronic device.
12:03PM B12.00005 Development and Application of Self-Oscillating LC Circuit Driven by a

Topological Kondo Insulator in Extreme Conditions , SARAH ADAMS, HYUNSOO KIM, JOHNPIERRE PAGLIONE, Center
for Nanophysics and Advanced Materials, Department of Physics, University of Maryland, College Park, MD 20742, USA Self-oscillating circuits are desirable
for use in the study of quantum materials due to their high-precision but are challenging to execute in high-field, low-temperature environments. Recently, it
has been shown that single crystals of the mixed-valence Kondo insulator SmB6 can exhibit negative differential resistance (NDR) in the characteristic V-I curve
at low temperatures which could have useful applications in research of quantum materials. Here, we will present a study of the feasibility of using such crystals
as elements in a self-oscillating circuit. We explore the bounds of the joule-heating-driven mechanisms with measurements down to 20mK temperatures and
fields up to 20 Tesla. We will explore the tuning of crystal size and analyze the oscillating behavior with respect to temperature, field, size, and geometry, to
develop a prototype for applying these crystals to generic studies of quantum materials.
12:15PM B12.00006 Analysis of Thermal Properties of Pr1x Ndx Os4 Sb12 in the Range 10-300
K1 , SHOJI HISHIDA, TAYLOR MCCULLOUGH-HUNTER, PEI-CHUN HO, California State University, Fresno, BRIAN MAPLE, UC San Diego, TATSUYA
YANAGISAWA, Hokkaido University, Japan The compounds PrOs4 Sb12 and NdOs4 Sb12 have attracted interest due to their exotic properties at low
temperature. At low temperatures, the Neodymium compound becomes ferromagnetic , while the Praseodymium compound exhibits unconventional heavy-
fermion superconductivity. The series of doped compounds Pr1x Ndx Os4 Sb12 is being studied in order to understand the interaction between these effects. It
has been shown that for particular concentrations of Nd and Pr, the phenomena of ferromagnetism and superconductivity are present simultaneously. In order
to understand this system, it is necessary to characterize the normal-state behavior. The molar specific heat of Pr1x Ndx Os4 Sb12 was measured in the range
of 10-300 K, and thermodynamic parameters of the sample are extracted from the specific heat data, including the Debye Temperature, Einstein Temperature,
and electronic specific heat coefficient. These provide information about the lattice softening, rattling effect, and electron correlation respectively. The evolution
of these properties with respect to the Nd concentration, x, can then be determined.
1 Research
at CSU-Fresno is supported by NSF DMR-1506677; at UCSD by NSF DMR-1206553 and US DOE DEFG02-04ER46105; at Hokkaido Univ.
by JSPS KAKENHI grants nos. 26400342, 15K05882, and 15K21732.
12:27PM B12.00007 Synthesis and properties of new U3TiSb5-type compounds1 , MAEGAN IDROGO,
Texas Lutheran University, DANIEL JACKSON, DERRICK VANGENNEP, JAMES HAMLIN, University of Florida Recently it was found that single crystals
of Ce3TiSb5 exhibit a complex temperature/magnetic-field phase diagram with several metamagnetic transitions and a possible re-entrant disordered phase.
In this presentation, I will discuss our efforts to synthesize and characterize other members of the 3-1-5 family of compounds. In particular, we synthesized
single crystal of both Ce3ZrSb5 and Pr3TiSb5 using Sn flux. We find that Pr3TiSb5 exhibits similar magnetic transitions at high field as Ce3TiSb5.
1 Work supported by the National Science Foundation DMR-1453752 and grant DMR-1461019.
12:39PM B12.00008 Exchange-coupled Fe3 O4 /CoFe2 O4 nanoparticles for advanced magnetic

hyperthermia , M. GLASSELL, Univ. of South Florida, Univ. of Scranton, J. ROBLES, R. DAS, M.H. PHAN, H. SRIKANTH, Univ. of South Florida
Iron oxide nanoparticles especially Fe3 O4 , -Fe2 O3 have been extensively studied for magnetic hyperthermia because of their tunable magnetic properties and
stable suspension in superparamagnetic regime. However, their relatively low heating capacity hindered practical application. Recently, a large improvement in
heating efficiency has been reported in exchange-coupled nanoparticles with exchange coupling between soft and hard magnetic phases. Here, we systematically
studied the effect of core and shell size on the heating efficiency of the Fe3 O4 /CoFe2 O4 core/shell nanoparticles. The nanoparticles were synthesized using
thermal decomposition of organometallic precursors. Transmission electron microscopy (TEM) showed formation of spherical shaped Fe3 O4 and Fe3 O-/CoFe2 O4
nanoparticles. Magnetic measurements showed high magnetization ( =70 emu/g) and superparamagnetic behavior for the nanoparticles at room temperature.
Magnetic hyperthermia results showed a large increase in specific absorption rate (SAR) for 8nm Fe3 O4 /CoFe2 O4 compared to Fe3 O4 nanoparticles of the
same size. The heating efficiency of the Fe3 O4 /CoFe2 O4 with 1 nm CoFe2 O4 (shell) increased from 207 to 220 W/g (for 800 Oe) with increase in core size
from 6 to 8 nm. The heating efficiency of the Fe3 O4 /CoFe2 O4 with 2 nm CoFe2 O4 (shell) and core size of 8 nm increased from 220 to 460 W/g (for 800 Oe).
These exchange-coupled Fe3 O4 /CoFe2 O4 core/shell nanoparticles can be a good candidate for advanced hyperthermia application.
12:51PM B12.00009 Selective Growth of PZT Nanowires on Si Substrates Using Glancing An-
gle Pulsed Laser Deposition , D GONZALEZ-ACEVEDO, Univ. of Puerto Rico Mayaguez, D MATEO, M HORDAGODA, S WITANACHCHI,
Univ. of South Florida Thin films and nanostructures of the ferroelectric material Lead Zirconium Titanium Oxide (PZT) offer a multitude of applications in
Piezotronics, and ferroelectric capacitor memories. While the growth of PZT thin films is well established, methodologies for the fabrication of vertically-aligned
and spatially ordered PZT columns in nanoscale are not common. In this work an approach that uses a self-assembled nanoparticle template in a glancing angle
pulsed laser deposition (GAPLD) process is presented. Lanthanum strontium manganite oxide (LSMO) was grown by laser ablation on a Si substrate masked by
a monolayer of commercially available silica nanospheres (SNS) with diameter of 250nm self-assembled in a closed-pack hexagonal configuration (HCP) using
Langmuir-Blodgett method. The HCP configuration of the mask will allows for the formation of LSMO islands on the crevices in between spheres, which will
serve as seed layers for PZT growth. Scanning Electron Microscopy (SEM) was used to observe the grown PZTs morphology. Due to the ballistic shadowing
effect introduced by the GAPLD, PZT columns in the form of hexagonal nanopillars evolved over the spatially ordered nanotemplate. Tunability of growth was
achieved for certain PZT growth conditions. Morphological and structural properties of these structures were studied and showed a preferred orientation of
growth of the (200) tetragonal/rhombohedral phase.
1:03PM B12.00010 Characteristics of Au nanowire arrays on GaAs photodetectors for optimal

optical enhancement at near-infrared wavelengths1 , ZACHARY BRAWLEY, Univ of Central Arkansas, STEPHEN BAUMAN,
GRANT ABBEY, AHMAD DARWEESH, AHMAD NUSIR, OMAR MANASREH, JOSEPH HERZOG, University of Arkansas, HERZOG GROUP TEAM
This research explores how the properties of Au plasmonic nanostructures on the plane of a GaAs semiconductor improve the total optical enhancement in
GaAs photodetectors. All modeling was performed computationally to study these properties. Varying the electrode spacing, Au width, and Au thickness were
shown to drastically affect the amount of enhancement in the GaAs. Peaks in enhancement were observed at specific Au widths and thicknesses resonant with
the incident wavelength of 875 nm. The intensity of these peaks decayed as the widths and thicknesses increased. In addition, a simulation was run with a
Ti adhesion layer between the Au and the GaAs. It was shown that as the Ti thickness increased, the optical enhancement in the semiconductor decreased.
Increasing the thickness of the Au proved to shift the peak values in optical enhancement. It was also shown that electrode spacing and width of the structures
played a more significant role than the period of the grating.
1 National Science Foundation
1:15PM B12.00011 Quantum entanglement between ballistic electrons and quantum-dot spins
in carbon nanotubes , DIDIER OMAR GAMBOA-ANGULO, MARITZA DE COSS, Facultad de Ingeniera, Universidad Autnoma de Yucatn,
GUILLERMO CORDOURIER-MARURI, ROMEO DE COSS, Departamento de Fsica Aplicada, Cinvestav- Mrida In this work we analyze the quantum
entanglement between ballistic electrons and quantum-dot spins in semiconductor and metallic carbon nanotubes. The quantum-dot is modeled as a confined
electron in a potential well. The interaction between the confined and the ballistic electrons is obtained through an effective interaction given by Coulombic and
the quantum well potential. This interaction generates quantum correlation between the static and mobile electron spins. The electron dynamics is model by
the Schrdinger equation for semiconductor carbon nanotubes and by the Dirac equation for metallic carbon nanotubes. The addition of mass term in the system
in order to create a band gap and confinement of the electrons in metallic carbon nanotubes is discussed. Concurrence and quantum correlation parameter
calculations are performed to obtain the level of spin quantum entanglement. We found that the resonance effect has an important impact on the quantum
entanglement in the proposal systems.
1:27PM B12.00012 Colossal current driven conductance in artificial hybrid honeycomb system1
, PETER KAMPSCHROEDER, BROCK SUMMERS, ASHUTOSH DAHAL, JAGATH GUNASEKERA, DEEPAK SINGH, Univ of Missouri - Columbia The
artificial magnetic honeycomb lattice has emerged as a new research arena to explore novel magnetic and electronic properties of materials. Flexibility in tuning
the lattice parameters, as well as the materials characteristics in the newly designed lattice of ultra-small bonds allows us to explore practical applications
that are illusive in conventional magnetic materials. For instance, the moderate current driven colossal electrical conductance/resistance is still a challenge to
the scientific community. Here we present new results on the observation of current driven colossal conductivity in hybrid artificial honeycomb lattice. We
nano-fabricate the new system using a top down throughput approach, which results in macroscopic size sample with typical honeycomb bond dimension of 12
nm (length). 5 nm (width). Metallic layers of Sn (3.5 nm) and Nd (3 nm) are deposited in succession in ultra-high vacuum in order to create a clean lateral
contact between the two metals. Detailed electronic and magnetic measurements at T = 30 K on the new system reveal colossal change in conductivity on a
moderate application of current (5 micro-A) in zero magnetic field. The current driven colossal conductance persists all the way to T = 300 K, albeit weakly.
1 Research is supported by U.S. Department of Energy, Office of Basic Energy Sciences under Grant No. DE-SC0014461
1:39PM B12.00013 Development of novel nanomaterials research project at a community

college , SHAWN SANDERS, Hartnell Community College Student, JOSE OROZCO, DIANA MIKHAIL, MELISSA RAMOS, Hartnell Community College
Student, lab partner, SEWAN FAN, SLAVA BEKKER, Hartnell Community College Instructor, Our mentor At Hartnell College, we are developing an
undergraduate research program in the synthesis and characterization of metallic nanoparticles and semiconducting quantum nano materials. Presently, we have
synthesized silver nanoparticles using Turkevich method in which silver ions are reduced with sodium citrate. Due to recent reports on the prospect of bandgap
engineering of cesium lead halide perovskite nanoparticles, we plan to synthesize aforementioned compounds and study their salient features. To characterize
the resultant nanoparticles, material science techniques such as UV-visible absorption spectroscopy, scanning electron microscopy and atomic force microscopy
would be used. Here, our synthetic and spectroscopic results are presented.
1:51PM B12.00014 Ab Initio Study of KCl and AgCl Clusters.1 , JAMES MCKEOUGH, AJIT HIRA, Northern
New Mexico College, TOMMY CATHEY, Lockheed Martin , ALEXANDRA VALDEZ, Northern New Mexico College This paper presents a theoretical study
of molecular clusters that examines the chemical and physical properties of small Kn Cln and Agn Cln clusters (n = 2 - 24). Due to combinations of attractive
and repulsive long-range forces, such clusters exhibit structural and dynamical behavior different from that of homogeneous clusters. The potentially important
role of these molecular species in biochemical and medicinal processes is widely known. This work applies the hybrid ab initio methods to derive the different
alkali-halide (Mn Hn ) geometries. Of particular interest is the competition between hexagonal ring geometries and rock salt structures. Electronic energies,
rotational constants, dipole moments, and vibrational frequencies for these geometries are calculated. Magic numbers for cluster stability are identified and are
related to the property of cluster compactness. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Calculations were performed
to examine the interactions of these clusters with some atoms and molecules of biological interest, including O, O2, and Fe. Potential design of new medicinal
drugs is explored. We will also investigate model and material dependence of the results.
1 AMP program of the National Science Foundation

Session B13 DAMOP: Many-Body Localized Quantum Systems 272 - Sriram Ganeshan, Stony Brook
University
11:15AM B13.00001 Equilibration Dynamics of Strongly Interacting Bosons in 2D Lattices

with Disorder1 , MI YAN, HOI-YIN HUI, Virginia Tech, MARCOS RIGOL, The Pennsylvania State University, VITO SCAROLA, Virginia Tech
Ultracold atoms in optical lattices can, in principle, be used to probe many-body localization, a quantum entangled regime potentially arising from the interplay
of strong interaction and disorder. Motivated by recent experiments [Choi et al., Science 352, 1547 (2016)] we study the dynamics of strongly interacting bosons
in the presence of disorder in two dimensions. We show that Gutzwiller mean-field theory (GMFT) captures the main experimental observations, which are a
result of the competition between disorder and interactions. Our findings highlight the difficulty in distinguishing glassy dynamics, which can be captured by
GMFT, and many-body localization, which cannot be captured by GMFT, and indicate the need for further experimental studies of this system.
1 AFOSR (FA9550-15-1-0445), ARO (W911NF-16-1- 0182)
11:27AM B13.00002 Constructively determining the MBL spectrum using Tensor Networks ,
BRYAN CLARK, XIONGJIE YU, University of Illinois at Urbana Champaign, DAVID PEKKER, University of Pittsburgh All the eigenstates of a many-body
localized phase can be compactly represented in the tensor-network language. Current algorithms to find these states often only target single states and/or
require difficult optimization to find. In this talk we will show how to generate every eigenstate in the spectrum constructively and discuss its implication for
the properties of the MBL phase.
11:39AM B13.00003 Exploring one particle orbitals in Many-Body Localized systems with
SIMPS , BENJAMIN VILLALONGA, XIONGJIE YU, DAVID J. LUITZ, BRYAN K. CLARK, University of Illinois at Urbana-Champaign A disordered
interacting quantum system can give rise to what is known as a Many-Body Localized (MBL) phase. We study the properties of the natural single particle
orbitals given by the eigenvectors of the one particle density matrix of single MBL eigenstates of a system of interacting spinless fermions in one dimension,
subject to a random potential. Using a recently proposed matrix product state method, SIMPS [X. Yu, et al., 2015], to target highly excited many-body states,
we are able to obtain accurate results for large system sizes.
11:51AM B13.00004 Scaling Theory of Entanglement at the Many-Body Localization Transi-

tion , PHILIPP T. DUMITRESCU, University of Texas at Austin, ROMAIN VASSEUR, University of California, Berkeley and Lawrence Berkeley National
Laboratory, ANDREW C. POTTER, University of Texas at Austin We study the universal properties of eigenstate entanglement entropy across the transition
between many-body localized and thermal phases. Using a real space renormalization group approach, we can numerically simulate large system sizes and
systematically extrapolate to the infinite system size limit. Unlike conventional critical points, the short interval entanglement depends non-locally on system
size. In the infinite size limit, the entanglement only shows scaling on the localized side of the transition and jumps to its fully thermal value immediately upon
entering the thermal phase. On the many-body localized side, the entanglement shows universal scaling intermediate between area and volume law behavior and
consistent with a logarithmic dependence on interval size. The full distributions of scaling quantities show bimodal structure and infinite randomness behavior.
12:03PM B13.00005 Statistical Bubble Localization with Random Interactions1 , XIAOPENG LI, Fudan
University, DONG-LING DENG, YANG-LE WU, University of MarylandCollege Park We study one-dimensional spinless fermions with random interactions,
but without any on-site disorder. We find that random interactions generically stabilize a many-body localized phase, in spite of the completely extended
single-particle degrees of freedom. In the large randomness limit, we construct bubble-neck eigenstates having a universal area-law entanglement entropy
on average, with the number of volume-law states being exponentially suppressed. We argue that this statistical localization is beyond the phenomenological
local-integrals-of-motion description of many-body localization. With exact diagonalization, we confirm the robustness of the many-body localized phase at
finite randomness by investigating eigenstate properties such as level statistics, entanglement/participation entropies, and nonergodic quantum dynamics. At
weak random interactions, the system develops a thermalization transition when the single-particle hopping becomes dominant.
1 JQI-NSF-PFC, LPS-MPO-CMTC
12:15PM B13.00006 Out of time order correlation in Marginal Many-Body Localized systems1 ,
ZHEN BI, KEVIN SLAGLE, University of California, Santa Barbara, YI-ZHUANG YOU, Harvard University, CENKE XU, University of California, Santa Barbara,
UCSB XUS GROUP TEAM In many-body localized (MBL) systems, energy, charge, and other local conserved quantities can not defuse due to the localization
of excitations in the presence of strong disorder. Nevertheless, the quantum information can still propagate. The out-of-time-order correlation (OTOC) was
recently proposed to quantify the quantum information scrambling and the butterfly effect in quantum many-body dynamics. We show that the out-of-time-order
correlation hW (t) V (0) W (t)V (0)i in many-body localized and marginal MBL systems can be efficiently calculated by the spectral bifurcation renormalization
group (SBRG). Previous results show that MBL system has a very slow information scrambling behavior compared to a non-integrable chaotic system. For
instance, the scrambling time follows an exponential scaling with the distance. In our work, we demonstrate, in p
marginal MBL systems, the scrambling time tscr
follows a stretched exponential scaling with the distance dW V between the operators W and V : tscr exp( dW V /l0 ), which demonstrates Sinai diffusion
of quantum information and the enhanced scrambling by the quantum criticality in non-chaotic systems.
1 David and Lucile Packard Foundation and NSF Grant No. DMR-1151208
12:27PM B13.00007 Entanglement entropy at the MBL transition: evidence for a discontinu-
ous change , TRITHEP DEVAKUL, Princeton Univ, DAVID HUSE, Princeton University, RAJIV SINGH, University of California, Davis The many-body
localization phase transition is further investigated in the random-field Heisenberg chain using the numerical linked cluster (NLC) expansion technique. Following
a recently proposed method of series analysis, an analysis is performed on the NLC coefficients of the entanglement entropy. We find evidence for a weak
singularity at a critical value hc 4.5 that is inconsistent with the Harris criterion and the scaling behavior expected for a continuous transition. We construct
a series for the cumulative eigenstate-entanglement probability distribution, which we show is related to the structure of the local integrals of motion of the
system. A natural interpretation of our results is that, in the critical regime, while the majority of the integrals of motion remain highly localized, an increasing
number of very delocalized integrals of motion show up as the order is increased. We argue that our results are indicative of a very sparse interconnected thermal
subregion that is able to thermalize the entire system only in the thermodynamic limit, leading to a discontinuous change in the entanglement entropy.
12:39PM B13.00008 Dynamical Confinement-Deconfinement Transitions in Many-body Local-

ized Topological Phases , BYUNGMIN KANG, University of California, Berkeley, SIDDHARTH A. PARAMESWARAN, University of California,
ANDREW C. POTTER, University of Texas at Austin, ROMAIN VASSEUR, Lawrence Berkeley National Laboratory and University of California Many-body
localization (MBL) is a dynamical quantum phase of matter in which the properties of quantum many-body ground states can be extended to highly excited states
in the presence of strong disorder. While the existence and the properties of such many-body localized phases are rather well understood in one dimension, much
less is known in higher dimensions in which more exotic quantum orders can be realized. In this talk, I will discuss the role of disorder in topological-to-trivial
quantum phase transitions in order to provide explicit examples of MBL-protected topological order in two dimensions. In particular, I will give a universal
real-space renormalization picture of such phase transitions both at zero temperature and in highly excited states.
12:51PM B13.00009 Many-body localization of fermions with attractive interactions , FABIAN

HEIDRICH-MEISNER, LMU Munich, SHENG-HSUAN LIN, Technical University Munich, FLORIAN DORFNER, LMU Munich We consider spinless fermions
in one dimension with attractive interactions in the presence of uncorrelated diagonal disorder. This system is known to have a delocalized Luttinger-liquid phase
in its ground state for weak disorder [1]. We provide numerical evidence that this zero-temperature delocalized phase smoothly evolves into an ergodic phase
at finite temperatures. Moreover, the finite-energy density transition between the ergodic and the MBL phase terminates at the zero-temperature transition
between the delocalized and localized ground-state phases. Our work is based on analyzing the finite-size scaling of the von-Neumann entropy, the level spacing
distribution and properties of the one-particle density matrix [2]. As a result we obtain the energy-density versus interaction-strength phase diagram at weak
disorder. [1] Schmitteckert et al. Phys. Rev. Lett. 80, 560 (1998) [2] Bera et al. Phys. Rev. Lett. 115, 046603 (2015)
1:03PM B13.00010 Many-body delocalization with random vector potentials1 , CHEN CHENG, RUBEM
MONDAINI, Beijing Computational Science Research Center In this talk we present the ergodic properties of excited states in a model of interacting fermions
in quasi-one dimensional chains subjected to a random vector potential. In the non-interacting limit, we show that arbitrarily small values of this complex
off-diagonal disorder triggers localization for the whole spectrum; the divergence of the localization length in the single particle basis is characterized by a critical
exponent which depends on the energy density being investigated. However, when short-ranged interactions are included, the localization is lost and the
system is ergodic regardless of the magnitude of disorder in finite chains. Our numerical results suggest a delocalization scheme for arbitrary small values of
interactions. This finding indicates that the standard scenario of the many-body localization cannot be obtained in a model with random gauge fields.
Reference [1] C. Cheng, and R. Mondaini, Many-body delocalization with random vector potentials, arXiv:1508.06992.
1 This
research is financially supported by the National Natural Science Foundation of China (NSFC) (Grant Nos. U1530401 and 11674021). RM also
acknowledges support from NSFC (Grant No. 11650110441).
1:15PM B13.00011 Many-body delocalization: Keldysh sigma model approach , YUNXIANG LIAO,
Rice University, ALEX LEVCHENKO, University of Wisconsin-Madison, MATTHEW FOSTER, Rice University Disordered, interacting quantum systems can
exhibit many-body localization (MBL), a remarkable interference phenomenon that can preserve quantum mechanical coherence across a macroscopic sample
at finite, even large energy densities. An isolated MBL system is non-ergodic and cannot thermalize, i.e., it cannot serve as its own heat bath and can act as
a quantum memory. Although much has been recently clarified about the MBL phase, the nature (or even the existence) of the transition between MBL and
the ergodic phases remains unclear, especially in dimensions higher than one. In this work, we reformulate the Keldysh approach to interacting non-linear sigma
models for Anderson localization in order to approach the transition from the metallic (ergodic) side in two spatial dimensions. We study a system that can
undergo a metal-insulator transition at zero temperature. Our goal is to explore the MBL-ergodic transition across a many-body mobility edge by deforming
the quantum critical point to finite temperature. We will discuss the prospects for a dephasing catastrophe that signals the onset of MBL, as encountered by
approaching from the ergodic side.
1:27PM B13.00012 Density propagator for many-body localization: finite size effects, transient
subdiffusion, (stretched-) exponentials1 , FERDINAND EVERS, FELIX WEINER, Institut fr Theoretische Physik, Universitt Regensburg,
GIUSEPPE DE TOMASI, SOUMYA BERA, Max-Planck-Institut fr Physik komplexer Systeme, Dresden We investigate charge relaxation in the spin-less
disordered fermionic Hubbard chain. Our observable is the time-dependent density propagator, (x, t), calculated in windows of different energy density,
, of the many-body Hamiltonian and at different disorder strengths, W , not exceeding the critical value Wc . The width (t) of (x, t) exhibits a behavior
d ln (t)/d ln t= (t), where (t)1/2 is seen to depend strongly on L at all investigated parameter combinations. (i) We do not find a region in phase space that
exhibits subdiffusive dynamics in the sense that <1/2 in the thermodynamic limit. Instead, subdiffusion may be transient, giving way eventually to conventional
diffusive behavior, =1/2. (ii) (Transient) subdiffusion 0< (t)1/2, coexists with an enhanced probability for returning to the origin, (0, t), decaying much
slower than 1/ (t). Correspondingly, the spatial decay of (x, t) is far from Gaussian, i.e. exponential or even slower. On a phenomenological level, our findings
are broadly consistent with effects of strong disorder and Griffiths regions.
1 We acknowledge support from the DFG under projects EV30/7-1 and EV30/11-1 and from the ERC starting grant QUANTMATT NO. 679722

Session B14 GSNP: GSNP Student and Post-doctoral Speaker Awards Session 273 - Christian
Santangelo, University of Massachusetts, Amherst
11:15AM B14.00001 Mapping current fluctuations of stochastic pumps to nonequilibrium

steady states.1 , GRANT ROTSKOFF, University of California, Berkeley We show that current fluctuations in stochastic pumps can be ro-
bustly mapped to fluctuations in a corresponding time-independent non-equilibrium steady state. We thus refine a recently proposed mapping so that it ensures
equivalence of not only the averages, but also the optimal representation of fluctuations in currents and density. Our mapping leads to a natural decomposition
of the entropy production in stochastic pumps, similar to the housekeeping heat. As a consequence of the decomposition of entropy production, the current
fluctuations in weakly perturbed stochastic pumps satisfy a universal bound determined by the steady state entropy production.
1 National Science Foundation Graduate Research Fellowship
11:27AM B14.00002 A change in stripes for cholesteric shells via modulated anchoring1 , LISA
TRAN, MAXIM LAVRENTOVICH, University of Pennsylvania, GUILLAUME DUREY, ALEXANDRE DARMON, ESPCI, MARTIN HAASE, Rowan University,
NINGWEI LI, DAEYEON LEE, KATHLEEN STEBE, RANDALL KAMIEN, University of Pennsylvania, TERESA LOPEZ-LEON, ESPCI Many of the patterns
found in biological systems are also found to self-assemble into cholesteric liquid crystal (CLC) systems. In this work, we probe the effect of varying the
perpendicular anchoring strength of a CLC that is confined to a spherical shell. The shell geometry gives the confinement and curvature conditions for the
formation of a rich array of meta-stable states, revealing an unexplored region between degenerate parallel anchoring and strong perpendicular anchoring. We
modulate the anchoring strength in experiments with two methods: by adjusting the surfactant concentration or, interestingly, by varying the temperature. We
find two states not previously reported for CLC shells: a Bouligand arches state, where larger, lateral stripes on the shell can be filled with smaller, longitudinal
substripes, and a focal conic domain (FCD) state, where thin stripes wrap into at least two, topologically required, double spirals. We use a Landau-de Gennes
model of the CLC to simulate the director configurations of these states. This work identifies the Bouligand arches state in CLC shells and builds upon the
existing knowledge of cholesteric FCDs, structures that not only have potential for use as intricate, self-assembly blueprints but are pervasive in biological
systems.
1 UPENN MRSEC NSF DMR11-20901; ANR Grant 13-JS08-0006-01; IPGG Program ANR-10-IDEX 0001-02 PSL and ANR-10-EQPX-31
11:39AM B14.00003 Using particle rearrangement statistics to quantify ductility in amorphous

solids , MENG FAN, MINGLEI WANG, YANHUI LIU, JAN SCHROERS, Department of Mechanical Engineering and Material Sciences, Yale University ,
MARK SHATTUCK, Department of Physics and Benjamin Levich Institute, The City College of the City, University of New York, COREY OHERN, Department
of Mechanical Engineering and Material Sciences, Yale University The response of amorphous solids to applied shear has several distinct regimes: quasi-elastic,
yielding, and plastic flow regimes in the absence of fracture. Both non-affine particle motion and particle rearrangement events give rise to the strong nonlinear
behavior of the stress versus strain curve. Here, we focus on computational studies of the mechanical behavior of binary Lennard-Jones glasses in three spatial
dimensions that are prepared over a wide range of cooling rates. We apply athermal quasistatic pure shear to the glasses and uniquely identify each particle
rearrangement event. We then determine the frequency of rearrangements and the energy drop after each event. We also quantify ductility by measuring the
critical strain at which the material fractures during tensile tests. We find that more rapidly cooled glasses undergo more frequent particle rearrangements with
larger energy drops on average. In contrast, rearrangements are much less frequent and dissipate less energy in more slowly cooled glasses, and thus are more
susceptible to fracture than rapidly cooled glasses. In fact, we can predict the ductility of amorphous solids by measuring the total energy loss per strain in the
putative linear stress versus strain regime before fracture occurs.
11:51AM B14.00004 From microscopic rules to macroscopic dynamics with active colloidal
snakes. , JIE ZHANG, JING YAN, University of Illinois at Urbana-Champaign , STEVE GRANICK, Center for Soft and Living Matter, Institute for Basic
Science, South Korea Seeking to learn about self-assembly far from equilibrium, these imaging experiments inspect self-propelled colloidal particles whose
heads and tails attract other particles reversibly as they swim. We observe processes akin to polymerization (short times) and chain scission and recombination
(long times). The steady-state of dilute systems consists of discrete rings rotating in place with largely quenched dynamics, but when concentration is high, the
system dynamics share features with turbulence. The dynamical rules of this model system appear to be scale-independent and hence potentially relevant more
generally.
12:03PM B14.00005 Entropy Driven SolidSolid Transitions in Colloids , CHRISY XIYU DU, GREG VAN
ANDERS, RICHMOND NEWMAN, SHARON GLOTZER, University of Michigan In classical, equilibrium statistical mechanics, entropy-driven order remains
one of the most enigmatic phenomena. Although there is considerable work on entropy-driven fluid-solid transitions, the multiplicity of crystals that form in
systems of hard, anisotropically shaped colloids suggests the possibility of studying entropy-driven solid-solid phase transitions. Here, we introduce a family of
minimal model systems that exhibit solidsolid phase transitions that are driven by changes in the shape of colloidal particles. We carry out a detailed investigation
of the thermodynamics of a series of isochoric, diffusionless solidsolid phase transitions within a single shape family, and find transitions that require thermal
activation, or are discontinuous, and transitions that occur without thermal activation, or are continuous. Our results have direct implications for designing
reconfiguration in soft materials, and our approach opens new avenues for the detailed study of the basic physics of solid-solid transitions, with potential
applications in other areas of physics.
12:15PM B14.00006 Break

12:27PM B14.00007 Jamming transition in granular systems of regular polygons , CECEY STEVENS
BESTER, YIQIU ZHAO, Department of Physics, Duke University, JONATHAN BARES, Montpellier University, YUANYUAN XU, Department of Physics, Duke
University, MEREDITH COX, Columbia University, ROBERT BEHRINGER, Department of Physics, Duke University The study of the onset of mechanical
stability, known as the jamming transition, of granular systems provides key insights into properties of amorphous materials. A fundamental challenge to
understanding this transition is to determine the influence of particle properties. Here, we investigate how nontrivial particle shapes affect the jamming transition
as controlled by the packing fraction. Our experiments are performed by compression of two-dimensional arrangements of photoelastic particles, allowing us to
visualize force information. To explore the role of particle shape, we systematically change the number of sides of polygonal particles used in the experiments
and compare the force chain network, contact number and pressure evolution of compressed systems of polygons to the well-studied systems of disks. We also
explore the influence of geometric features, such as face-face contacts and ordering within packings, in connection with the jamming transition.
12:39PM B14.00008 A rigidity transition and glassy dynamics in a model for confluent 3D
tissues , MATTHIAS MERKEL, M. LISA MANNING, Syracuse University The origin of rigidity in disordered materials is an outstanding open problem in
statistical physics. Recently, a new type of rigidity transition was discovered in a family of models for 2D biological tissues, but the mechanisms responsible for
rigidity remain unclear. This is not just a statistical physics problem, but also relevant for embryonic development, cancer growth, and wound healing. To gain
insight into this rigidity transition and make new predictions about biological bulk tissues, we have developed a fully 3D self-propelled Voronoi (SPV) model.
The model takes into account shape, elasticity, and self-propelled motion of the individual cells. We find that in the absence of self-propulsion, this model
exhibits a rigidity transition that is controlled by a dimensionless model parameter describing the preferred cell shape, with an accompanying structural order
parameter. In the presence of self-propulsion, the rigidity transition appears as a glass-like transition featuring caging and aging effects. Given the similarities
between this transition and jamming in particulate solids, it is natural to ask if the two transitions are related. By comparing statistics of Voronoi geometries,
we show the transitions are surprisingly close but demonstrably distinct. Furthermore, an index theorem used to identify topologically protected mechanical
modes in jammed systems can be extended to these vertex-type models. In our model, residual stresses govern the transition and enter the index theorem in a
different way compared to jammed particles, suggesting the origin of rigidity may be different between the two.
12:51PM B14.00009 Improving Self-Assembly by Varying the Temperature Periodically with

Time , OREN RAZ, CHRISTOPHER JARZYNSKI, University of Maryland, College Park Self-assembly (SA) is the process by which basic components
organize into a larger structure without external guidance. These processes are common in Nature, and also have technological applications, e.g. growing a
crystal with a specific structure. So far, artificial SA processes have been designed mostly using diffusive building blocks with high specificity and directionality.
The formation of the self-assembled structures is then driven by free-energy minimization into a thermodynamically stable state. In an alternative approach to
SA, macroscopic parameters such as temperature, pressure, pH, magnetic field etc., are varied periodically with time. In this case, the SA structures are the
stable periodic states of the driven system. Currently there are no design principles for periodically driven SA, other than in the limits of fast or weak driving.
We present guiding ideas for self-assembly under periodic driving. As an example, we show a particular case in which self-assembly errors can be dramatically
reduced by varying a systems temperature periodically with time.
1:03PM B14.00010 Stochastic thermodynamics and fluctuation theorems of active Brownian

dynamics , DIBYENDU MANDAL, KATHERINE KLYMKO, Univ. of California - Berkeley Active biological systems reside far from equilibrium,
dissipating heat even in their steady state, and thus requiring an extension of the conventional equilibrium thermodynamics and statistical mechanics. In this
study, we have extended the emerging framework of stochastic thermodynamics to active Brownian particles. In particular, for the active Ornstein-Uhlenbeck
model, we have provided consistent definitions of thermodynamic quantities like work, energy, and entropy at the level of single, stochastic trajectories and
derived all the major integral fluctuation relations, for total entropy production, excess entropy production, and housekeeping heat. We have developed the
equivalent of the Clausius inequality and it reflects the underlying non-Hamiltonian nature of the dynamics. For this active, overdamped model, we have also
discovered some subtleties in the detailed fluctuation theorems for the excess and the housekeeping heat that are absent in passive overdamped dynamics. We
have illustrated our results with explicit numerical studies. These studies will ultimately reflect on the thermodynamic efficiency of active, biological processes.
1:15PM B14.00011 Mechanical response and buckling of a polymer simulation model of the
cell nucleus , EDWARD BANIGAN, Physics & Astronomy, Northwestern University, ANDREW STEPHENS, Molecular Biosciences, Northerwestern
University, JOHN MARKO, Physics & Astronomy, Northwestern University The cell nucleus must robustly resist extra- and intracellular forces to maintain
genome architecture. Micromanipulation experiments measuring nuclear mechanical response reveal that the nucleus has two force response regimes: a linear
short-extension response due to the chromatin interior and a stiffer long-extension response from lamin A, comprising the intermediate filament protein shell. To
explain these results, we developed a quantitative simulation model with realistic parameters for chromatin and the lamina. Our model predicts that crosslinking
between chromatin and the lamina is essential for responding to small strains and that changes to the interior topological organization can alter the mechanical
response of the whole nucleus. Thus, chromatin polymer elasticity, not osmotic pressure, is the dominant regulator of this force response. Our model reveals a
novel buckling transition for polymer shells: as force increases, the shell buckles transverse to the applied force. This transition, which arises from topological
constrains in the lamina, can be mitigated by tuning the properties of the chromatin interior. Thus, we find that the genome is a resistive mechanical element
that can be tuned by its organization and connectivity to the lamina.

Session B15 GSNP GSOFT: Mechanics of Granular Materials 274 - Shubha Tewari, University of Mas-
sachusetts Amherst
11:15AM B15.00001 Energy dissipation in sheared wet granular systems1 , L KONDIC, L KOVALCINOVA,
NJIT, S KARMAKAR, M SCHABER, A-L HIPPLER, Saarland U, M SCHEEL, M DIMICHIEL, ESRF, S HERMINGHAUS, MPI Gttingen, M BRINKMANN, R
SEEMANN, Saarland U, MPI Gottingen We carry out experiments and targeted simulations to analyze energy dissipation in sheared dry and wet granular
systems. We consider the regime such that the wetness leads to the formation of capillary bridges, that are in the experiments visualized in 3D by in situ X-ray
tomography in ESRF (Grenoble, France). The main focus is on unraveling the energy loss mechanisms, in particular regarding the role of friction, inelasticity
of the particle collisions, and capillary bridges. We will show that, both in the experiments and simulations, the main source of energy loss depends strongly on
the applied pressure. The simulations provide additional insight regarding the transition between different energy loss mechanisms, and allow for gaining further
insight into the role that cohesive forces play in sheared granular systems.
1 Supported in part by NSF Grant No.DMS-1521717 and DARPA contract No. HR0011-16-2-0033
11:27AM B15.00002 Low-resistive penetration in granular media , BAPTISTE DARBOIS TEXIER, ALEJANDRO
IBARRA, FRANSISCO MELO, Physics department, University of Santiago. The quasi-static immersion of an intruder into a granular assembly requires a
force that is several orders of magnitude larger than necessary in fluids under similar conditions. This occurs as a result of the progressive formation of a network
composed of force chains, which simultaneously increase in size with intruder penetration. The present work shows that the resisting force for the immersion of
an intruder into a granular material can be reduced by an order of magnitude with mechanical vibrations of small amplitude (A = 10 m) and low frequency (f
= 50-200 Hz). The effect of the vibrations characteristics and the intruder geometry on the drop of the resistive force were inspected experimentally. Thanks to
flow visualizations, it has been shown that vibrations induce a local convection into the granular media leading to the modification of the network of force chains.
Moreover, scaling arguments are developed in order to rationalize our observations and to predict under which circumstances the resistive force is reduced.
Finally, the use of such a phenomenon in the animal kingdom and the technological world will be discussed.
11:39AM B15.00003 Granular fingering instability: A first attempt to access the most unstable
mode , CHICO ROCHA, University of Manchester , NICO GRAY , CHRIS JOHNSON , Univeristy of Manchester Mixtures of grains of different sizes
tend to segregate as they avalanche downslope, with large particles rising to the near surface regions which move faster. As a result, large particles tend to
be preferentially transported to flow front where they can accumulate by being over-run and resegregated to the surface. If the large particles are also more
frictional, the flow becomes unstable and breaks-up in a series of fingers: the so-called granular fingering instability. This instability is observed in a wide variety
of systems, from geophysical mass flows, such as pyroclastic flows, to small-scale experiments relevant to industry. Key features of the fingering pattern are
predicted by a particle-size segregation model, coupled with a depth-averaged avalanche model, in which a viscous term play a vitally important role in making
the equations well-posed. We carry out a detailed numerical stability analysis to investigate what sets the wavelength of the fingers.
11:51AM B15.00004 An experimental investigation of the force network ensemble , JONATHAN

KOLLMER, KAREN DANIELS, North Carolina State University In granular packings, the particle positions alone are insufficient to determine the force
network that carries the load on that packing. While this has been studied numerically, there have been few experiments to examine this question in real,
frictional materials. We present an experiment in which a horizontal quasi-2D granular system with a fixed neighbor network is cyclically compressed and
decompressed over many cycles, allowing the system to explore different force configurations. We characterize several statistical properties of the packing,
including the probability density function of contact forces, and compare them with predictions from the force network ensemble theory.
12:03PM B15.00005 Granular avalanches due to non-linear acoustic waves , JULIEN LEOPOLDES, ARNAUD
TOURIN, XIAOPING JIA, Institut Langevin, ESPCI Paris We investigate how unjamming of granular media by shear is modified by transmitted ultrasound.
We show that, above a critical wave amplitude, the sound-matter interaction is irreversible. Moreover, the wave velocity (elastic modulus) decreases because of
the strong modification of the force network, as shown by the correlation function of the multiply scattered Coda waves1 . Then, we illustrate the consequences
of such a softening with some experiments where a granular layer brought to an inclination below the angle of avalanche m is destabilized by acoustic waves.
Such avalanches are triggered at small sound amplitudes, close to the metastable state, and occur because of the decreased friction between the particles2 3 .
Well-below m , the resulting dynamics is slow and the creeplike flow depends on the amplitude of the acoustic waves. This dependance is no longer observed
close to m where the flow is inertial. Our results provide insights on how mechanical noise affects the rheology of granulars.
1 X. Jia, T. Brunet and J. Laurent. Phys. Rev. E 84, 020301(R) (2011)

2 J. Leopoldes, G. Conrad and X. Jia , Phys. Rev. Lett. 110, 248301 (2013)
3 J. Leopoldes, A. Mangeney, A. Tourin and X. Jia, to be submitted
12:15PM B15.00006 Arch Structure Dynamics in a 2d Vibrated Granular Hopper: Mapping

to a Continuous Time Random Walk Process.1 , CARL MERRIGAN, BULBUL CHAKRABORTY, Brandeis University, SUMIT
BIRWA, SHUBHA TEWARI, University of Massachusetts Amherst Granular particles driven through a narrow opening can be blocked by the spontaneous
formation of clogging arches. Experiments using controlled vibrations have found that the arch breaking times follow power law tails with exponents that can
be tuned by changing the vibration strength or the opening size. In this talk, I will describe a mapping of the arch dynamics to a continuous time random
walk model that can explain the occurrence of these continuously varying power law exponents. We have carried out molecular dynamics simulations of the
arch breaking that produce distributions consistent with power laws cutoff by exponential tails at long times. Time series of the opening angles describing the
arch shape resemble time series for continuous time random walks. Mean squared displacement analysis of these time series reveal results qualitatively similar
to those expected for subdiffusive continuous time random walks. Hence, I will argue that the main mechanism for arch failure is the cooperative, stochastic
evolution of the arch shape through a series of distinct, stable configurations until the first unsustainable configuration is reached. We are working towards
achieving a precise quantitative implementation of this mapping.
1 NSF-DMR 1409093 and Brandeis IGERT
12:27PM B15.00007 Granular flow in a two-dimensional silo in the clogging regime , KIWING TO1 ,
Institute of Physics, Academia Sinica Clogging is an annoying phenomenon that takes place when materials flow through a bottle neck, e.g. grains flowing
out of a silo with small outlet. To initiate flow after clogging, one has to break the arch that stops the flow at the outlet. This can be done by oscillating the
outlet of the silo. Here we present experimental data of the flow rate of mono-disperse metal spheres through a two-dimensional silo with outlet size slightly
larger than the diameter of the beads. When the outlet is oscillating at amplitude a and angular frequency , we find that the flow rate Q at different a and
can be collapsed to a single curve Q(v) when plotted against the speed of oscillation v = a.
1 128 Academia Road Sec. 2, Taipei, Taiwan 11529 Republic of China
12:39PM B15.00008 Effects of wall friction on flow in a quasi-2D hopper , NEIL SHAH, University of
Massachusetts, Amherst, SUMIT BIRWA, TCIS, Hyderabad, BRENDA CARBALLO-RAMIREZ, MOLLIE PLEAU, NALINI EASWAR, Smith College, SHUBHA
TEWARI, University of Massachusetts, Amherst Our experiments on the gravity-driven flow of spherical particles in a vertical hopper examine how the flow
rate varies with opening size and wall friction. We report here on a model simulation using LAMMPS of the experimental geometry, a quasi-2D hopper. Keeping
inter-particle friction fixed, the coefficient of friction at the walls is varied from 0.0 to 0.9 for a range of opening sizes. Our simulations find a steady rate of
flow at each wall friction and outlet size. The Janssen effect attributes the constant rate of flow of a granular column to the column height independence of
the pressure at the base, since the weight of the grains is borne in part by friction at the walls. However, we observe a constant flow regime even in the absence
of wall friction, suggesting that wall friction may not be a necessary condition for pressure saturation. The observed velocities of particles near the opening are
used to extrapolate their starting positions had they been in free fall. In contrast to scaling predictions, our data suggest that the height of this free-fall arch
does not vary with opening size for higher frictional coefficients. We analyze the velocity traces of particles to see the range over which contact interactions
remain collisional as they approach the hopper outlet.
12:51PM B15.00009 Clogging of soft particles in 2D hoppers , HAORAN WANG, ERIC WEEKS, Emory Univ
We study the flow of soft hydrogel particles out of a quasi-two dimensional hopper. The hopper chamber is set thin enough for all the particles to stay in one
plane without overlapping with each other. We examine the probability of a clog forming as the particles flow out, as a function of the size of the hopper exit.
We find that clogging of these soft particles requires the hopper exit to be quite small, only slightly larger than the particle diameter. Also, we investigate how
the clogging probability changes as we reduce the influence of gravity (by tilting the hopper chamber away from vertical).
1:03PM B15.00010 Universality of granular shock fronts , YASIN KARIM, ERIC CORWIN, Univ of Oregon We
experimentally study quasi 2d dilute granular flow around asymmetrical intruders. By directly measuring the grain flow field around various shapes we extract
the functional form of the granular shock front. We demonstrate the universality of the shock front shape and its invariance with respect to intruder shape.
The shock fronts are described by inverted catenaries whose centers and peaks are sensitive to obstacle symmetry. The consequent shift of the catenary results
in dramatic changes in lift force on the intruder which we also measure. We model this lift by accounting for contributions from 1) weight of trapped beads
between the shock front and the intruder, 2) collisions from freely falling grains and 3) reaction force from grains being ejected from the trapped region.
1:15PM B15.00011 Study of an athermal quasi static plastic deformation in a 2D granular

material , JIE ZHANG, JIE ZHENG, Shanghai Jiao Tong University In crystalline materials, the plasticity has been well understood in terms of
dynamics of dislocation, i.e. flow defects in the crystals where the flow defects can be directly visualized under a microscope. In a contrast, the plasticity in
amorphous materials, i.e. glass, is still poorly understood due to the disordered nature of the materials. In this talk, I will discuss the recent results we have
obtained in our ongoing research of the plasticity of a 2D glass in the athermal quasi static limit where the 2D glass is made of bi-disperse granular disks with
very low friction. Starting from a densely packed homogeneous and isotropic initial state, we apply pure shear deformation to the system. For a sufficiently
small strain, the response of the system is linear and elastic like; when the strain is large enough, the plasticity of the system gradually develops and eventually
the shear bands are fully developed. In this study, we are particularly interested in how to relate the local plastic deformation to the macroscopic response of
the system and also in the development of the shear bands.
1:27PM B15.00012 Significantly reduced size separation of mixing cohesive highly-bidisperse

particles under gravity. , GUO-JIE JASON GAO, Dept. of Mathematical and Systems Engineering, Shizuoka University Mixing particles of
various sizes, ranging from several microns to hundreds of millimeters, is a widely used strategy to achieve super-compact packings in the industry. However,
it is well-known that separation of sizes between particles occurs if a system is cohesionless and subject to external disturbance such as shearing and shaking.
Presumably, inter-particle cohesive interactions, for example, attractive van der Waals forces can prevent size separation. However, a thorough analysis in this
regard is still lacking. Using molecular dynamics simulation, we investigate a system of a 2D box containing highly-bidisperse circular particles with a dispersity
of 10 under gravity. There is cohesive interaction between particles of different dispersities, while particles of the same dispersity are mutually repulsive. We
systematically change the range of the cohesive interaction and detect if size separation happens when the system is recursively subject to quasistatic shear
deformation. Our results show that even a very short range of inter-particle cohesion (1% of the average diameter of small and large particles) can effectively
prevent size separation. Besides, we increase the number of small particles while keeping that of large particles fixed. We observe large particles can steadily
acquire more small cohesive neighbors as the system gradually loses its flowability.
1:39PM B15.00013 Trapping solitary waves as localized modes in granular chains with soft
grains , MICHELLE PRZEDBORSKI, THAD HARROUN, Brock University, SURAJIT SEN, State University of New York at Buffalo Granular chains
have numerous applications, from shock absorption and vibration reduction, to detecting buried objects, to energy localization. As energy is transferred between
grains they deform slightly, and the contact potential arising from the elastic deformation of grains is given by the nonlinear Hertz law. The discrete nature of
these systems in combination with the nonlinear contact interaction between grains leads to complex collective behavior. I will discuss the dynamics of granular
chains and, in particular, I will show how solitary wave propagation in these systems is affected by grain softness, and how introducing inertial mismatches
affects the reflection of solitary waves at boundaries. I will further show how initial solitary wave energy can be trapped into localized modes with predictable
frequencies in chains with soft central grains.
1:51PM B15.00014 Understanding Grain-Scale Mechanisms in Dynamic Compaction of Gran-

ular Materials , MICHAEL HOMEL, ERIC HERBOLD, DARREN PAGAN, JONATHAN LIND, RYAN HURLY, RYAN CRUM, MINTA AKIN, Lawrence
Livermore National Laboratory, LAWRENCE LIVERMORE NATIONAL LABORATORY TEAM X-ray analysis of granular materials has produced detailed
images of grain-scale deformation and failure during high-rate compaction. These experimental results guide the development of continuum constitutive mod-
els for granular materials, providing a connection between micromechanical behavior and bulk material response. To interpret the results it is necessary to
distinguish between observed phenomena that are intrinsic physical properties of the granular material, and those that are merely artifacts of the test geom-
etry or loading conditions. We perform detailed mesoscale simulations of the experiments, using our recently developed damage-field gradient partitioning
approach for simulating fracture and frictional contact in the material point method (MPM). With this approach we have demonstrated a capability to produce
mesh-independent predictions of particle size distributions in simulations of comminution of brittle materials. Implications on continuum constitutive model
development are discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under
Contract DE-AC52-07NA27344 and was supported by LLNL Laboratory Directed R&D Program (tracking no. 16-ERD-010).
2:03PM B15.00015 Clogging transition of bi-disperse disks driven through a periodic lattice
of obstacles.1 , HONG NGUYEN, University of South Florida, CHARLES REICHHARDT, CYNTHIA JANE REICHHARDT, Theoretical Division, Los
Alamos National Laboratory We numerically examine the clogging transition for binary disks flowing through a two-dimensional periodic obstacle array.
We show that clogging is a probabilistic event that occurs when the mobile disks become trapped in dense connected clusters, producing a transition from a
homogeneous flowing state to a heterogeneous or phase separated jammed state. The probability for clogging to occur for a fixed time interval increases with
increasing disk packing or decreasing obstacle spacing. For driving forces applied at different angles with respect to the symmetry axis of the obstacle array, we
show that certain directions exhibit a higher clogging susceptibility. We also observe a filtration effect in which one species becomes completely trapped while
the other species continues to flow.
1 This work was carried out under the auspices of the NNSA of the U.S. DoE at LANL under Contract No. DE-AC52-06NA25396.

Session B16 GSOFT GSNP: Mechanical Singularities in Soft Matter I 275 - Joshua Dijksman, Wageningen
University and Research
11:15AM B16.00001 Flexible Magnetic Membranes1 , PABLO VAZQUEZ-MONTEJO, JOSHUA DEMPSTER, MYKOLA
TASINKEVYCH, MONICA OLVERA DE LA CRUZ, Northwestern Univ Flexible magnetic filaments can be synthesized by joining superparamagnetic beads
with elastic linkers, giving rise to interesting phenomena due to the combinations of their elastic and magnetic properties, which have found diverse applications,
such as micro-mechanical sensors and self-propelled swimmers. We present a theoretical study of their two-dimensional counterparts, i.e. membranes composed
of linked paramagnetic beads. In our model, the conformations of these magnetic membranes are governed by the competition between the bending energy
and the dipolar interactions of nearest neighbors induced by a precessing magnetic field. We exploit the symmetries of these energies to determine equilibrium
configurations of open and closed magnetic membranes. We characterize these shapes in terms of the area and material parameters of the membrane, as well
as of the strength and precession angle of the magnetic field. In particular, we show how depending on the precession angle open membranes may form either
rippled or helicoidal surfaces, whereas closed membranes may elongate or flatten. These kind of membranes might be suitable for many potential applications
due to their controllable conformational changes.
1 Thiswork was supported by the Center for Bio-Inspired Energy Science (CBES), an Energy Frontier Research Center funded by the U.S. Department
of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award No. DE-SC0000989.
11:27AM B16.00002 The Smectic Order of Wrinkles , HILLEL AHARONI, DESISLAVA V. TODOROVA, Univ of Penn-
sylvania, OCTAVIO ALBARRAN, Max Planck Institute (MPIDS), LUCAS GOEHRING, Max Planck Institute (MPIDS) and Nottingham Trent University,
RANDALL D. KAMIEN, ELENI KATIFORI, Univ of Pennsylvania A thin elastic sheet lying on a soft substrate develops wrinkled patterns when subject to
an external forcing or as a result of geometric incompatibility. Thin sheet elasticity and substrate response equip such wrinkles with a global preferred wrinkle
spacing length and with resistance to wrinkle curvature. We show how the behavior of these systems can be described compactly by the theory of liquid
crystalline smectics at intermediate length scales. This insight allows better understanding of the wrinkling patterns seen in such systems, with which we explain
pattern breaking into domains, the properties of domain walls and wrinkle undulation. We compare our predictions with numerical simulations and experimental
observations.
11:39AM B16.00003 The free energy of singular sticky-sphere clusters , YOAV KALLUS, Santa Fe Institute,
MIRANDA HOLMES-CERFON, Courant Institute of Mathematical Sciences Many model systems for self-assembly use colloidal particles with an interaction
range much smaller than their diameter. The cluster chemistry of such particles can be studied in a universal approach, independent of the particular interaction
potential shape, by use of the sticky sphere limit. Rigid clusterscontact arrangements such that no nonrigid motion is available without breaking at least one
contacttake the place of energy minima, with energy determined by the number of contacts. The relative stability of rigid clusters with the same number of
contacts is determined by entropic contributions, such as the vibration entropy. The harmonic approximation gives the leading asymptotic term in the vibration
entropy if the cluster has no zero-frequency modes, but diverges otherwise. We derive the leading asymptotic term for singular clusters. We use our result to
characterize the free-energy landscape of a system of sticky spheres by calculating the free energy of rigid clusters of up to N = 19 particles, which have been
previously enumerated.
11:51AM B16.00004 Effective medium model for a granular monolayer on an elastic substrate1
, ALEXEI MAZNEV, Department of Chemistry, Massachusetts Institute of Technology Effective medium models have been shown to work well in describing
experimental observations of the interaction of surface Rayleigh waves with contact vibrations of a monolayer of microspheres (see e.g. Boechler et al., Phys.
Rev. Lett. 111, 036103 (2013)) . However, these models contain intrinsic conceptual problems: for example, the local displacement of the substrate at the
contact point is equated to the effective medium average value of the surface displacement. I will present a rigorous derivation of the effective medium model
for a random arrangement of mass-spring oscillators on an elastic half-space using elastodynamic surface Greens function formalism. We will see that the model
equating the local surface displacement to the effective medium displacement is indeed valid if the spring constant of the oscillators is modified to include the
stiffness of the contact calculated in the quasistatic approximation. In the case of contact vibrations of microspheres, this means using the spring constant
calculated using the Hertzian contact model. Thus the results obtained in the prior work were correct despite the apparent inconsistencies in the model. The
presented analysis will provide a solid foundation for effective medium models used to describe dynamics of microparticle arrays adhered to a solid substrate.
1 This work was supported by the U. S. Army Research Office through the Institute for Soldier Nanotechnologies under grant W911NF-13-D-0001.
12:03PM B16.00005 Dynamic Phases, Clustering, and Lane Formation for Driven Disk Sys-
tems in the Presence of Quenched Disorder , YANG YANG, DANIELLE MCDERMOTT, Wabash College, CYNTHIA J. OLSON
REICHHARDT, CHARLES REICHHARDT, Los Alamos National Laboratory We numerically examine the dynamic phases and pattern formation of 2D
monodisperse repulsive disks driven over random quenched disorder. We show that there is a series of distinct dynamic regimes as a function of increasing drive,
including a clogged or pile-up phase near depinning, a homogeneous disordered flow state, and a dynamically phase separated regime consisting of high density
crystalline regions surrounded by a low density of disordered disks. At the highest drives the disks arrange into 1D moving lanes. The phase separated regime
has parallels with phase separation observed in active matter systems, and arises in the disk system due to the combination of nonequilibrium fluctuations and
density dependent mobility. We discuss how this system exhibits pronounced differences from previous studies of driven particles moving over random substrates
where the particles, such as superconducting vortices or electron crystals, have longer range repulsive interactions, and where dynamical phase separation and
strong one-dimensional moving chain effects are not observed. The system we consider could be realized experimentally using sterically interacting colloids
driven over random pinning arrays or quasi-two-dimensional granular matter flowing over rough landscapes.
12:15PM B16.00006 Redundancy: a Bridge Between Rigidity and Connectivity Percolation

Models1 , VARDA F. HAGH, Arizona State University, M. F. THORPE, Arizona State University, University of Oxford We employ the concept of
redundancy in networks - stress in rigidity and loops in connectivity- to perform a one on one comparison between the two models. In the case of rigidity
percolation on a generic spring network, redundant bonds are those that cause an internal stress in the system and introduce finite forces that characterize
over-constrained regions. In connectivity percolation, bonds that cause a loop are redundant and all the bonds that are part of a loop are equivalent to
over-constrained bonds in rigidity percolation. To illustrate this we start with a network in 2D and use numerical tools such as Pebble Game algorithm to study
the behavior of over-constrained regions near rigidity transition in hierarchical networks and lattices. We then connect all the sites to a ghost site which makes
every bond inside a loop become rigidly over-constrained. This allows us to use our numerical tools to look into the behavior of loops in the same networks.
1 NSF grant DMS 1564468

12:27PM B16.00007 Rigid clusters in frictional particle packings , KUANG LIU, Syracuse University, JONATHAN
KOLLMER, North Carolina State University, JAMES PUCKETT, Gettysburg College, KAREN DANIELS, North Carolina State University, SILKE HENKES,
University of Aberdeen, J.M. SCHWARZ, Syracuse University We recently developed an algorithm to identify rigid clusters in frictional particle packings.
The algorithm was applied to numerically generated frictional particle packings and the rigid cluster identification revealed the existence of a broad-tailed rigid
cluster size distribution near the onset of frictional jamming, suggesting a continuous transition in the formation of rigid clusters.1 We, therefore, look for other
signatures of criticality in frictional particle packings in two ways. First, we numerically study rigidity percolation with friction on a honeycomb lattice with
randomly added next nearest neighbor bonds. We find a second order transition, suggesting a fractal spanning rigid cluster, and numerically determine related
exponents and universal scaling functions. Second, we implement our rigid cluster decomposition on experimentally obtained frictional jammed packings to test
for signatures of criticality under realistic conditions.
1 Silke Henkes, David A. Quint, Yaouen Fily, J.M. Schwarz, Phy. Rev. Lett. 116, 028301 (2016)
12:39PM B16.00008 Percolation transition in the packing of bidispersed particles on curved

surfaces1 , ANDREW MASCIOLI, CHRISTOPHER BURKE, TIMOTHY ATHERTON, Tufts Univ We study packings of bidispersed spherical particles
on a spherical surface. The presence of curvature necessitates defects even for monodispersed particles; bidispersity either leads to a more disordered packing for
nearly equal radii, or a higher fill fraction when the smaller particles are accomodated in the interstices of the larger spheres. Variation in the packing fraction is
explained by a percolation transition, as chains of defects or scars previously discovered in the monodispersed case grow and eventually disconnect the neighbor
graph.
1 The authors thank the Research Corporation for Science Advancement for funding through a Cottrell Award.
12:51PM B16.00009 Punctuating Instability of a 2D Dusty Plasma Colloidal Crystal , GURAM

GOGIA, JUSTIN BURTON, Department of Physics, Emory University When placed in a weakly-ionized RF plasma, colloidal microparticles can be trapped
in the narrow Debye sheath region above a capacitively-coupled electrode. Known as a dusty plasma, the particles become negatively charged, leading to the
formation of large, 2D crystalline monolayers. At low pressures the particles can experience vertical oscillations due to plasma density fluctuations in the sheath.
As a result of these fluctuations, we have found that at low pressures and low bias voltage, the colloidal crystal experiences temporally reoccurring instabilities.
Such punctuating instabilities are caused by the redistribution of kinetic energy from vertical vibrations to horizontal motion, essentially melting the crystal
into a gas-like state. After the incipient instability, without changing any external parameters, the system loses kinetic energy to damping with the surrounding
gas, then eventually recrystallizes and remains stable until next punctuating instability. The period of the instability ranges from seconds to minutes depending
on the system parameters, and can vary significantly within a given system. Using simple simulations of 2D crystals driven by a vertical Langevian forcing, we
are able to capture the salient features of the punctuating instability.
1:03PM B16.00010 Bifurcation at the origin of shear band formation in a granular material ,
AXELLE AMON, THAI BINH NGUYEN, JEROME CRASSOUS, SEAN MCNAMARA, Universit Rennes 1 The spontaneous localization of the deformation
in a granular material is a long-standing problem. The incidences of this phenomenon are numerous from soil stability in civil engineering to fault formation in
geophysics. Numerous works have been devoted to this problem, which is still nevertheless largely open. We present an experimental study of the shear band
formation in a dry granular sample submitted to a biaxial test. We measure the spatial repartition of the deformation in a plane-strain configuration using an
interferometric method based on multiple scattering. We quantify objectively the degree of localization in the experimental strain maps and the anisotropy of
this field. We show that a bifurcation takes place but without the sudden formation of a slip plane. On the contrary, after the bifurcation, plasticity is still
widely distributed in the sample. Still a breaking of symmetry has occurred: the spatial repartition of the deformation is not isotropic anymore but displays a
large-scale orientation. After the bifurcation, we observe a progressive concentration of the strain field which evolves as the loading proceed from a wide diffuse
band to a narrow stationary one.
1:15PM B16.00011 Investigating strain softening and hardening in soft amorphous solids , MEHDI
BOUZID, EMANUELA DEL GADO, Georgetown University, Department of Physics Disordered elastic solids of soft condensed matter like proteins, colloids
or polymers are ubiquitous in nature and important for modern technologies. They belong to the class of amorphous systems and can form even at very low
solid volume fraction via aggregation into a variety of complex and often poorly connected networks.The ability to explain and tune their mechanical properties
in terms of their microscopic structure remains a challenge. We use molecular dynamics simulations of a model system to investigate the emergence of the
non-linear behavior. Under shear deformations the system exhibits strong localization of tensile stresses that may be released through the breaking of bonds.
We show how the interplay between structural connectivity and local internal stresses controls the mechanical response, leading to a strain softening and/or
hardening. Our findings help rationalize various experimental findings.
1:27PM B16.00012 Particle Rearrangements in Fluctuating Disordered Solids1 , QIKAI WU, Yale
University, THIBAULT BERTRAND, Laboratoire Jean Perrin, Universit Pierre et Marie Curie , COREY OHERN, Yale University, MARK SHATTUCK , City
College of the City University of New York We numerically study the evolution of interparticle contact networks in packings of frictionless bidisperse disks that
interact via purely repulsive contact forces as a function of increasing temperature. We start with mechanically stable packings at zero temperature generated
using an isotropic compression protocol. After each small increase in temperature, we run constant energy simulations for a given amount of time. At each
temperature, we measure the average and variance in the particle positions as a function of time to identify particle rearrangements. In addition, we rapidly
re-quench configurations from the constant energy simulations to zero temperature to determine when the system switches from one mechanically stable packing
to another. From these simulations, we will better understand the organization and structure of mechanically stable disk packings in configuration space.
1:39PM B16.00013 Universal signatures of plasticity in disordered solids1 , ROBERT IVANCIC, University of
Pennsylvania, EKIN CUBUK, Stanford University, SAMUEL SCHOENHOLZ , Google, DANIEL STRICKLAND, University of Pennsylvania, DANIEL GIANOLA,
University of California, Santa Barbara, ANDREA LIU, University of Pennsylvania We present aggregated data from the UPenn MRSEC IRG on the Mechanics
of Disordered Packings, obtained from experiments and simulations of disordered solids ranging from metallic glasses to granular packings. This data exhibits a
remarkable commonality in the size of rearrangements at strains near or below the yield strain in systems spanning over 7 decades in particle size. Additionally,
we find commonality in the magnitude of the macroscopic yield strain of disordered materials in systems spanning over 13 orders of magnitude in the Youngs
modulus. To understand these commonalities, we use amachine learning approach to calculate a microscopic structural quantity, softness, which correlates
strongly with rearrangements. We find that there isemergent commonality in the spatial extent of softness correlations and in the response of softness to strain,
rationalizing the commonality observed in the rearrangement size and yield strain.
1 Supported by NSF through Penn MRSEC DMR-1120901

1:51PM B16.00014 Reversibility and rearrangements in sheared 2D systems: probing saddle
points in the energy landscape , PETER MORSE, LISA MANNING, Syracuse University, MARTIN VAN HECKE, Leiden University, SVEN
WIJTMANS, Syracuse University, MERLIJN VAN DEEN, Leiden University Under shear, a jammed packing of particles transitions between mechanically
stable states. An open question is whether these transitions are one-to-one with changes to the particle contact network; the answer is important for characterizing
energy barriers to rearrangements and understanding the role that small force distributions play in scaling theories for marginal stability. To answer the question,
we analyze all contact change events in simulations of a sheared 2D disks and find they can be grouped into two types: One type, which we call a network event,
is associated with a smooth change in stress but a discontinuous change in the shear modulus, while the other, called a rearrangement event, is accompanied
by a drop in the stress and significant particle displacements. This suggests that not all contact changes are associated with saddle points, although all saddle
points are accompanied by contact changes. We also examine the eigenvalues of the dynamical matrix, and find that different particle interaction potentials
exhibit different signatures at these events. Finally, at high pressures, we find that network events are reversible under cyclic strain, while rearrangements are
not, although the situation becomes messier at low pressures close to jamming.

Session B17 GSOFT: Liquid Crystals II: Topology and Defects 276 - Linda Hirst, University of California
- Merced
11:15AM B17.00001 Orientation of topological defects in 2D nematic liquid crystals1 , XINGZHOU

TANG, JONATHAN SELINGER, Kent State Univ - Kent Topological defects are an essential part of the structure and dynamics of all liquid crystals, and
they are particularly important in experiments and simulations on active liquid crystals. In a recent paper [1], Vromans and Giomi pointed out that topological
defects are not point-like objects but actually have orientational properties, which strongly affect the motion and energetics of the defects. That paper developed
a mathematical formalism which describes the orientational properties as vectors. Here, we agree with the basic concept of defect orientation, but we disagree
with the mathematical formalism of vectors, because it depends on an arbitrary choice of coordinate system. Instead, we represent the defect orientation by a
tensor, with a rank that depends on the topological charge: rank 1 for a charge of +1/2, rank 3 for a charge of -1/2. Using this tensor formalism, we calculate
the orientation-dependent interaction between defects, and we present numerical simulations of defect motion. [1] A. J. Vromans and L. Giomi, Soft Matter
12, 6490 (2016).
1 Supported by NSF Grant No. DMR-1409658.
11:27AM B17.00002 The static and dynamic behaviors of the topological defects in a nematic
liquid crystal reveal its material characteristics , RUI ZHANG, TAKUYA YANAGIMACHI, NITIN KUMAR, MARGARET GARDEL,
PAUL NEALEY, JUAN DE PABLO, University of Chicago Topological defects in nematic liquid crystals (LCs) play a key role in phase transitions, domain
growth, and morphology evolution. Their ability to absorb impurities offers promise for design of self-assembled, hierarchical materials. Past work has primarily
studied defects in thermotropic LCs. In this work, we focus on lyotropic chromonic LCs and biopolymer LCs, and investigate how the static and dynamic
properties of topological defects depend on the LCs material characteristics. Specifically, we rely on a Landau-de Gennes free energy model that accounts for
variable material constants and back-flow effects, and adopt a hybrid lattice Boltzmann simulation method. We first show that the fine structure of half-charge
defects is a function of the ratio of splay and bend constants. This morphological information is in turn used to infer the elasticity of an in vitro, actin-based LC
suspension. We then examine the annihilation process of a defect pair of opposite topological charge. We find that the ratio of the two defect velocities is an
outcome of the interplay between the LCs elastic moduli, its viscosities, and the organization of the defects. Our calculations predict a strong post-annihilation
transverse flow that is further confirmed by our experiments with non-equilibrium LCs. An analysis of the asymptotic behavior of the elastic moduli allows us to
elucidate the material at phase transitions. Our modelling provides a general, unified framework within which a wide class of LC materials can be understood.
11:39AM B17.00003 Topological defects and shapes of triatic liquid crystal vesicles1 , FRANCESCO
SERAFIN, OKSANA MANYUHINA, Syracuse Univ, MARK BOWICK, KITP Is shape the manifestation of function, or does shape determine function? Since
the time of Aristotle, the study of shape has proven to be a fruitful way to understand the behavior of physical systems, from atomic to biological systems
scales. Two dimensional soft membranes are a perfect setting to understand the emergence of shape. An interesting possibility is to control and design new
self-assemblable supramolecular shapes by coating the surface of soft closed vesicles with liquid crystals (LC) of various symmetries. The microscopic geometry
of the liquid crystal molecules, in particular the structure of topological defects, when combined with the topology of the vesicles surface, ultimately determines
the vesicles shape. Recent work has shown that the minimal energy shapes of smectic and nematic vesicles are faceted polyhedra. A very soft smectic vesicle
develops sharp creases and forms a faceted tetrahedron. When the coating LC has the symmetries of the square, the vesicle forms a cube. In this work we
extend these results to a 3-fold symmetric LC, proving that the vesicles ground state is an octahedron. This gives a systematic way of predicting vesicles
shapes as we change the liquid crystals symmetry.
1 Soft Matter Program of Syracuse University
11:51AM B17.00004 Near-field interaction of colloid near wavy walls1 , YIMIN LUO, University of Pennsylvania,
FRANCESCA SERRA, Johns Hopkins University, DENISE WONG, EDWARD STEAGER, KATHLEEN STEBE, University of Pennsylvania Anisotropic media
can be used to manipulate colloids, in tandem with carefully designed boundary conditions. For example, in bulk nematic liquid crystal, a wall with homeotropic
anchoring repels a colloid with the same anchoring; yet by changing the surface topography from planar to concave, one can turn repulsion into attraction. We
explore the behaviors of micro-particles with associated topological defects (hedgehogs or Saturn rings) near wavy walls. The walls locally excite disturbance,
which decays into bulk. The range of influence is related to the curvature. The distortion can be used to position particles, either directly on the structure or at
a distance away, based on the splay-matching rules. When distortion becomes stronger through the deepening of the well, the splay field created by the wall
can prompt transformation from a Saturn ring to a hedgehog. We combine wells of different wavelength and depth to direct colloid movement. We apply a
magnetic field to reset the initial position of ferromagnetic colloids and subsequently release them to probe the elastic energy landscape. Our platform enables
manipulation, particle selection, and a detailed study of defect structure under the influence of curvature.
1 Army Research Office

12:03PM B17.00005 The role of disclinations on the organization and conductivity in liquid
crystal nanocomposites1 , LUZ J MARTINEZ-MIRANDA, University of Maryland, College Park, MD, USA, P. ROMERO-HASLER, A. MENESES-
FRANCO, E A SOTO-BUSTAMANTE, Universidad de Chile, Santiago, Chile The structure of TiO2 nanoparticles in a liquid crystal nanocomposite was
found to be an oblique structure due to the alignment of the TiO2 with respect to the liquid crystals. This order is anisotropic due to the ordering of the liquid
crystals. The particles are highly localized in the nanocomposite, which has consequences in the electrical percolation. We want to obtain an understanding of
how the nanoparticles organize in this highly localized fashion. The nanoparticles and the liquid crystals phase separate, with the nanoparticles accumulating
in the defects exhibited by the liquid crystal even after being sonicated initially. The liquid crystal is polymerized by the process of electropolymerization that
takes place in the isotropic phase of the monomers. The nanoparticles are free to move away from the defects where they phase separate since the defects
disappear in the isotropic. We believe the polymerization imposes a limitation in the movement of the nanoparticles. The combination of the accumulation in
the disclinations, the polymerization in the isotropic and the formation of the liquid crystal unit side chains can affect the conductivity of the nanocomposite.
1 NSF-OISE-1157589; Fondecyt Project 1130187; CONICYT scholarships 21130413 and 21090713
12:15PM B17.00006 Molecular engineering of colloidal liquid crystals using DNA origami ,
MAHSA SIAVASHPOURI, Brandeis Univ, CHRISTIAN WACHAUF, Technische Universitat Munchen, MARK ZAKHARY, Brandeis Univ, FLORIAN PRAETO-
RIUS, HENDRIK DIETZ, Technische Universitat Munchen, ZVONIMIR DOGIC, Brandeis Univ Understanding the microscopic origin of cholesteric phase
remains a foundational, yet unresolved problem in the field of liquid crystals. Lack of experimental model system that allows for the systematic control of
the microscopic chiral structure makes it difficult to investigate this problem for several years. Here, using DNA origami technology, we systematically vary
the chirality of the colloidal particles with molecular precision and establish a quantitative relationship between the microscopic structure of particles and the
macroscopic cholesteric pitch. Our study presents a new methodology for predicting bulk behavior of diverse phases based on the microscopic architectures of
the constituent molecules.
12:27PM B17.00007 Ordered Nematic Colloidal Dispersions of Anisotropic Nanoparticles. ,

IVAN SMALYUKH, QINGKUN LIU, HARIDAS MUNDOOR, Univ of Colorado - Boulder A promising approach of designing mesostructured composite
materials with novel physical behavior is based on combining unique optical and electronic properties of solid nanoparticles with long-range ordering and facile
switching of soft matter. We practically realize molecular-colloidal organic-inorganic composites formed via multi-scale self-assembly in dispersions of anisotropic
inorganic nanoparticles in liquid crystals. Using charged anisotropic rod-like and platelet-shaped nanoparticles, we demonstrate self-assembly of triclinic colloidal
crystals and biaxial colloidal fluids with low-symmetry ordering. We show that these unexpected forms of self-assembly emerge from the competing elastic and
electrostatic interactions in the nematic host. We characterize the facile response of these colloidal dispersions to external fields and discuss their potential
technological uses.
12:39PM B17.00008 Tuning the synergistic functionality of semiconducting and magnetic

nanoparticle co-assemblies1 , MARK BARTOLO, Univ of California - Merced, RANDY ESPINOZA, California State University - Fresno,
JUSSI AMARAL, SAYANTANI GHOSH, Univ of California - Merced A much sought after goal of nano-synthesis is the ability to create artificial materials
from self-assembled nano-constituents that would exhibit multifunctionality and in situ responsiveness to external stimuli. We are investigating the ensemble
behavior of Fe3 O4 magnetic nanoparticles (MNPs) and CdeSe/ZnS quantum dots (QDs) when dispersed in electro-optically active liquid crystalline (LC) ma-
trix. Prior research has demonstrated an enhancement in the QD emission with a small, applied magnetic field, a result of synergistic interactions between the
nanoparticles. Here, we have expanded the phase space by varying the sizes and relative proportions of QDs and MNPs in the assemblies. Our goal is to identify
the limits of sensitivity of the enhanced brightening effect as a function of concentration of MNPs.. Using scanning confocal photoluminescence microscopy, we
observe that 20 nm MNPs co-assembled with 6 nm QDs exhibit the brightening effect at very dilute limit of 1:100 for MNP:QD, while decreasing MNP sizes
require higher proportion of the latter. This could be a potential platform for developing high sensitivity, small footprint, and low power magnetic field detectors.
1 Thisresearch was supported by National Aeronautics and Space administration (NASA) grant no: NNX15AQ01A and by National Science Foundation
grant no. DMR-1056860
12:51PM B17.00009 Dielectric Anistropy, Elastic Constants, and Threshold Voltage Measure-
ments of Gold-nanoparticle Colloids in Nematic 5CB1 , ANGELO VISCO, JON FOUST, JOSEPH BELOBRADICH, RIZWAN
MAHMOOD, DONALD ZAPIEN, Slippery Rock Univ We have explored electro-optical and thermal properties of gold nanoparticles (GNPs) colloids in 4-
cyano- 4-pentylbiphenyl (5CB) liquid crystals (LCs). GNPs do not readily disperse in a LC host and, so, have been treated with either, 1-Hexane-thiol,
1-Dodecane-thiol, or 1-Octadecyl-thiol. This treatment suppresses the aggregation of GNPs within the 5CB host to a threshold of approximately 0.7% GNP by
weight. Our measurements on dodecanethiol and hexanethiol treated GNPs showed an unusual, steep trough in the dielectric anisotropy and elastic constants
at a critical concentration of 0.0862 wt. % GNPs in 5CB. Due to the order parameter, we have observed a peak in the transition temperature at the same
critical concentration. Above the critical concentration the transition temperatures, dielectric anisotropy, and elastic constants level off to within experimental
uncertainty. Measurements of dodecanethiol treated GNPs in 5CB reveal distinctions in the rate of change in dielectric anisotropy as compared to hexanethiol
treated GNPs in 5CB. This effect is possibly due to the increased carbon concentration in dodeccanethiol compared to hexanethiol. Attempts to mix the Smectic
A (SmA), 8CB liquid crystal using our hexanethiol and dodecanethiol GNPs were unsuccessful for particle sizes of 100nm and 28nm. We suspect that this is
due to an insufficient length of the carbon-chain and U.V. spectroscopy measurements may prove useful in characterizing the resulting aggregation. We hope
the system will be helpful in modifying the properties of mesophases that may ultimately results in developing new electro-optical devices.
1 Acknowledgements: The funding for the project was provided by Slippery Rock University (2015-2016).
1:03PM B17.00010 Liquid Crystal Mediated Nano-assembled Gold Micro-shells1 , MAKIKO QUINT,
SOM SARANG, University of California Merced, DAVID QUINT, KERWYN HUANG, Stanford University, AJAY GOPINATHAN, LINDA HIRST, SAYANTANI
GHOSH, University of California Merced We have created 3D nano-assenbled micro-shell by using thermotropic liquid crystal (LC), 4-Cyano-4-pentylbiphenyl
(5CB), doped with mesogen-functionalized gold nanoparticles (AuNPs). The assembly process is driven by the isotropic-nematic phase transition dynamics. We
uniformly disperse the functionalized AuNPs into isotropic liquid crystal matrix and the mixture is cooled from the isotropic to the nematic phase. During the
phase transition, the separation of LC-AuNP rich isotropic and ordered 5CB rich domains cause the functionalized AuNPs to move into the shrinking isotropic
regions. The mesogenic ligands are locally crystalized during this process, which leads to the formation of a spherical shell with a densely packed wall of AuNPs.
These micro-shells are capable of encapsulating fluorescence dye without visible leakages for several months. Additionally, they demonstrate strong localized
surface plasmon resonance, which leads to localized heating on optical excitation. This photothermal effect disrupts the structure, releasing contents within
seconds. Our results exhibiting the capture and optically regulated release of encapsulated substances is a novel platform that combines drug-delivery and
photothermal therapy in one versatile and multifunctional unit.
1 This work is supported by the NSF grants no. DMR-1056860, ECC-1227034, and a University of California Merced Faculty Mentor Fellowship.
1:15PM B17.00011 Blue-Phases on Nano-Patterned Surfaces1 , JOSE MARTINEZ-GONZALEZ, XIAO LI,
MONIROSADAT SADATI, YE ZHOU, RUI ZHANG, PAUL NEALEY, JUAN DE PABLO, Univ of Chicago Blue-phases are states of matter with liquid
properties and cubic crystalline structures of topological defects. Usually, a sample of this complex fluid consists of randomly oriented polycrystalline domains;
this deteriorates the electro-optical properties of the material and places limits to its potential applications. In this work a theoretical analysis of channel-confined
blue-phases was used to identify the preferred local molecular orientation at different crystallographic planes. This led to different template designs for surface
patterning that were used to direct the lattice orientation of blue-phases with respect to the channel surface. Our theoretical predictions were confirmed trough
experiments with nano-patterns accurately produced on chemical surfaces. This provides a new methodology to produce monocrystalline blue-phase domains
as large as the patterned area with a desired lattice orientation. Our findings open the possibility to fully exploit the crystalline features of blue phases, which
are useful for the design of a new generation of biological sensors, photonics materials and liquid crystal displays.
1 Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.
1:27PM B17.00012 Stabilizing Monodomain in Blue Phase Liquid Crystal by Chemically Pat-
terned Surfaces. , XIAO LI, JOSE A. MARTINEZ-GONZALEZ, MONIROSADAT SADATI, YE ZHOU, JUAN J. DE PABLO, PAUL F. NEALEY,
University of Chicago Topological defects in blue-phases liquid crystals (LCs) can be self-assembled into three-dimensional cubic crystalline structures, repre-
senting unique ordered states of matter among the other LCs. Stabilization of blue phases by trapping nanoparticles or polymerization right on the disclination
lines and new mesogens synthesis are now serving as the major strategies for developing fast response optoelectronics. Polycrystalline, platelet and multi-domain
topological defects of blue-phase LCs are difficult to overcame with current methods. We developed a chemically patterned surface that allows blue-phase LCs
to be directed self-assembled upon the alternative planar/homeotropic (P/H) stripe pattern surface and into the uniform monodomain structure. The resulting
blue-phases are single crystal, are oriented and guided with the underlying substrate and can be created over arbitrarily large areas. The single crystal blue-phase
domain is determined by the period and the ration of P/H of the lithographically defined surface pattern rather than by the inherent limitations of the blue-phase
material. Our results illustrate how directed self-assembly strategies by 2D chemically patterned surface allow for 3D disclination lines organization in existing
manufacturing.
1:39PM B17.00013 Resonant soft X-ray scattering study of twist bend nematic, cholesteric
and blue phases.1 , MIROSLAW SLAMONCZYK, Berkeley Lab, Kent State University, EWA GRECKA, University of Warsaw, Poland, NATASA
VAUPOTIC, University of Maribor, Jozef Stefan Institute, Slovenia, DAMIAN POCIECHA, University of Warsaw, Poland, JIM GLEESOM, ANTAL JAKLI, .,
SAM SPRUNT, Kent State universeity, CHENG WANG, ALEXANDER HEXEMER, ., CHENHUI ZHU, Berkeley Lab We have demonstrated that, when
operated at carbon K-edge, the linearly polarized soft X-rays can enable bond orientation sensitivity, which can be utilized to probe the otherwise forbidden
peak from the helices of twist bend nematic [2] and helical nanofilament phase [1]. Here we show that the same principle can be used to probe blue phase and
chiral nematic phase. Furthermore, we discuss the relationship between the incoming linearly polarized X-rays, and the anisotropy in the scattering pattern. [1]
C. Zhu, et al. Nano. Lett. 15, 3420 (2015). [2]. C. Zhu, et al. Phys. Rev. Lett., 116, 147803 (2016).
1 Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02- 05CH11231
1:51PM B17.00014 Discussion on optical response of liquid-crystal BPIII driven by an inclined

electric field.1 , HUI-YU CHEN, YEN-WEN WANG, National Chung Hsing University Three blue phases exist between the chiral nematic and the
liquid phase. Compared with the electro-optical properties of BPI and BPII, BPIII is a fast response photonic device with no residual birefringence, and less
hysteresis effect when an in-plane electric field is applied. However, the in-the-plane field is not uniform and then the electro-optical properties is more complicate
than that we can image. This is a key point for further application of BP. In this paper, a grating-like vertical electric field is used to induce the two different
optical phenomena of BPIII. As the electric field is turned on, the light transmittance rapidly increases to a stable value (<0.5 ms, Kerr effect). If the applied
voltage is a dc, the transmittance will remind in this stable value. However, when the applied voltage is ac, the transmittance will oscillate with the frequency.
The change in transmittance will be obvious in a low frequency. From our observation, we have known that the oscillation of the transmittance is not caused
by the ion effect. It is induced by reorientation of the induced optical axis (flexoeletric effect). Thus, we can control the applied frequency and the amplitude
to modulate the contribution of Kerr effect and flexoelectric effect.
1 MOST 105-2112-M-005-010
2:03PM B17.00015 Compatibility conditions for director fields in flat and curved 2D geometries
, EFI EFRATI, IDAN NIV, Weizmann Institute of Science Many biological and man made structures form geometrically frustrated assemblies where
their constituents possess two or more mutually contradicting geometric tendencies. For example, banana shaped (bent-core) liquid crystals favor equally
spaced director field lines that are also uniformly curved. Mathematically this leads to a locally preferred director field of vanishing splay and constant bend,
correspondingly. One can easily show that these two tendencies cannot be simultaneously achieved in the plane. In this work we present a method for determining
whether two prescribed bend and splay fields are compatible with a planar director field, and provide a direct formula for its reconstruction depending only on
these fields and their derivatives when they are compatible. We generalize these methods for curved geometry, and explore how the geometric frustration is
resolved in the specific case of bent core liquid crystals in the plane.

Session B18 DPOLY: Polymer Glasses: Formation, Aging, and Nonlinear Response 277 - Laura
Gray, Princeton University
11:15AM B18.00001 Insights into Polymer Normal Mode Dynamics During Glass formation
from Efficient In-Equilibrium Molecular Dynamics Simulation1 , JUI-HSIANG HUNG, TARAK PATRA, JAYACHAN-
DRA HARI MANGARALA, DAVID SIMMONS, The University of Akron The Rouse model of chain dynamics is the foundational model for the normal mode
dy-namics of unentangled polymer melts. A central prediction of this model is that the tem-perature dependence of a chains normal mode relaxation time
is coupled to the tempera-ture dependence of its segmental relaxation time. However, studies of polymers near their glass transition temperature Tg have
sometimes observed a failure of this coupling. Most commonly, end-to-end dynamics and viscosity are observed to exhibit a weaker tempera-ture dependence
than segmental dynamics in this temperature range, signaling a break-down in time-temperature superposition. Here we describe long-time molecular dynamics
simulations of chain normal mode dynamics in the supercooled regime. Results indicate that a decoupling of chain normal modes leads to an incipient crisis
at which whole chain relaxation is extrapolated to occur more rapidly than segmental relaxation at tempera-tures below Tg. We compare this behavior to the
predictions of several established models of glass formation in order to elucidate its physical origins.
1 This work was made possible by generous support from the W. M. Keck Foundation.
11:27AM B18.00002 Comparative molecular simulation study of low and high density polymer
glasses: A competition between attractive and repulsive interactions1 , JALIM SINGH, PRASANTH JOSE, Indian
Institute of Technology Mandi Results of molecular dynamics simulations of a system of Kremer and Grest linear polymer melts are presented at moderate
and high number density. A detailed study of molecular pair distribution function shows that potential of mean force between the molecules has form of
Gaussian with an attractive tail at number density = 0.85 (in Lennard-Jones units), which is due to the dominating attractive interactions from temperature
T = 0.7. This system shows gelation assisted glass transition, which is interpreted from peaks of molecular structure factor at small wave-numbers. At low
temperature, this system phase separate to form dense domains whose local density is high; these domains show many dynamical features of glass transition in
monomer and molecular level of relaxation indicating glass transition is assisted by gelation in this system. In the same system, at = 1.0, repulsive interactions
dominate, structure does not change even at low temperatures; the system exhibits dynamic heterogeneity and known to undergo glass transition. In this work,
we compare and contrast the structure and dynamics of the system near its glass transition. Also, we computed correlation length of systems from the peak
value of four-point structural dynamic susceptibility.
1 HPC facility at IIT Mandi
11:39AM B18.00003 liquid-solid transitions in a bridging system with short-ranged attractive

interparticle potential1 , GUANGCUI YUAN, National Institute of Standards and Technology, JUNHUA LUO, Institute of Chemistry, Chinese
Academy of Sciences, CHUANZHUANG ZHAO, Ningbo University, CHARLES C. HAN, Shenzhen University we approach to the liquid-solid transitions
problem from a very fundamental pointbuild a model system with simple and tunable inter-particle potential, then investigate the effect of the inter-particle
potential (mainly the attractive part) on the transitions, which includes gelation at low packing density and glass formation at high packing density. A peculiar
way to control inter-particle attraction by using mixed suspensions of large hard colloid and adsorptive small soft microgel will be introduced, in which the
small particle can serve as a bridge to connect neighbouring large particles thus to introduce the bridging attraction. We determined the positions of the
state-transition boundaries and describe the characters of these transitions, from structural, dynamical, and thermodynamic point of views. Our results indicate
that the attraction force between the added small polymers and the large particles (or the origin of effective inter-particle potentials, or maybe the very details
of attractive potentials) have a fundamental impact on the mechanism of liquid-solid transition. Under this direction, we will give our interpretation on the glass
transition of structural materials.
1 This work is supported by the Chinese National Science Foundation (Project 21474121)
11:51AM B18.00004 String-like Collective Motion in the - and - Relaxation of a Coarse-

Grained Polymer Melt. , JACK DOUGLAS, BEATRIZ BETANCOURT, Materials Science and Engineering Division, National Institute of
Standards and Technology, Gaithersburg, MD 20899, FRANCIS STARR, Department of Physics, Wesleyan University, Middletown, CT 06459 The relaxation
of glass-forming liquids occurs as a two-stage process- a -relaxation process having a relaxation time on the order of ps, followed by an -relaxation process
having a relaxation time that ranges from ps to min as the fluid is cooled towards its glass transition temperature. Of course, the dramatic change of with
temperature garners the most attention because the impressive changes in and direct relevance of these changes to applications of glassy materials, but
there has also been much interest in -relaxation observed in neutron and other high frequency measurement methods. We investigate a model glass-forming
polymer melt and establish that collective motion has a large influence on relaxation in both the - and -relaxation regimes where in both regimes the collective
motion takes the form string-like exchange motion of the polymer segments. The temperature dependence of the average string length is inverted in the -
and -relaxation regimes where we see a progressive suppression of collective motion upon cooling in the -relaxation regime leads to a corresponding increase
in the scale of collective motion in the relaxation regime. We are able to model the string formation in both regimes in terms of equilibrium polymerization
models.
12:03PM B18.00005 Why many polymers are so fragile: a new perspective , VLADIMIR NOVIKOV, Univ.
of Tennessee Knoxville, CECILE DALLE FERRIER, Laboratoire Leon Brillouin, ALEXANDER KISLIUK, ORNL, LIANG HONG, Shanghai Jiao Tong University,
GIOVANNI CARINI JR, UOS di Messina, GIUSEPPE CARINI, GIOVANNA DANGELO, Universita di Messina, CHRISTIANE ALBA-SIMIONESCO, Laboratoire
Leon Brillouin, ALEXEI SOKOLOV, Univ. of Tennessee Knoxville and ORNL Many polymers exhibit much higher fragility than liquids of small molecules.
Its mechanism remains a puzzle. We analyzed correlation of many properties of polystyrene to its fragility for samples with various molecular weights (MW).
We demonstrate that these correlations work for short chains, but fail with increase in MW. Fragility of the viscosity that is determined by chain relaxation
follows the correlations at all molecular weights. These results suggest that the molecular level relaxation follows the behavior usual for small molecules even
in polymers, while segmental relaxation has unusually high fragility. We speculate that many polymers cannot reach an ergodic state on the time scale of
segmental dynamics due to chain connectivity and rigidity. This leads to decrease in accessible configurational entropy upon cooling and results in higher fragility
of segmental relaxation. This scenario provides a new insight in polymer dynamics: the role of ergodicity time and length scale. [1] C. Dalle Ferrier, et al, J.
Chem. Phys. 145, 154901 (2016).
12:15PM B18.00006 How Free Volume Controls Polymer Segmental Relaxation Times1 , RONALD
WHITE, JANE LIPSON, Dartmouth College In this talk we calculate the free volume in polymer melts and map out the underlying connection with
temperature- and pressure- dependent segmental relaxation times. Free volume has had a long and controversial history in the polymer physics community.
Historical free volume models have failed in explaining pressure-dependent dynamics. A problem with some of these models has been that they assumed an
a priori connection between dynamics and free volume. We do not make this assumption. Instead we use our locally correlated lattice (LCL) model equation
of state to determine free volume in polymer melts first, and then, we look for correlations with the experimentally measured dynamics data. In our discussion
we will propose predictive relationships for dynamics wherein free volume plays an important role.
1 work supported by NSF-DMR
12:27PM B18.00007 Evidence for a universal localization transition underlying the glass
transition1 , DAVID SIMMONS, JUI-HSIANG HUNG, TARAK PATRA, VENKATESH MEENAKSHISUNDARAM, JAYACHANDRA HARI MANGALARA,
The University of Akron The glass transition is a ubiquitous pathway to the development of solid-like character, occurring in materials ranging from polymers
to metals. Despite its technological and fundamental importance across diverse materials, the underlying nature of the glass transition remains a durable open
question. Here we describe results from high-throughput simulations of the glass transition in metals, polymers, small organic molecules, and organics, indicating
that a universal particle localization transition underlies the dynamic glass transition. We find that a single adjustable parameter is sufficient to describe the
nonuniversal growth in relaxation time resulting from this localization event. These results point to an opportunity to advance the modern understanding of the
glass transition by refocusing attention on the onset of localization rather than the growth in relaxation time as the key experimental observable.
1 Thiswork was made possible by generous support from the W. M. Keck Foundation. This material is based in part on work sup-ported by the National
Science Foundation NSF Career Award grant number DMR1554920.
12:39PM B18.00008 Dynamical heterogeneity of star-polymers , HAMED EMAMY, Wesleyan Univ, ALEXANDROS
CHREMOS, JACK DOUGLAS, National Institute of Standards and Technology, FRANCIS STARR, Wesleyan Univ The formation of a glass is one of the
most vital features of amorphous polymers. While this subject has been exhaustively studied for linear chain polymers, comparatively little is known about
the glass formation of star polymers, one of the most important classes of branched polymers. Using molecular dynamics simulation methods, we study the
dynamical heterogeneity of star-polymers. We characterize the cooperative nature of the dynamic properties melts via the non-Gaussian nature of displacements,
four-point correlations, clusters of highly mobile monomers, and subsets of string-like monomer motion. We contrast the behavior to that of ordinary linear
chains, considering the role of both number of arms and molecular weight. In doing so, we quantify the degree to which the topology of star polymer plays a
role in dynamical heterogeneity.
12:51PM B18.00009 Retarded Local Dynamics of Single Fluorescent Probes in Polymeric Glass
due to Interaction Strengthening1 , HAO ZHANG, JINGFA YANG, JIANG ZHAO, Institute of Chemistry, Chinese Academy of Sciences
The effect of strengthening of interaction between single fluorescent probes and polymer matrix to the probes dynamics is investigated using single molecule
fluorescence defocus microscopy. By introducing multiple hydroxyl groups to the fluorescent probes, which builds up hydrogen bonds between the probe and
polymer matrix, the dynamics is discovered to be retarded. This is evidenced by the lowering of the frequency of the vibrational modes in the power spectra of
the rotation trajectories of individual fluorescent probes, and also by the lowering of population of rotating probes. The results show that by strengthening the
probe-matrix interaction, the local dynamics detected by the probes is equivalent to that detected by a bigger probe, due to the enhanced friction between the
probe and the polymer matrix.
1 the National Basic Research Program of China (2012CB821500)
1:03PM B18.00010 Dynamical heterogeneities, shear banding and internal stress in polymer
melts , ROBIN MASUREL, PIERRE GELINEAU, CNRS UPMC ESPCI ParisTech PSL Res Univ, SABINE CANTOUNET, MINES ParisTech, PSL-Research
University, HLNE MONTES, CNRS UPMC ESPCI ParisTech PSL Res Univ, DIDIER LONG, Laboratoire Polymres et Matriaux Avancs, UMR 5268 CNRS/Solvay,
ALAIN DEQUIDT, Univ Clermont Ferrand, FRANCOIS LEQUEUX, CNRS UPMC ESPCI ParisTech PSL Res Univ As evidenced since about two decades,
amorphous polymers present important dynamical heterogeneities at the scale of a few nanometers close in the vicinity of their glass transition. This means that
they can be represented as a tiling of nanometric domains, each one with a dynamics very different from its neighbors. We show that these heterogeneities that
are known to govern the linear response dynamics, are also responsible for various features of the non-linear mechanical response. For that purpose, we just
assume that each domain follows an Eyring law i.e. its relaxation time depends on the stress it undergoes. We show that this simple idea permits to describe
the formation of shear bands, the narrowing of relaxation times distribution during loading observed experimentally, and the existence of an unrecoverable elastic
energy after unloading. The two last properties are predicted quantitatively without adjustable parameters.
1:15PM B18.00011 Features of Structural Relaxation in Diblock Copolymers , YUNLONG GUO,

MINGCHAO MA, TIANJU XUE, Shanghai Jiao Tong University Time- and temperature-dependent structural relaxation (physical aging) of poly(styrene-b-
methyl methacrylate) (PS-b-PMMA) block copolymers was investigated by calorimetry. Our study reveals the interplay of the relaxation responses of the two
components of the copolymer in an intermediate temperature regime. That is, when the testing temperature is closely below the glass transition temperatures
of PS and PMMA, structural relaxation in these polymer phases takes place concurrently, the corresponding thermogram displays partially superposed dual
endothermic peaks as a feature of physical aging in the diblock copolymers. The aging response for each component is identified from a curve fitting method
and analyzed by the relaxation of enthalpy. Comparing with the homopolymer analogs, the PS and PMMA in diblock copolymers show enhanced aging rate.
1:27PM B18.00012 Aging in Polymer Glasses: A Comparison of Optical and Mechanical

Measurements of Segmental Dynamics1 , JOSH RICCI, TREVOR BENNIN, MARK EDIGER, Univ of Wisconsin, Madison Because
glassy polymer systems are out of equilibrium, their properties gradually evolve with time in a process known as physical aging. Here we have performed
studies of the aging behavior of PMMA at temperatures 10-20 degrees below the glass transition, for aging times of up to 8 hours, using both an optical
probe reorientation experiment and a linear step strain experiment to evaluate the average segmental relaxation time. Consistent with the literature, dynamics
obtained from each method slow with time, showing power law behavior with an aging exponent which varies with temperature, but is on the order of 1. The
relaxation times obtained from the two methods differ by a constant factor of 2. This factor does not vary with temperature in the scope of these experiments,
and is thought to depend upon the size of the probe. The KWW parameter, a measure of the heterogeneity exhibited in the sample response, is constant
across the range of temperatures and aging times investigated, and the values obtained from each technique are equal within error. Unlike mechanical methods,
the optical probe measurements are capable of measuring segmental dynamics in a polymer glass while under active deformation. A key assumption in this
approach is that the results obtained from the probes track with the segmental dynamics of the polymer. The work presented here gives strong evidence that,
in the absence of nonlinear deformation, this assumption holds true in the glassy state.
1 Funding provided by NSF-DMR
1:39PM B18.00013 Determination of the Nonlinearity Parameter in the TNM Model of Struc-
tural Recovery , ROZANA BARI, SINDEE SIMON, Texas Tech University Structural recovery of non-equilibrium glassy materials takes place by
evolution of volume and enthalpy as the glass attempts to reach to equilibrium. Structural recovery is nonlinear, nonexponential, and depends on thermal history
and the process can be described by phenomenological models of structural recovery, such as the Tool-Narayanaswamy-Moynihan (TNM) and the Kovacs-
Aklonis-Hutchinson-Ramos (KAHR) models. The goal of the present work is to analyze methods to determine the nonlinearity parameter x and activation
energy h/R. The methods to determine x includes the inflectional analysis, time-temperature superposition, and two-step temperature jump methods. The
activation energy h/R can also be obtained by the first two methods. The TNM model is used to simulate structural recovery data, which are then used to
test the accuracy of the methods to determine x and h/R, with a particular interest in data obtained after cooling at high rates as can be obtained in the
Flash DSC. The nonlinearity parameter x by the inflectional analysis and two-step temperature methods are accurate for exponential recovery. However, for
real systems with nonexponential relaxation, methods to determine x are not reliable. The activation energy is well estimated by both the time-temperature
superposition and inflectional analysis methods, with the former being slightly better.
1:51PM B18.00014 New Insight in Understanding the mechanical responses of polymer glasses
using molecular dynamic simulation1 , YEXIN ZHENG, SHI-QING WANG, MESFIN TSIGE, Department of Polymer Science, University
of Akron The Kremer-Grest bead-spring model has been the standard model in molecular dynamics simulation of polymer glasses. However, due to current
computational limitations in accessing relevant time scales in polymer glasses in a reasonable amount of CPU time, simulation of mechanical response of
polymer glasses in molecular dynamic simulations requires a much higher quenching rate and deformation rate than used in experiments. Despite several orders
of magnitude difference in time scale between simulation and experiment, previous studies have shown that simulations can produce meaningful results that
can be directly compared with experimental results. In this work we show that by tuning the quenching rate and deformation rate relative to the segmental
relaxation times, a reasonable mechanical response shows up in the glassy state. Specifically, we show a younger glass prepared with a faster quenching rate
shows glassy responses only when the imposed deformation rate is proportionally higher.
1 the National Science Foundation (DMR-1444859 and DMR-1609977)

2:03PM B18.00015 Explanation of the Exothermic Enthalpy Peak Exhibited by Glassy Poly-
mers Following Loading-Unloading. , GRIGORI MEDVEDEV, JAMES CARUTHERS, Purdue University When a glassy material is
heated at a constant rate, an endothermic peak is observed. In contrast, when a glass is subjected to a large loading-unloading deformation prior to heating,
an exothermic peak emerges well below Tg and the conventional endothermic peak located near Tg disappears. The deformation induced exothermic peak
is extremely broad where, depending on the material, it may begin more than 100 degrees below Tg. It has been speculated that the effect of deformation
is similar to that of hyper-quenching, where the latter is known to also produce an exothermic peak in the heat capacity vs temperature curve. However,
no existing model of glass contains a mechanism by which a loading-unloading cycle would produce the experimentally observed enthalpic response. In this
communication we will show that the recently developed Stochastic Constitutive Model (SCM) does predict emergence of the exothermic peak following large
loading-unloading deformation below Tg. According to the SCM, during a large deformation that takes the material into the post-yield flow state, the work of
deformation is partially converted into excess non-equilibrium entropy which does not relax immediately upon unloading. During subsequent heating this excess
entropy manifests as an exothermic peak.

Session B19 GQI DAMOP: Progress in Quantum Simulation 278-279 - Ivan Deutsch, University of New
Mexico
11:15AM B19.00001 Quantum simulations with noisy quantum computers , JAY GAMBETTA, IBM T J
Watson Res Ctr Quantum computing is a new computational paradigm that is expected to lie beyond the standard model of computation. This implies a
quantum computer can solve problems that cant be solved by a conventional computer with tractable overhead. To fully harness this power we need a universal
fault-tolerant quantum computer. However the overhead in building such a machine is high and a full solution appears to be many years away. Nevertheless,
we believe that we can build machines in the near term that cannot be emulated by a conventional computer. It is then interesting to ask what these can
be used for. In this talk we will present our advances in simulating complex quantum systems with noisy quantum computers. We will show experimental
implementations of this on some small quantum computers.
11:51AM B19.00002 Quantum simulation of the spin-boson model: monitoring the bath , NICOLAS
ROCH, Institut Nel, CNRS and Universit Grenoble Alpes, F-38042 Grenoble, France The spin-boson model occupies a central position in condensed matter
physics. It describes the interaction between a two-level system and a collection of harmonic oscillators or dissipative bath. It was originally developed as a
general, fully quantum-mechanical, framework to account for the dissipation inherent to any quantum system [1]. This formalism was successfully applied to
various physical systems weakly coupled to a bosonic bath (mesoscopic circuits, amorphous solids. . . ). However only a few experiments [2,3] explored its more
challenging limit -when the quantum system is strongly coupled to the many degrees of freedom of the bath - despite numerous theoretical predictions. In
this regime the ground state of the whole system is non-trivial: the spin is highly entangled with the bath, forming a many-body system. I will present a new
architecture based on superconducting circuits to tackle this challenging problem. It offers two main advantages: first it allows to reach the ultra-strong coupling
between the quantum system and its bath; second one can experimentally monitor the qubit and its bath at the same time, and thus reveal the many-body
correlations which are building up when all the degrees of freedom become entangled. Our approach consists in coupling a superconducting artificial atom
(namely a transmon qubit) to a meta-material made of thousands of SQUIDs. The latter sustains many photonic modes and shows characteristic impedance
close to the quantum of resistance. As a direct application, we use this circuit to explore quantum optics in the ultrastrong coupling regime, where new
phenomena arise [47]. [1] Leggett, A. et al., Rev. Mod. Phys. 59(1), 1 (1987). [2] Forn-Daz, P. et al., Nat. Phys. AOP (2016). [3] Haeberlein, M. et al.,
arXiv: 1506.09114 (2015). [4] Le Hur K., Phys. Rev. B 85, 140506(R) (2012). [5] Goldstein M. et al., Phys. Rev. Lett. 110, 017002 (2013). [6] Gheeraert N.
et al., arXiv :1601.01545 (2015). [7] Yoshihara F. et al., Nat. Phys. AOP (2016).
12:27PM B19.00003 Time-resolved observation of thermalization in an isolated quantum sys-

tem , TOBIAS SCHAETZ, University Freiburg Starting from which size can a closed quantum system feature thermailization, how can we reveal and
interpret the related microscopic dynamics? We want to discuss our experimental study based on linear chains of up to five trapped ions using two different
isotopes of magnesium to realize a single spin with tunable coupling to a resizable bosonic environment. By that we extend our trapped-ion system including its
engineered phonon environment up to relevant Hilbert space dimensions. We measure time averages and fluctuations of spin observables and exploit an effective
dimension to study their dependence on the size of the system. We find time averages of spin observables becoming indistinguishable from microcanonical
ensemble averages, and amplitudes of time fluctuations decaying as we increase the effective system size. Simultaneously, we monitor the coherent dynamics,
revealing the importance of initial and transient time scales by direct observation of the evolution towards thermal equilibrium. We interpret this behaviour as
the emergence of statistical mechanics in a near-perfectly-isolated quantum system, despite its seemingly small size. In general, trapped-ion are well suited to
study quantum dynamics at a fundamental level, featuring unique control in preparation, manipulation, and detection of electronic and motional degrees of
freedom. Their Coulomb interaction of long range permits tuning from weak to strong coupling to the environment and controlling non-linear contributions.
Additionally, systems can be scaled bottom up to the mesoscopic size of interest to investigate many-body physics. We aim to discuss future prospects, such as,
generating a multitude of initial conditions, choosing different system and environment states, and preparing initial correlations. The system allows measuring a
variety of observables. Applying those techniques, we can study, e.g., non-Markovianity of the dynamics, which is evidenced already by revivals in the evolution.
1:03PM B19.00004 Interacting Many-Body Spin Systems that Fail to Quantum Thermalize ,
PHIL RICHERME, Indiana Univ - Bloomington This talk will describe the experimental observation of two mechanisms many-body localization (MBL)
and prethermalization that prevent interacting quantum systems from attaining thermal equilibrium. Effective magnetic spins are encoded within the long-
coherence-time electronic states of trapped ions, which are measured with nearly perfect efficiency. Tunable, long-range interactions are generated across the
entire chain using state-dependent optical dipole forces. MBL states are created by applying random, site-dependent disorder in the presence of a long-range
interacting Ising Hamiltonian, while prethermal states arise in the presence of a long-range interacting XY-model Hamiltonian. In both scenarios, the system
retains strong memory of its initial conditions and cannot be well-described by equilibrium statistical mechanics. This trapped-ion platform can be scaled to
higher numbers of spins, where detailed modeling of MBL or prethermal behavior becomes impossible due to the complexity of representing such highly entangled
quantum states.
1:39PM B19.00005 Quantum magnetism in different AMO systems.1 , ANA MARIA REY, Univ of Colorado -
Boulder One of the most important goals of modern quantum sciences is to learn how to control and entangle many-body systems and use them to make
powerful and improved quantum devices, materials and technologies. However, since performing full state tomography does not scale favorably with the number
of particles, as the size of quantum systems grow, it becomes extremely challenging to identify, and quantify the buildup of quantum correlations and coherence.
In this talk I will report on a protocol that we have developed and experimentally demonstrated in a trapped ion quantum magnet in a Penning trap, which
can perform quantum simulations of Ising spin models [1,2]. In those experiments strong spin-spin interactions can be engineered through optical dipole forces
that excite phonons of the crystals. The number of ions can be varied from tens to hundreds with high fidelity control. The protocol uses time reversal of the
many-body dynamics, to measure out-of-time-order correlation functions (OTOCs). By measuring a family of OTOCs as a function of a tunable parameter
we obtain fine-grained information about the state of the system encoded in the multiple quantum coherence spectrum, extract the quantum state purity,
and demonstrate the build-up of up to 8-body correlations. We also use the protocol and comparisons to a full solution of the master equation to investigate
the impact of spin-motion entanglement and decoherence in the quantum dynamics. Future applications of this protocol could enable studies of manybody
localization, quantum phase transitions, and tests of the holographic duality between quantum and gravitational systems. [1] J. G. Bohnet, B. C. Sawyer, J.W.
Britton, M. L. Wall, A. M. Rey, M. Foss-Feig, John J. Bollinger, Science 352, 1297 (2016). [2] M Garttner, J G. Bohnet, A Safavi-Naini, M. L. Wall, J. J.
Bollinger and A.M. Rey, arXiv:1608.08938
1 Supported by NSF-PHY-1521080, JILA-NSF PFC-1125844, ARO and AFOSR-MURI

Session B20 DCMP: Frustration and Correlation: Theory 280 - David Parker, Oak Ridge National Laboratory
11:15AM B20.00001 Exact Solution to Interacting Kitaev Chain at Symmetric Point , JIAN-JIAN
MIAO, HUI-KE JIN, FU-CHUN ZHANG, YI ZHOU, Zhejiang Univ Kitaev chain model with nearest neighbor interaction U is solved exactly at the symmetry
point = t and chemical potential = 0 in open boundary condition. By applying two Jordan-Wigner transformations and a spin-rotation, such a symmetric
interacting model is mapped to a non-interacting fermion model, which can be diagonalized exactly. The solutions include topologically non-trivial phase at
U<t and topologically trivial phase at U>t. The two phases are related by dualities. Quantum phase transitions in the model are studied with the help of the
exact solution.
11:27AM B20.00002 Staircase of crystal phases of hard-core bosons on the kagome lattice ,
DANIEL HUERGA, Institut Theoretische Physik III, Universitat Stuttgart, Germany, SYLVAIN CAPPONI, Laboratoire de Physique Theorique, Universite de
Toulouse, France, JORGE DUKELSKY, Instituto de Estructura de la Materia, CSIC, Spain, GERARDO ORTIZ, Physics Department, Indiana University, US
We study the quantum phase diagram of a system of hard-core bosons on the kagome lattice with nearest-neighbor repulsive interactions, for arbitrary densities,
by means of the hierarchical mean-field theory and exact diagonalization techniques. This system is isomorphic to the spin S = 1/2 XXZ model in presence of
an external magnetic field, a paradigmatic example of frustrated quantum magnetism. In the nonfrustrated regime, we find two crystal phases at densities 1/3
and 2/3 that melt into a superfluid phase when increasing the hopping amplitude, in semiquantitative agreement with quantum Monte Carlo computations. In
the frustrated regime and away from half-filling, we find a series of plateaux with densities commensurate with powers of 1/3. The broader density plateaux
(at densities 1/3 and 2/3) are remnants of the classical degeneracy in the Ising limit. For densities near half-filling, this staircase of crystal phases melts into
a superfluid, which displays finite chiral currents when computed with clusters having an odd number of sites. Both the staircase of crystal phases and the
superfluid phase prevail in the noninteracting limit, suggesting that the lowest dispersionless single-particle band may be at the root of this phenomenon.
11:39AM B20.00003 SO(N ) Singlet Projection Model on the Kagome Lattice1 , MATTHEW BLOCK,
Cal State Univ - Sacramento, RIBHU KAUL, University of Kentucky We explore the SO(N )-symmetric, nearest-neighbor singlet projection model on the
two-dimensional kagome lattice using a quantum Monte Carlo simulation that employs the stochastic series expansion with global loop updates. There is no
sign problem with this model, which is appropriate for nonbipartite lattices. We characterize the valence bond solid (VBS) phase that emerges for sufficiently
large N and, by augmenting our model with either a next-nearest neighbor interaction that tends to order spins on the same sublattice, which encourages
magnetic order for large N , or a plaquette-like interaction, which encourages VBS order for small N , we are able to examine the properties of the quantum
phase transitions separating the two ordered phases. This work attempts to build off the success of investigations of the same SO(N ) model on the triangular
lattice [Kaul, Phys. Rev. Lett. 115, 157202] and the analogous SU(N ) model on the bipartite square, rectangular, and honeycomb lattices [Kaul and Sandvik,
Phys. Rev. Lett. 108, 137201; Block, Melko, and Kaul, Phys. Rev. Lett. 111, 137202] where the model is a natural generalization of the SU(2), spin-1/2
Heisenberg antiferromagnet.
1 XSEDE (SDSC, Comet): DMR-130040; DMR-1056536
11:51AM B20.00004 Novel solid phase in the frustrated Kagome lattice XXZ model1 , GUANG YU
SUN, YAN QI QIN, YAN CHENG WANG, ZI YANG MENG, Institute of Physics, Chinese Academy of Sciences, Beijing Taking large-scale quantum Monte
Carlo simulations, we investigate the phase diagram of frustrated Kagome lattice XXZ model. To overcome the extensive degeneracy in the low-energy manifold,
advanced plaquette update scheme combined with geometric consideration of probably balance has been employed. At the extend magnetization m=1/3, we
found a novel solid phase with sqrt(12)xsqrt(12) structure, hence verified the theoretical prediction from perturbative calculation in the limit of quantum dimer
model. The (nature) property of transition from the solid to the ferromagnetic ordered phase is also determined.
of China under Grant Nos. 11421092 and 11574359, and the National Thousand-YoungTalents Program of China.
12:03PM B20.00005 Slave boson formulation of quantum spin ice , GARRY GOLDSTEIN, MICHAL KWASI-
GROCH, CLAUDIO CASTELNOVO, Cambridge University We present a slave boson meanfield analysis of quantum spin ice. We study spin ice models on
the Pyrochlore, Kagome and square lattices and we reproduce parts of their phase diagrams. We show that the meanfield supports several different spin liquids
and solids. Furthermore we show that spin ice on the Pyrochlore and square lattices is equivalent to a U(1)xZ2 gauge theory which may or may not be in
the confining phase depending on the parameters of the spin ice model. We show that the projective symmetry group classification applies to the square and
Pyrochlore spin ice models. In particular we show that the algebraic PSG for a spin ice model is equivalent to the algebraic PSG of a bosonic spin liquid with
the same IGG. We present a large N limit for these models and show the the meanfield becomes exact in this limit. We also present a large S (semiclassical
limit for the spin ice model). A slave fermion meanfield is also presented for the square (planar) spin ice model.
12:15PM B20.00006 Mean-Field Study of MIT Suppression in Pr-227 via Rare Earth
Magnetism1 , KYLE SHERMAN, Binghamton University We report on a stability study of the metal-insulator transition in the pyrochlore iri-
dates at zero kelvin. The purpose of this study has been to determine how the insulating state may be suppressed in Pr2Ir2O7 due to the frustrated Pr
magnetism. Our model incorporates itinerant Ir electrons and their correlations, spin-orbit coupling, and effects of the localized Pr spins. We have included a
Kondo interaction between sub-lattices and an antiferromagnetic interaction between neighboring Pr spins. Our phase diagram demonstrates tuning among the
paramagnetic, 2i2o, 3i1o, and AiAo configurations as well as a metal to insulator transition.
1 Office of Naval Research
12:27PM B20.00007 Anisotropy induces non-Fermi liquid behavior and nemagnetic order in
three-dimensional Luttinger semimetals , IGOR BOETTCHER, IGOR HERBUT, Simon Fraser University, Burnaby, British Columbia,
Canada We illuminate the intriguing role played by spatial anisotropy in three-dimensional Luttinger semimetals featuring quadratic band touching and
long-range Coulomb interactions. For sufficiently strong anisotropy, two main effects come to light. First, the three-dimensional system features an Abrikosov
non-Fermi liquid ground state. Second, qualitatively new fixed points show up which describe quantum phase transitions into phases with nemagnetic orders
higher-rank tensor orders that break time-reversal symmetry, and thus have both nematic and magnetic character. In real materials these phases may be
realized through sufficiently strong microscopic short-range interactions. On the pyrochlore lattice, the anisotropy-induced fixed points determine the onset of
all-in-all-out or spin ice ordering of local magnetic moments.
12:39PM B20.00008 Determinantal quantum Monte Carlo study of pairing instabilities on the
honeycomb lattice , TAO YING, STEFAN WESSEL, RWTH Aachen University Using finite-temperature determinantal quantum Monte Carlo
calculations, we re-examine the pairing susceptibilities in the Hubbard model on the honeycomb lattice, for doping onto and away from the van Hove singularity
(VHS). Explicitly, two electronic fillings, 3/8 and 0.2 are considered. Due to a serious sign problem at strong coupling strengths, we focus on the weak interaction
region of the Hubbard model Hamiltonian. From analyzing the temperature dependence of various pairing susceptibilities, we find different dominant pairing
channels at and away from the VHS: in the later case, singlet d+id-wave is the dominant pairing state, while at the VHS, triplet next-nearest-neighbor f-wave
pairing emerges as a leading instability. Possible instabilities to spin density wave states (SDW) are also investigated.
12:51PM B20.00009 Chernful excitations in two-dimensional quantum magnets , JUDIT ROMHANYI,

Okinawa Institute of Science and Technology Graduate University We discuss topological excitations in two-dimensional frustrated quantum spin models.
In particular, we study systems in which the elementary magnetic building blocks are made of two or more spins S = 1/2. The ground state in these models
is formed by quantum mechanically entangled dimers and plaquettes, allowing for larger local Hilbert spaces and the emergence of multiplet excitations. We
explain i) how perturbations to the models are able to open a gap in the bands of excited multiplet and ii) how relativistic spin-orbit coupling renders these
bands topological in nature, resulting in unconventional Chern numbers. We will touch on possible experimental realization of these topological models.
1:03PM B20.00010 Thermal phase transitions in the vicinity of the quantum critical point of
spinless fermions on the honeycomb lattice , STEPHAN HESSELMANN, STEFAN WESSEL, RWTH Aachen University We
consider spinless fermions on a honeycomb lattice (spinless t V model), which provide a minimal realization of lattice Dirac fermions. Nearest neighbor
interactions drive a quantum phase transition from a semi-metallic phase to a charge ordered phase, which spontaneously breaks the chiral Z2 symmetry of
the Dirac fermions. The critical theory is given by the Gross-Neveu-Yukawa theory, which describes the process of mass generation due to the broken chiral
symmetry. At finite temperature, and if V > Vc , the quantum critical point connects to a line of second order thermal phase transitions that restore the broken
chiral symmetry. We employ recent sign-problem-free continuous time quantum Monte Carlo methods to investigate the finite temperature phase diagram of
the model. Furthermore we give estimates for the critical exponents of the Gross-Neveu chiral Ising universality class by studying the extension of the quantum
critical regime to finite temperatures.
1:15PM B20.00011 Signatures of fractionalization from inter-layer transport , SHUBHAYU CHATTERJEE,

Harvard University, SIDDHARDH MORAMPUDI, MPIPKS Dresden, YOCHAI WERMAN, EREZ BERG, Weizmann Institute of Science Quantum spin liquids
are unconventional insulating phases beyond the symmetry breaking paradigm with the prominent presence of fractionalized excitations. Due to the lack of
distinguishing local order parameters, experimental signatures of such states are highly sought after. Many candidate materials for spin liquid states are layered
quasi-2d materials, where each 2d layer is believed to have deconfined fractionalized excitations. We show that a signature of such excitations can be found by
looking at the characteristics of in-layer versus inter-layer thermal transport in these materials, where distinct features arise reflecting the fact that the excitations
are fractionalized. We also discuss how various forms of disorder influence the thermal conductivity.
1:27PM B20.00012 Topological edge states in correlated honeycomb materials with strong
spin-orbit coupling , ANDREI CATUNEANU, HEUNG-SIK KIM, University of Toronto, OGUZHAN CAN, The University of British Columbia,
HAE-YOUNG KEE, University of Toronto We study the topological nature of single layers of correlated honeycomb materials -RuCl3 and A2 IrO3 (A=Li,
Na) with strong spin-orbit coupling. An effective tight-binding model based on first principles band structure calculations including Hubbard interaction and
spin-orbit coupling is derived. Two pairs of propagating edge modes centered at the zone center and zone boundary are found when their one-dimensional
boundary forms a zig-zag shape, while the bulk has a gap with trivial time-reversal Z2 invariants. The effects of strong electronic interactions and doping on the
edge modes in these Mott insulators are discussed. We further suggest a heterostructure of -RuCl3 /IrCl3 to search for the proposed topological Mott phase.
1:39PM B20.00013 Kekule quantum criticality from Dirac fermion fluctuations: a functional
RG approach , LAURA CLASSEN, Heidelberg University and Brookhaven National Laboratory, MICHAEL SCHERER, Heidelberg University, IGOR
HERBUT, Simon Fraser University We consider a system of Dirac fermions coupled to a Z3 order parameter field as it occurs in the Kekule valence
bond solid on the honeycomb lattice. From Landau-Ginzburg paradigm, a discontinuous nature of the corresponding phase transition is expected due to the
possibility of cubic terms in the free energy. This, however, has been challenged by scaling corrections due to fermionic quantum fluctuations (arXiv:1609.03208,
arXiv:1610.07603). We study the modifications of scaling and the fixed point structure of a Gross-Neveu-Yukawa theory for this system employing the non-
perturbative functional renormalization group. This enables a direct evaluation of critical behavior in 2+1 dimensions for an arbitrary number of fermions and
provides access to non-perturbative information of the scalar effective potential.
1:51PM B20.00014 Effective Field Theory of Clean Interacting Semimetals1 , G.J. DE COSTER, Department
of Physics, University of Oregon, D. BELITZ, Department of Physics and Institute of Theoretical Science, University of Oregon, T.R. KIRKPATRICK, Institute
for Physical Science and Technology, University of Maryland We present an effective field theory for interacting electrons in clean semimetals (both Weyl
semimetals and graphene) in terms of their soft or massless degrees of freedom. We show, by means of a Ward identity, that the intrinsic semimetal groundstate
breaks an Sp(N ) symmetry of the theory. In Fermi liquids this enables one to identify the massive, non-Goldstone modes of the theory and integrate them out.
Due to the vanishing density of states in semimetals, unlike in Fermi liquids, both Goldstone and non-Goldstone modes are equally soft, and so all two-particle
correlations need to be kept. The resulting theory is not perturbative with respect to the electron-electron interaction; rather,it is controlled by means of a
systematic loop expansion and allows for a renormalization-group analysis in a natural way. As a representative application, we use the theory to compute the
zero-bias anomaly for the density of states for both short and long-range interactions in d = 2, 3. We find that the leading nonanalyticity in semimetals with a
long-ranged interaction is identical to the one in Fermi liquids, since the effects of the vanishing density of states at the Fermi level are offset by the breakdown
of screening.
1 This work was supported by the NSF under Grants No. DMR-1401410 and No. DMR-1401449.

Session B21 DPOLY DBIO: Biopolymer Physics 281-282 - Brad Olsen, MIT
11:15AM B21.00001 Multi-scale Modeling of Chromosomal DNA in Living Cells1 , ANDREW

SPAKOWITZ, Stanford University The organization and dynamics of chromosomal DNA play a pivotal role in a range of biological processes, includ-
ing gene regulation, homologous recombination, replication, and segregation. Establishing a quantitative theoretical model of DNA organization and dynamics
would be valuable in bridging the gap between the molecular-level packaging of DNA and genome-scale chromosomal processes. Our research group utilizes
analytical theory and computational modeling to establish a predictive theoretical model of chromosomal organization and dynamics. In this talk, I will discuss
our efforts to develop multi-scale polymer models of chromosomal DNA that are both sufficiently detailed to address specific protein-DNA interactions while
capturing experimentally relevant time and length scales. I will demonstrate how these modeling efforts are capable of quantitatively capturing aspects of
behavior of chromosomal DNA in both prokaryotic and eukaryotic cells. This talk will illustrate that capturing dynamical behavior of chromosomal DNA at
various length scales necessitates a range of theoretical treatments that accommodate the critical physical contributions that are relevant to in vivo behavior at
these disparate length and time scales.
1 National Science Foundation, Physics of Living Systems Program (PHY-1305516)
11:51AM B21.00002 Polymer brush coatings for DNA: fundamental polymer physics and
nanofabrication applications , RENKO DE VRIES, Wageningen University Recombinant DNA technology allows for the production
of precisely defined self-assembling protein-based polymers. So far, the major applications for such protein-based polymers have been self-assembling hydrogels
and micellar structures with biomedical application. Inspired by minimal models for the self-ssembly of rod-shaped viruses such as the tobacco mosaic virus,
I have developed protein-polymers that co-assemble with DNA into rod-shaped virus-like particles, and protein-polymers that provide brush coatings around
single DNA molecules. In this presentation I will focus on the latter, showing that on the one hand brush coated DNA is a rich model system for exploring the
physics of bottle-brush polymers, while on the other hand brush coatings of DNA can also play an important practical role in nanofabrication. A key problem
in the physics of bottle-brush polymers that I will address is the scale-dependence of bottle-brush elasticity. For long-wavelength thermal deformations probed
by AFM imaging I will demonstrate that there is significant stiffening due to the brush coating, while for short wavelength thermal deformations probed by
force spectroscopy, we find that stiffening due to the brush coating disappears completely. DNA brush coatings can also play an important practical role in
nanofabrication by acting as a compatibilizer between chemically different building blocks. I will explore the example of DNA origami in combination with gold
nanoparticles: while Mg2+ ions and high concentrations of monovalent salts are crucial for the stability of DNA origami, such solution conditions are typically
incompatible with the colloidal stability of gold nanoparticles.I will show how DNA brush coatings can dramatically enhance the yield of formation of isolated
DNA-gold nanoparticle composite nanostructures.
12:27PM B21.00003 2-d and 1-d Nanomaterials Construction through Peptide Computational
Design and Solution Assembly1 , DARRIN POCHAN, University of Delaware Self-assembly of molecules is an attractive materials
construction strategy due to its simplicity in application. By considering peptidic molecules in the bottom-up materials self-assembly design process, one can
take advantage of inherently biomolecular attributes; intramolecular folding events, secondary structure, and electrostatic/H-bonding/hydrophobic interactions
to define hierarchical material structure and consequent properties. Importantly, while biomimicry has been a successful strategy for the design of new
peptide molecules for intermolecular assembly, computational tools have been developed to de novo design peptide molecules required for construction of
pre-determined, desired nanostructures and materials. A new system comprised of coiled coil bundle motifs theoretically designed to assemble into designed, one
and two-dimensional nanostructures will be introduced. The strategy provides the opportunity for arbitrary nanostructure formation, i.e. structures not observed
in nature, with peptide molecules. Importantly, the desired nanostructure was chosen first while the peptides needed for coiled coil formation and subsequent
nanomaterial formation were determined computationally. Different interbundle, two-dimensional nanostructures are stabilized by differences in amino acid
composition exposed on the exterior of the coiled coil bundles. Computation was able to determine molecules required for different interbundle symmetries
within two-dimensional sheets stabilized by subtle differences in amino acid composition of the inherent peptides. Finally, polymers were also created through
covalent interactions between bundles that allowed formation of architectures spanning flexible network forming chains to ultra-stiff polymers, all with the same
building block peptides. The success of the computational design strategy is manifested in the nanomaterial results as characterized by electron microscopy,
scattering methods, and biophysical techniques.
1 Support from NSF DMREF program under awards DMR-1234161 and DMR-1235084
1:03PM B21.00004 Structural Interplay - Tuning Mechanics in Peptide-Polyurea Hybrids1 ,
LASHANDA KORLEY, Case Western Reserve University Utilizing cues from natural materials, we have been inspired to explore the hierarchical arrangement
critical to energy absorption and mechanical enhancement in synthetic systems. Of particular interest is the soft domain ordering proposed as a contributing
element to the observed toughness in spider silk. Multiblock copolymers, are ideal and dynamic systems in which to explore this approach via variations in
secondary structure of natures building blocks peptides. We have designed a new class of polyurea hybrids that incorporate peptidic copolymers as the soft
segment. The impact of hierarchical ordering on the thermal, mechanical, and morphological behavior of these bio-inspired polyurethanes with a siloxane-based,
peptide soft segment was investigated. These peptide-polyurethane/urea hybrids were microphase segregated, and the beta-sheet secondary structure of the
soft segment was preserved during polymerization and film casting. Toughness enhancement at low strains was achieved, but the overall extensibility of the
peptide-incorporated systems was reduced due to the unique hard domain organization. To decouple the secondary structure influence in the siloxane-peptide soft
segment from mechanics dominated by the hard domain, we also developed non-chain extended peptide-polyurea hybrids in which the secondary structure (beta
sheet vs. alpha helix) was tuned via choice of peptide and peptide length. It was shown that this structural approach allowed tailoring of extensibility, toughness,
and modulus. The sheet-dominant hybrid materials were typically tougher and more elastic due to intermolecular H-bonding facilitating load distribution, while
the helical-prevalent systems generally exhibited higher stiffness. Recently, we have explored the impact of a molecular design strategy that overlays a covalent
and physically crosslinked architecture in these peptide-polyurea hybrids, demonstrating that physical constraints in the network hybrids influences peptide
hydrogen bonding and morphology. These structural features correlated well with systematic changes in modulus, extensibility, and hysteresis. Complementary
to this effort is the design of PEG-based peptide-polyurea hybrids with tunable and responsive as structural and injectable hydrogels.
1 The authors acknowledge funding support from the National Science Foundation (CAREER DMR-0953236).
1:39PM B21.00005 Self-assembled structural color in nature1 , ANDREW PARNELL, University of Sheffield The
vibrancy and variety of structural color found in nature has long been well-known; what has only recently been discovered is the sophistication of the physics
that underlies these effects. In the talk I will discuss some of our recent studies of the structures responsible for color in bird feathers and beetle elytra, based
on structural characterization using small angle x-ray scattering, x-ray tomography and optical modeling. These have enabled us to study a large number of
structural color exhibiting materials and look for trends in the structures nature uses to provide these optical effects. In terms of creating the optical structure
responsible for the color of the Eurasian Jay feathers (Garrulus glandarius) the nanostructure is produced by a phase-separation process that is arrested at a
late stage; mastery of the color is achieved by control over the duration of this phase-separation process. Our analysis shows that nanostructure in single bird
feather barbs can be varied continuously by controlling the time the keratin network is allowed to phase separate before mobility in the system is arrested.
Dynamic scaling analysis of the single barb scattering data implies that the phase separation arrest mechanism is rapid and also distinct from the spinodal phase
separation mechanism i.e. it is not gelation or intermolecular re-association. Any growing lengthscale using this spinodal phase separation approach must first
traverse the UV and blue wavelength regions, growing the structure by coarsening, resulting in a broad distribution of domain sizes.
1 AJP acknowledges financial support via the APS/DPOLY exchange lectureship 2017

Session B22 DCMP: Quantum Criticality and Novel Phases in f-electron Systems New Orleans
Theater A - Joe Thompson, Los Alamos National Laboratory
11:15AM B22.00001 Quasi-1D heavy fermion magnet Yb2 Pt2 Pb in Magnetic Field1 , WILLIAM
GANNON, Texas A&M University The Yb3+ ions in Yb2 Pt2 Pb form large, seemingly classical Ising magnetic moments, with the large spin-orbit coupling
of the 4f-electrons and the crystal electric field forming a J = 7/2 Yb ground state doublet [1]. However, from this unlikely host, emerges a continuum of
quantum excitations spinons on one dimensional chains in good agreement with the behavior expected for nearly isotropic, S = 1/2, d-electron magnetic
moments [2]. These spinons, in a system with orbitally dominated magnetic constituents, are robust and at low temperatures exist up to 2.3 T, when all Yb
magnetic moments become saturated. In magnetic fields larger than 0.5 T, the spinon gap is closed, modifying the quantum continuum through the formation of
a fermi surface and spinon bound states between the Yb chains. The ground state doublet nature of the Yb ions ensures that at all fields, transverse excitations
are virtually nonexistent, giving unprecedented access to only the longitudinal excitation channel without the presence of spin waves or other transverse damping
mechanisms.
[1] M. S. Kim, et al., Phys. Rev. B. 77, 144425 (2008); K. Iwakawa et al., J. Phys. Soc. Jpn. 81, SB058 (2012);Y. Shimura et al., J. Phys. Soc. Jpn. 81
103601 (2012); M. S. Kim and M. C. Aronson, Phys. Rev. Lett 110, 017201 (2013); W. Miiller et al., Phys. Rev. B 93, 104419 (2016). [2] L. S. Wu et al.,
Science 352, 1206 (2016).
1 Support from the National Science Foundation under grant NSF-DMR-1310008
11:51AM B22.00002 Quantum criticality in geometrically frustrated heavy-fermion systems

, PHILIPP GEGENWART, EP 6, Center for Electronic Correlations and Magnetism, Augsburg Study of geometrically frustrated Kondo lattices has been
motivated by the prediction of unconventional quantum criticality and metallic quantum spin liquid states. We focus on heavy-fermion metals YbAgGe, CePdAl
and CeRhSn. All of them crystallize in the hexagonal ZrNiAl structure with 4f moments forming a distorted kagome network. Using magnetic field, chemical
substitution as well as uniaxial pressure, various quantum critical points are investigated by millikelvin thermodynamic experiments. In YbAgGe quantum-
bicriticality is induced by magnetic field, leading drastic non-Fermi liquid effects [1,2]. For CePd1x Nix Al two-dimensional (2D) AF quantum criticality arises
at the suppression of 3D magnetic order and signatures of magnetic frustration remain even beyond the quantum critical point [3]. In CeRhSn evidence for
quantum criticality induced by geometrical frustration has been found [4] and frustration is modified using uniaxial pressure. [1] J. Dong, Y. Tokiwa, S. L.
Budko, P. C. Canfield, P. Gegenwart, Phys. Rev. Lett. 110 (2013) 176402. [2] Y. Tokiwa, M. Garst, P. Gegenwart, S.L. Budko, P.C. Canfield, Phys. Rev.
Lett. 111 (2013) 116401. [3] A. Sakai, S. Lucas, P. Gegenwart, O. Stockert, H.v. Lohneysen, V. Fritsch, arXiv:1609.00816. [4] Y. Tokiwa, C. Stingl, M.-S.
Kim, T. Takabatake, P. Gegenwart, Sci. Adv. 1, e1500001 (2015).
12:27PM B22.00003 Global phase diagram and quantum criticality of the Ising-anisotropic
Kondo lattice , EMILIAN MARIUS NICA, University of British Columbia and Rice University Heavy fermion systems provide a prototype setting
to study quantum-phase transitions in strongly-correlated systems. Experiments on many quantum critical heavy-fermion metals have provided strong evidence
for quantum criticality beyond the Landau framework, with magnetic order developing at a breakdown of the underlying Kondo effect and involving an abrupt
collapse of the entire Fermi surface. To account for this local quantum criticality along with other possible types of quantum phase transitions, a global phase
diagram has emerged [1] which, in addition to the competition between the Kondo effect and the tendency towards magnetism, also considers the effects
of the quantum fluctuations of the local moments. Motivated by these developments, we investigated the effect of enhanced quantum fluctuations induced
by a transverse magnetic field in an Ising-anisotropic Kondo lattice model [2]. Solved within an extended dynamical mean field theory using the numerical
renormalization group, our work represents one of the very first concrete theoretical studies on the interplay between the Doniach tuning of RKKY vs. Kondo
interactions and the local-moment quantum fluctuations. We demonstrate that local quantum criticality survives along a line of critical points with unchanged
critical exponents. In addition to elucidating the theory of the Global Phase Diagram, our results also motivate new experimental tests of this T=0 phase
diagram. Work done in collaboration with Kevin Ingersent and Qimiao Si. [1] Q. Si, Physica B 378, 23 (2006); P. Coleman and A. Nevidomsky, J. Low. Temp.
Phys. 161, 182 (2010). [2] E. M. Nica, K. Ingersent, and Q. Si, arXiv:1603.03829 (2016).
1:03PM B22.00004 Preserved Entropy, quantum criticality and fragile magnetism1 , PAUL CANFIELD,
Ames Lab and Department of Physics, Iowa State University, Ames, Iowa A large swath of strongly correlated electron systems can be associated with the
phenomenon of preserved entropy and fragile magnetism. In this talk I will present our thoughts and plans for the discovery and development of lanthanide and
transition metal based, strongly correlated systems that are revealed by suppressed, fragile magnetism or grow out of preserved entropy. This talk is based on
work published in Rep. Prog. Phys. 79 (2016) 084506
1 This
work was supported by the U.S. Dept. of Energy, Basic Energy Science, Division of Materials Sciences and Engineering under Contract No.
DE-AC02-07CH11358 as well as by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4411.
1:39PM B22.00005 Emergent Phases in Heavy Fermions: a Magnetic Substitution Study ,

PRISCILA ROSA, Los Alamos National Laboratory Unconventional superconductivity frequently is found as an antiferromagnetic transition is tuned by
chemical substitution or applied pressure toward a zero-temperature phase transition, a magnetic quantum-critical point. Different classes of unconventional
superconductors (e.g. heavy-fermions, cuprates, and Fe-based) display a collective magnetic excitation in their superconducting state, and a universal relationship
exists between the energy of this spin resonance mode and the superconducting gap. In this talk, I will focus on the heavy-fermion family of unconventional
superconductors CeT In5 (T = Co, Rh). I will show evidence for an emergent spin-density wave phase below the superconducting dome in pressurized CeRhIn5
containing small amounts of magnetic substitution in the Ce site. This phase can be understood as the condensation of the spin resonance mode, providing a
universal scenario for these materials.

Session B23 GSOFT GSNP: From Isometry to Reality: Geometric principles, Mechanics, and
Morphology of Thin Solid Structures New Orleans Theater B - Benny Davidovich, University of Massachusetts, Amherst
11:15AM B23.00001 Patterns through elastic instabilities, from thin sheets to twisted ribbons
, PASCAL DAMMAN, University of Mons Sheets embedded in a given shape by external forces store the exerted work in elastic deformations. For pure
tensile forces, the work is stored as stretching energy. When the forces are compressive, several ways to store the exerted work, combining stretching and
bending deformations can be explored. For large deflections, the ratio of bending, Eh3 2 /L4 and stretching, Eh 4 /L4 energies, suggests that strain-free
solutions should be favored for thin sheets, provided 2 h2 (where E, , Landh are the elastic modulus, the deflection, a characteristic sheet size and its
thickness). For uniaxially constrained sheets deriving from the Elastica, strain-free solutions are obvious, i.e., buckles, folds or wrinkles grow to absorb the stress
of compression. In contrast, crumpled sheets exhibit origami-like solutions usually described as an assembly of flat polygonal facets delimitated by ridges
focusing strains are observed. This type of solutions is particularly interesting since a faceted morphology is isometric to the undeformed sheet, except at those
narrow ridges. In some cases however, the geometric constraints imposed by the external forces do not allow solutions with negligible strain in the deformed
state. For instance, considering a circular sheet on a small drop, so thin that bending becomes negligible, i.e., Eh3 /L2 1. The capillary tension, at the
edge forces the sheet to follow the spherical shape of the drop. Depending on the magnitude of the capillary tension with respect to the stretching modulus,
such a sheet on a sphere can be in full tension or subjected to azimuthal compression. These spherical solutions could generate a hoop stress of compression
within a small strip at the sheets edge. The mechanical response of the sheet will generate tiny wrinkles decorating the edge to relax the compression stress
while keeping its spherical shape. Finally, twisting a paper ribbon under high tension spontaneously produces helicoidal shapes that also reflect stretching and
bending deformations. When the tension is progressively relieved, longitudinal and transverse compressive stresses build. To relax the longitudinal stress while
keeping the helicoid shape, the ribbons produce wrinkles that ultimately becomes sharp folds similar to the ridge singularities observed in crumpled paper. The
relaxation of the transverse compression stress produces cylindrical solutions. All these examples illustrates the natural tendency of an elastic sheet to stay as
close as possible to the imposed shape, i.e. flat, spherical, helicoid. The mechanical response of the elastic sheet aims to relieve the compressive stress by
growing a given micro-structure, i.e. wrinkles, singularities. In this talk, we will explore the general mechanisms at work, based on geometry and a competition
between various energy terms, involving stretching and bending modes.
11:51AM B23.00002 Isometric immersions and self-similar buckling in elastic sheets.1 , JOHN
GEMMER, Wake Forest University The edges of torn elastic sheets and growing leaves often display hierarchical self-similar like buckling patterns. On the
one hand, such complex, self similar patterns are usually associated with a competition between two distinct energy scales, e.g. elastic sheets with boundary
conditions that preclude the possibility of relieving in plane strains, or at alloy-alloy interfaces between distinct crystal structures. On the other hand, within
the non-Euclidean plate theory this complex morphology can be understood as low bending energy isometric immersions of hyperbolic Riemannian metrics. In
particular, many growth patterns generate residual in-plane strains which can be entirely relieved by the sheet forming part of a surface of revolution or a helix.
In this talk we will show that this complex morphology (i) arises from isometric immersions (ii) is driven by a competition between the two principal curvatures,
rather than between bending and stretching. We identify the key role of branch-point (or monkey-saddle) singularities, in complex wrinkling patterns within the
class of finite bending energy isometric immersions. Using these defects we will give an explicit construction of strain-free embeddings of hyperbolic surfaces
that are fractal like and have lower elastic energy than their smooth counterparts
1 US-Israel BSF grant 2008432. NSF grant DMS-0807501. NSF-RTG grant DMS-1148284.
12:27PM B23.00003 Geometric charges in theories of elasticity and plasticity , MICHAEL MOSHE,
Post-Doctoral fellow, Harvard University The mechanics of many natural systems is governed by localized sources of stresses. Examples include plastic
events that occur in amorphous solids under external stress, defects formation in crystalline material, and force-dipoles applied by cells adhered to an elastic
substrate. Recent developments in a geometric formulation of elasticity theory paved the way for a unifying mathematical description of such singular sources
of stress, as elastic charges. In this talk I will review basic results in this emerging field, focusing on the geometry and mechanics of elastic charges in
two-dimensional solid bodies. I will demonstrate the applicability of this new approach in three different problems: failure of an amorphous solid under load,
mechanics of Kirigami, and wrinkle patterns in geometrically-incompatible elastic sheets.
1:03PM B23.00004 Gaussian curvature and confinement in thin shells , ELENI KATIFORI, Department of
Physics and Astronomy, University of Pennsylvania Non-Euclidean shells, when confined, can deform to a broad assortment of large scale shapes and smaller
scale wrinkling and folding patterns quite unlike what produced by their flat counterparts. The intrinsic, natural curvature of shells is the central element that
allows for this rich morphological landscape, but it is also the source of geometric nonlinearities that renders an analytic treatment of non-Euclidean shells,
even under small load, virtually intractable. Understanding the shapes of confined non-Euclidean shells frequently requires tools and approaches that might be
non-standard for flat sheets. In this talk we discuss some snapshots of the morphological landscape of confined curved shells. We use theory, simulations and
experiments to explore the large scale deformation of a confined thin spherical shell with an opening. We then proceed to investigate the wrinkling patterns
produced by shallow doubly curved shells when external load introduces lateral confinement. From these examples, we see Gaussian curvature emerging as a
powerful tool that can shed light on phenomena inaccessible by the mechanics of flat sheets.
1:39PM B23.00005 Sheets shaping liquids and liquids shaping sheets , JOSEPH PAULSEN, Syracuse Univ
An ultrathin elastic sheet floating on a liquid surface sits between two extremes: surface tension can easily bend the film, but cannot cause macroscopic
in-plane stretching. We demonstrate several striking consequences of this separation of energy scales in two settings. First, we study the wrapping of a water
droplet by a polystyrene film that is 100 nm thick and 3 mm in diameter. The sheet becomes patterned with small-scale wrinkles, crumples, and folds, and
the resulting three-dimensional shape is highly non-axisymmetric. Remarkably, we can understand this overall shape with a simple geometric principle: a thin
sheet spontaneously maximizes the volume of the enclosed liquid, given a fixed area of the initially flat sheet. Thus, in the limit of zero bending resistance, a
sheet can still sculpt the shape of a liquid droplet. Second, we show how the same geometric principle leads to a thickness-independent folding transition for
an annular sheet on a flat bath. In both settings, we uncover an asymptotic regime of ultrathin films, where the gross effects are independent of the thickness,
modulus, or even the wettability of the film. Such films provide a robust platform for adding further functionality.

Session B24 DCMP: From Ballistic to Hydrodynamic Flow in Graphene New Orleans Theater C - Eva
Andrei, Rutgers University
11:15AM B24.00001 Electron optics with ballistic graphene junctions1 , SHAOWEN CHEN, Columbia Univ
Electrons transmitted across a ballistic semiconductor junction undergo refraction, analogous to light rays across an optical boundary. A pn junction theoretically
provides the equivalent of a negative index medium, enabling novel electron optics such as negative refraction and perfect (Veselago) lensing. In graphene, the
linear dispersion and zero-gap bandstructure admit highly transparent pn junctions by simple electrostatic gating, which cannot be achieved in conventional
semiconductors. Robust demonstration of these effects, however, has not been forthcoming. Here we employ transverse magnetic focusing to probe propagation
across an electrostatically defined graphene junction. We find perfect agreement with the predicted Snells law for electrons, including observation of both
positive and negative refraction. Resonant transmission across the pn junction provides a direct measurement of the angle dependent transmission coefficient,
and we demonstrate good agreement with theory. Comparing experimental data with simulation reveals the crucial role played by the effective junction width,
providing guidance for future device design. Efforts toward sharper pn junction and possibility of zero field Veselago lensing will also be discussed.
1 This work is supported by the Semiconductor Research Corporations NRI Center for Institute for Nanoelectronics Discovery and Exploration (INDEX).
11:51AM B24.00002 Ballistic miniband conduction in a graphene superlattice , MENYOUNG LEE,

Cornell University Heterostructures of graphene and hexagonal boron nitride can be prepared with very low disorder, such that electrons travel along ballistic
trajectories over lengths that are accessible to direct measurements. I will discuss such transport experiments in this system which exhibit ballistic conduction
phenomena, particularly the transverse electron focusing (or magnetic focusing) effect. Through electron focusing, we demonstrate ballistic conduction in the
14 nm period moire superlattice formed by the relative alignment of graphene and hexagonal boron nitride crystals. Quasiparticles in five successive minibands
are shown to traverse skipping orbits extended over hundreds of superlattice periods. This experiment reveals the effective charge and Fermi momentum of
quasiparticles as well as saddle points in the dispersion. We identify a crossover to hydrodynamic transport owing to the Coulomb interaction. A theory of nearly
free Dirac fermions that obey semiclassical equations of motion describes the system well, and we quantitatively determine the interlayer interaction parameter
and the superlattice-reconstructed miniband structure. M. Lee, J. R. Wallbank, et al., Science 353, 1526 (2016).
12:27PM B24.00003 Higher-Than-Ballistic Conduction in Viscous Electron Fluids , LEONID LEVITOV,

Massachusetts Institute of Technology Strongly interacting electrons can move in a neatly coordinated way, reminiscent of the movement of viscous fluids.
This talk will argue that in viscous flows interactions facilitate transport, allowing conductance to exceed the fundamental Sharvin-Landauer quantum-ballistic
limit. The effect is particularly striking for the flow through a viscous point contact, a constriction exhibiting the quantum-mechanical ballistic transport at
T = 0 but governed by electron hydrodynamics at elevated temperatures. Conductance grows as a square of the constriction width, i.e. faster than the linear
width dependence for noninteracting fermions. The crossover between the ballistic and viscous regimes occurs when the mean free path for e-e collisions becomes
comparable to the constriction width. Further, we will discuss the negative nonlocal response, a signature effect of viscous transport. This response exhibits
an interesting nonmonotonic behavior vs. T at the viscous-to-balistic transition. The response is negative but small in the highly viscous regime at elevated
temperatures. The value grows as the temperature is lowered and the system becomes less viscous, reaching the most negative values in the crossover region
where the mean free path is comparable to the distance between contacts. Subsequently, it reverses sign at even lower temperatures, becoming positive as the
system enters the ballistic regime. This peculiar behavior provides a clear signature of the ballistic-to-viscous transition and enables a direct measurement of
the electron-electron collision mean free path.
1:03PM B24.00004 Valley-symmetric quasi-1D transport in ballistic graphene1 , HU-JONG LEE,

POSTECH We present our recent studies on gate-defined valley-symmetric one-dimensional (1D) carrier guiding in ballistic monolayer graphene [1] and
valley-symmetry-protected topological 1D transport in ballistic bilayer graphene [2]. Successful carrier guiding was realized in ballistic monolayer graphene even
in the absence of a band gap by inducing a high distinction (more than two orders of magnitude) in the carrier density between the region of a quasi-1D
channel and the rest of the top-gated regions. Conductance of a channel shows quantized values in units of 4e2 /h, suggesting that the valley symmetry is
preserved. For the latter, the topological 1D conduction was realized between two closely arranged insulating regions with inverted band gaps, induced under a
pair of split dual gating with polarities opposite to each other. The maximum conductance along the boundary channel showed 4e2 /h, again with the preserved
valley symmetry. The 1D topological carrier guiding demonstrated in this study affords a promising route to robust valleytronic applications and sophisticated
valley-associated functionalities based on 2D materials. [1]. M. Kim, J.-H. Choi, S.-H. Lee, K. Watanabe, T. Taniguchi, S.-H. Jhi, and H.-J. Lee, Nature
Physics 12, 1022 (2016). [2]. J. Lee, K. Watanabe, T. Taniguchi, and H.-J. Lee, submitted.
1 This work was funded by the National Research Foundation of Korea
1:39PM B24.00005 Hydrodynamic transport in graphene near the charge neutrality point , PHILIP
KIM, Department of Physics, Harvard University Understanding the dynamics of many interacting particles is a formidable task in physics, complicated by
many coupled degrees of freedom. A strongly interacting complex microscopic dynamics can often be simplified by a hydrodynamic description of momentum,
energy, and charge transport on long length and time scales. For an electronic system at high enough temperature, the enhanced inelastic collisions between
charge carriers dramatically accelerate the relaxation towards local thermal equilibrium and yields a hydrodynamic collective behavior. Near the charge neutrality
point of the graphene, the electron-electron and electron-hole scattering rates grow linearly with temperature, and the electron-hole plasma of Dirac fermions
develops. Here, interactions between particles in quantum many-body systems can lead to the collective behavior described by hydrodynamics of a strongly
coupled Dirac fluid. This charge neutral plasma of quasi-relativistic fermions is expected to exhibit a substantial enhancement of the thermal conductivity, due
to the decoupling of charge and heat currents within hydrodynamics. Employing high sensitivity Johnson noise thermometry, we report the breakdown of the
Wiedemann-Franz law in graphene, with a thermal conductivity an order of magnitude larger than the value predicted by Fermi liquid theory. We will also
discuss recent development of magneto-thermal conduction in graphene in the hydrodynamic transport regime.
Session B25 DCP: Chemical Physics of Multichromophores I 288 - Greg Scholes, Princeton University
11:15AM B25.00001 Tensor network methods for the simulation of open quantum dynamics
in multichromophore systems: Application to singlet fission in novel pentacene dimers1 , ALEX CHIN,
Cavendish Laboratory, Department of Physics, University of Cambridge, JJ Thomson Avenue, Cambrige, UK, CB3 0HE Singlet fission (SF) is an ultrafast
process in which a singlet exciton spontaneously converts into a pair of entangled triplet excitons on neighbouring organic molecules. As a mechanism of multiple
exciton generation, it has been suggested as a way to increase the efficiency of organic photovoltaic devices, and its underlying photophysics across a wide range
of molecules and materials has attracted significant theoretical attention. Recently, a number of studies using ultrafast nonlinear optics have underscored the
importance of intramolecular vibrational dynamics in efficient SF systems, prompting a need for methods capable of simulating open quantum dynamics in the
presence of highly structured and strongly coupled environments. Here, a combination of ab initio electronic structure techniques and a new tensor-network
methodology for simulating open vibronic dynamics is presented and applied to a recently synthesised dimer of pentacene (DP-Mes). We show that ultrafast
(300 fs) SF in this system is driven entirely by symmetry breaking vibrations, and our many-body approach enables the real-time identification and tracking of the
functional vibrational dynamics and the role of the bath-like parts of the environment. Deeper analysis of the emerging wave functions points to interesting
links between the time at which parts of the environment become relevant to the SF process and the optimal topology of the tensor networks, highlighting the
additional insight provided by moving the problem into the natural language of correlated quantum states and how this could lead to simulations of much larger
multichromophore systems
1 Supported by The Winton Programme for the Physics of Sustainability
11:51AM B25.00002 Ultrafast Nonlinear Frequency Generation in Excitonic Systems and the
Dynamics of Novel Photosynthetic Pigment Analogs. , VANESSA HUXTER, University of Arizona Efficient energy transfer
in many light harvesting complexes is mediated by excitonic coupling and delocalization. By directly exploiting exciton-exciton interactions using frequency
generation ultrafast electronic spectroscopy, we can connect the spatial, temporal and dynamic landscapes of these complex systems. These measurements reveal
the relationship between delocalized excitations even in spectrally congested aggregates, providing a novel and generalizable means to understand relaxation in
strongly coupled systems. In addition, we will discuss ultrafast nonlinear spectroscopy measurements of new synthetic analogs of highly conserved natural light
harvesting pigments. These molecular systems are tunable and redox active, providing new pathways to controllable and efficient energy and charge transfer in
artificial light harvesting systems.
12:27PM B25.00003 Coherent photoluminescence excitation spectroscopy of semicrystalline

polymeric semiconductors , CARLOS SILVA, PASCAL GREGOIRE, FELIX THOUIN, Univ of Montreal In polymeric semiconductors, the
competition between through-bond (intrachain) and through-space (interchain) electronic coupling determines two-dimensional spatial coherence of excitons.
The balance of intra- and interchain excitonic coupling depends very sensitively on solid-state microstructure of the polymer film (polycrystalline, semicrystalline
with amorphous domains, etc.). Regioregular poly(3-hexylthiophene) has emerged as a model material because its photoluminescence (PL) spectral lineshape
reveals intricate information on the magnitude of excitonic coupling, the extent of energetic disorder, and on the extent to which the disordered energy landscape
is correlated. I discuss implementation of coherent two-dimensional electronic spectroscopy. We identify cross peaks between 00 and 01 excitation peaks,
and we measure their time evolution, which we interpret within the context of a hybrid HJ aggregate model. By measurement of the homogeneous linewidth in
diverse polymer microstructures, we address the nature of optical transitions within such hynbrid aggregate model. These depend strongly on sample processing,
and I discuss the relationship between microstructure, steady-state absorption and PL spectral lineshape, and 2D coherent PL excitation spectral lineshapes.
12:39PM B25.00004 -SCF: A Direct Energy-targeting Method To Mean-field Excited States1

, HONGZHOU YE, MATTHEW WELBORN2 , NATHAN RICKE, TROY VAN VOORHIS, Department of Chemistry, Massachusetts Institute of Technology
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g. Hartree-Fock) solutions. Energy-based optimization
methods for excited states, like -SCF, tend to fall into the lowest solution consistent with a given symmetry a problem known as variational collapse. In this
work, we combine the ideas of direct energy-targeting and variance-based optimization in order to describe excited states at the mean-field level. The resulting
method, -SCF, has several advantages. First, it allows one to target any desired excited state by specifying a single parameter: a guess of the energy of that
state. It can therefore, in principle, find all excited states. Second, it avoids variational collapse by using a variance-based, unconstrained local minimization.
As a consequence, all states ground or excited are treated on an equal footing. Third, it provides an alternate approach to locate -SCF solutions that are
otherwise hardly accessible by the usual non-aufbau configuration initial guess. We present results for this new method for small atoms (He, Be) and molecules
(H2 , HF).
1 This work was funded by a grant from NSF (CHE-1464804).

2 Current Affiliation: Department of Chemistry, California Institute of Technology
12:51PM B25.00005 Complex basis functions for molecular resonances: Methodology and
applications , ALEC WHITE, Univ of California - Berkeley, C. WILLIAM MCCURDY, Univ of California - Davis, MARTIN HEAD-GORDON, Univ of
California - Berkeley The computation of positions and widths of metastable electronic states is a challenge for molecular electronic structure theory because,
in addition to the difficulty of the many-body problem, such states obey scattering boundary conditions. These resonances cannot be addressed with nave
application of traditional bound state electronic structure theory. Non-Hermitian electronic structure methods employing complex basis functions is one way
that we may rigorously treat resonances within the framework of traditional electronic structure theory. In this talk, I will discuss our recent work in this area
including the methodological extension from single determinant SCF-based approaches to highly correlated levels of wavefunction-based theory such as equation
of motion coupled cluster and many-body perturbation theory. These approaches provide a hierarchy of theoretical methods for the computation of positions
and widths of molecular resonances. Within this framework, we may also examine properties of resonances including the dependence of these parameters on
molecular geometry. Some applications of these methods to temporary anions and dianions will also be discussed.
1:03PM B25.00006 Evolution from the Plasmon to Exciton State in Atomically Precise Gold
Nanoparticles , MENG ZHOU, CHENJIE ZENG, YUXIANG CHEN, SHUO ZHAO, Department of Chemistry, Carnegie Mellon University, Pitts-
burgh, Pennsylvania 15213, USA, MATTHEW SFEIR, Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, USA,
MANZHOU ZHU, Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University, Hefei, Anhui 230601, P. R. China,
RONGCHAO JIN, Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA The evolution from the metallic (or plasmonic)
to molecular state in metal nanoparticles constitutes a central question in nanoscience research because of its importance in revealing the origin of metallic
bonding and offering fundamental insights into the birth of surface plasmon resonance. Here, we utilize the atomically precise gold nanoparticles protected
by thiolate ranging in size from 1 nm to 3.5 nm (including Au25 , Au38 , Au144 , Au333 , Au520 , Au940 ) and investigate the grand transition from metallic
to molecular state by femtosecond transient absorption spectroscopy, as well as the impact of the transition on catalytic reactions. By directly probing the
electron-phonon coupling of the gold nanoparticles, we have mapped out that the transition occurs between 2.3 nm (Au333 ) and 1.7 nm (Au144 ). This study
paves the way for future exploitation of the grand transition and its impact on the physicochemical properties of metal nanoparticles, in particular the applications
in energy transfer and utilization.
1:15PM B25.00007 A General Theory for Complete Destructive Interference in Molecular

Electron Transport1 , MATTHEW REUTER, PANU SAM-ANG, Department of Applied Mathematics and Statistics and Institute for Advanced
Computational Science, Stony Brook University Destructive interference effects in electric current through molecules provide unconventional routes to
designing very good insulating materials. Theories developed for predicting these effects rely on knowing aspects of the molecular structure and/or only consider
particular ways for the molecule to couple with the electrodes. Herein we present a general theory for describing the existence and robustness of destructive
interference effects. Our results also relate interference effects to the isolated molecules electronic structure, helping us further develop physical intuition for
these effects. Specific examples will be discussed.
1 This work was supported by startup funds from the Institute for Advanced Computational Science at Stony Brook University.
1:27PM B25.00008 Dynamic and static disorder in supported Pt nanoparticles: when static is
not static1 , FD VILA, JJ REHR, U. of Washington, AI FRENKEL, Stony Brook U. Supported Pt nanoparticles (NPs) exhibit anomalous properties
such as negative thermal expansion (NTE) and excessive disorder. Previous finite temperature DFT/MD simulations explain these properties,2 and show that
they arise from bonding heterogeneity both near and far from the support. Pt NPs also exhibit large, so-called static or low T disorder, that decreases with
increasing size. For small (0.9 nm) NPs, there is significant mean-square bond disorder 2 , and a fit to an Einstein model results in an anomalously high Einstein
temperature (TE =29825 K vs 179 K in bulk Pt), comparable to Pt-Pt bond strengths in the isolated Pt dimer, as well as an anomalous Gruneisen parameter.
To resolve these puzzles, we decompose the 2 obtained from DFT/MD runs into static, dynamic, and vibrational components. We find that the anomalous
behavior stems from a decrease in the so-called static part with increasing temperature, while the vibrational 2 behaves normally with TE 179 K. Finally,
we discuss the origin of the pseudo-static 2 and Gruneisen parameter, and their temperature dependence, in terms of zero-frequency behavior.
1 Supported by DOE grant DE-FG02-03ER15476, with computer support from DOE-NERSC.

2 F.D. Vila et al., Phys. Rev. B 78, 121404(R) (2008).
1:39PM B25.00009 The Diffusion Process in Small Particles and Brownian Motion , M. KHOSH-
NEVISAN, Ajman University of Science and Technology Albert Einstein in 1926 published his book entitled INVESTIGATIONS ON THE THEORY OF
THE BROWNIAN MOVEMENT. He investigated the process of diffusion in an undissociated dilute solution. The diffusion process is subject to Brownian
motion. Furthermore, he elucidated the fact that the heat content of a substance will change the position of the single molecules in an irregular fashion. In this
paper, I have shown that in order for the displacement of the single molecules to be proportional to the square root of the time, and for v2v1

dv
= dx , (where
R I
R 2
v1 and v2 are the concentrations in two cross sections that are separated by a very small distance ), ()d = I and 2
()d = D conditions

to hold, then equation (7a) D = 2D must be changed to = 2D . I have concluded that D = 2D is an unintended error, and it has not been
amended for almost 90 years in INVESTIGATIONS ON THE THEORY OF THE BROWNIAN MOVEMENT, 1926 publication.
1:51PM B25.00010 Fully quantum analysis of photosynthetic coherent energy absorption and
transfer1 , OMAR GAMEL, HERMAN CHAN2 , GRAHAM FLEMING, K. BIRGITTA WHALEY, University of California, Berkeley, WHALEY-FLEMING
TEAM We simulate coherent energy transfer in photosynthetic light harvesting complexes with a diverse array of factors not previously considered together.
We simulate both two level monomer and dimer systems being excited from the ground state through either thermal or coherent radiation. In doing so, we
investigate the additional effects of a phonon bath on the energy transfer and rise time, simulated via the hierarchy equations of motion (HEOM). We incorporate
an antiHermitian component to the Hamiltonian of varying magnitude, simulating excitation transfer to the unsimulated part of the extended system. We also
investigate the population rise time and subsequent transfer. We find that the phonon bath can invert the order of excitation of dimeric eigenstates.
1 O. G. and G. R. F. are supported by DOE grants DE-AC02-05CH11231 and DE-AC03-76F000098

2 Herman Chan is the first author in the publication, but not the presenting author

Session B26 DCP: Chemical Physics of Hydrogen Bonding II 289 - Teresa Head-Gordon, University of
California - Berkeley
11:15AM B26.00001 Water at silica/liquid water interfaces investigated by DFT-MD simu-
lations , MARIE-PIERRE GAIGEOT1 , LAMBE UMR8587 Universite dEvry val dEssonne This talk is dedicated to probing the microscopic structural
organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will
present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties
of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of
the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One
can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum
Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in
terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks
can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude
on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures.
1 Invited speaker
11:51AM B26.00002 Modulators of heterogeneous protein surface water dynamics , SONGI HAN,
Dept of Chemistry and Biochemistry and Dept of Chemical Engineering, University of California Santa Barbara The hydration water that solvates proteins
is a major factor in driving or enabling biological events, including protein-protein and protein-ligand interactions. We investigate the role of the protein surface
in modulating the hydration water fluctuations on both the picosecond and nanosecond timescale with an emerging experimental NMR technique known as
Overhauser Dynamic Nuclear Polarization (ODNP). We carry out site-specific ODNP measurements of the hydration water fluctuations along the surface
of Chemotaxis Y (CheY), and correlate the measured fluctuations to hydropathic and topological properties of the CheY surface as derived from molecular
dynamics (MD) simulation. Furthermore, we compare hydration water fluctuations measured on the CheY surface to that of other globular proteins, as well as
intrinsically disordered proteins, peptides, and liposome surfaces to systematically test characteristic effects of the biomolecular surface on the hydration water
dynamics. Our results suggest that the labile (ps) hydration water fluctuations are modulated by the chemical nature of the surface, while the bound (ns) water
fluctuations are present on surfaces that feature a rough topology and chemical heterogeneity such as the surface of a folded and structured protein.
In collaboration with: Ryan Barnes, Dept of Chemistry and Biochemistry, University of California Santa Barbara
12:27PM B26.00003 Enhanced Tetrahedral Order in Hydrophobic Hydration-Shells1 , DOR BEN-

AMOTZ, Purdue Univ The influence of oily molecules on water structure has long been a subject of speculation. Early thermodynamic evidence was
interpreted as indicating the formation of icebergs around oily molecules, while later simulations and neutron scattering studies found no evidence of such
structures. More recently, Raman multivariate curve resolution (Raman-MCR) studies of the OH stretch band of water in hydrophobic hydration-shells have
found evidence of both hydrogen bond strengthening and the formation of broken hydrogen bonds (dangling OH groups). Here we use Raman-MCR to show that
the enhanced tetrahedral order in cold liquid water, as well as in solid clathrate-hydrates, gives rise to the emergence of a peak near 200 cm1 whose intensity
is correlated with the OH stretch shoulder near 3200 cm1 . Moreover, we observe the same two correlated bands in the hydration-shells of oily molecules, thus
providing clear experimental evidence of enhanced tetrahedral order in hydrophobic hydration-shells.
1 NSF CHE-1464904
1:03PM B26.00004 Phosphate vibrations as reporters of DNA hydration , STEVEN CORCELLI, Univ of
Notre Dame The asymmetric phosphate stretch vibrational frequency is extraordinarily sensitive to its local solvent environment. Using density functional
theory calculations on the model compound dimethyl phosphate, the asymmetric phosphate stretch vibrational frequency was found to shift linearly with the
magnitude of an electric field along the symmetry axis of the PO2 moiety (i.e. the asymmetric phosphate stretch is an excellent linear vibrational Stark effect
probe). With this linear relationship established, asymmetric phosphate stretch vibrational frequencies were computed during the course of a molecular dynamics
simulation of fully hydrated DNA. Moreover, contributions to shifts in the frequencies from subpopulations of water molecules (e.g. backbone, minor groove,
major groove, etc.) were calculated to reveal how phosphate vibrations report the onset of DNA hydration in experiments that vary the relative humidity of
non-condensing (dry) DNA samples.
1:15PM B26.00005 First-Principles Molecular Dynamics Simulations of NaCl in Water: Per-

formance of Advanced Exchange-Correlation Approximations in Density Functional Theory , YI
YAO, YOSUKE KANAI, UNC-Chapel Hill Our ability to correctly model the association of oppositely charged ions in water is fundamental in physical
chemistry and essential to various technological and biological applications of molecular dynamics (MD) simulations. MD simulations using classical force fields
often show strong clustering of NaCl in the aqueous ionic solutions as a consequence of a deep contact pair minimum in the potential of mean force (PMF) curve.
First-Principles Molecular Dynamics (FPMD) based on Density functional theory (DFT) with the popular PBE exchange-correlation approximation, on the other
hand, show a different result with a shallow contact pair minimum in the PMF. We employed two of most promising exchange-correlation approximations,
B97xv by Mardiorossian and Head-Gordon (1) and SCAN by Sun, Ruzsinszky and Perdew (2), to examine the PMF using FPMD simulations. B97xv is highly
empirically and optimized in the space of range-separated hybrid functional with a dispersion correction while SCAN is the most recent meta-GGA functional
that is constructed by satisfying various known conditions in well-defined physical limits. We will discuss our findings for PMF, charge transfer, water dipoles,
etc. (1) Mardirossian, Narbe, and Martin Head-Gordon. Physical Chemistry Chemical Physics 16.21 (2014): 9904-9924. (2) Sun, Jianwei, Adrienn Ruzsinszky,
and John P. Perdew. Physical review letters 115.3 (2015): 036402.
1:27PM B26.00006 Computational Investigation of Surface Freezing in a Molecular Model of

Water , AMIR HAJI-AKBARI, Department of Chemical and Environmental Engineering, Yale University, PABLO DEBENEDETTI, Department of Chemical
and Biological Engineering, Princeton University Ice formation plays a pivotal role in atmospheric processes. Yet, its microscopic mechanism is difficult to
determine from experiments. One of the biggest unresolved questions about ice formation in the atmosphere is whether a vapor-liquid interface enhances or
suppresses freezing at its vicinity, a conundrum regarded as of the ten biggest unresolved questions about ice and snow [1]. Despite earlier suggestion that
ice formation must be enhanced at a free interface [2], the experimental evidence for and against it are inconclusive. In this work, we address this question
computationally and use a path sampling technique known as forward flux sampling to study the kinetics and mechanism of ice nucleation in freestanding
nanofilms of supercooled water modeled using the TIP4P/Ice force field, one of the best molecular models of water. We observe that nucleation is almost seven
orders of magnitude faster than the bulk in the film geometry. Yet, the nucleation process is homogeneous in nature, and starts not at the free surface, but
within an interior region of the film that favors the formation of double diamond cages, and therefore the cubic polymorph of ice. [1] Bartels-Rauch, Nature,
494, 27 (2013). [2] Tabazadeh, et al, PNAS, 99, 15873 (2002).
1:39PM B26.00007 Real space imaging of buckled tetramer and flat hexamer water cluster
on Au(111) surface: determine structures of water clusters on solid surface1 , ANNING DONG, LEI YAN,
LIHUAN SUN, XINYAN SHAN, YANG GUO, SHENG MENG, XINGHUA LU, Institute of Physics, Chinese Academy of Sciences, SF05 TEAM, SF10 TEAM
The configuration of hydrogen bond network in water clusters is important but there still exist debates. For example, a flat configuration of water hexamer
has been observed by scanning tunneling microscope (STM), whereas a buckled configuration is favored in density functional theory (DFT) simulation. One
of the difficulties in solving such puzzle is due to the lack of high-resolution images and controlled cluster reconstruction, especially for water clusters consists
of no more than 6 water molecules. Here we present low-temperature STM images of water clusters with unprecedented spatial resolution which clearly reveal
precise configurations of isolated water clusters on Au(111) surface. While water tetramers present a buckled configuration, water hexamers all features a
flat configuration, in which the apparent height of each water molecule is the same as the height of the two low-lying molecules in the buckled tetramer.
Transformations from a flat hexamer to buckled tetramer and pentamer are achieved by molecule manipulations, which illustrates the competition between
hydrogen bond interactions and van der Waals interactions. With combined DFT calculations, the features of hydrogen bond network and van der Waals
interactions in such a system are further determined.
1 National Science Foundation of China under grant no. 11174347, 61027011, and 61376100.
1:51PM B26.00008 Molecular structure and polarization of water interfaces: physical picture
from the hydrogen bonding of constrained geometry , SUCHEOL SHIN, ADAM WILLARD, Massachusetts Institute of
Technology In this talk, we highlight the fundamental relationship between hydrogen bonding and aqueous interfacial molecular polarization. We describe
this relationship, and how it is mediated by the density profile of water interface, in terms of a mean field model of interfacial hydrogen bonding. Specifically
the model can predict the orientational distribution of interfacial water molecules based on the anisotropic local density and given hydrogen bond geometry. We
demonstrate that the fluctuation in bond geometry at the interface is fairly different from that in the bulk environment and it is closely related with the mean
polarization and its mean fluctuation observed at the interface.

Session B27 FIAP: Semiconductors and the Hall Effect I. 290 - Jun Zhu, Penn State University
11:15AM B27.00001 Spin Mixing in GaAs Quantum Wells1 , WILLIAM MAYER, City College of New York, Graduate
Center CUNY, AREG GHAZARYAN, POUYAN GHAEMI, SERGEY VITKALOV, City College of New York, ALEXEY BYKOV, Institute of Semiconductor
Physics, Russia Transport properties of highly mobile 2D electrons are studied in symmetric GaAs quantum wells placed in titled magnetic fields. Quantum
positive magnetoresistance (QPMR) is observed in magnetic fields perpendicular to the 2D layer. Application of in-plane magnetic field produces a dramatic
decrease of the QPMR. This decrease correlates strongly with the reduction of the amplitude of Shubnikov de Haas resistance oscillations due to modification of
the electron spectrum via enhanced Zeeman splitting. Surprisingly no quantization of the spectrum is detected when the Zeeman energy exceeds the half of the
cyclotron energy suggesting an abrupt transformation of the electron spin-orbital dynamics. Observed angular evolution of QPMR implies strong mixing between
spin subbands. Theoretical estimations indicate that in the presence of spin-orbital interaction the elastic impurity scattering provides significant contribution
to the spin mixing in GaAs quantum wells at high filling factors.
1 Work was supported by NSF (DMR 1104503), NSF (EFRI 1542863) and Russian Foundation for Basic Research (Project N0. 14-02-01158)
11:27AM B27.00002 Gate-controlled tunneling of quantum Hall edge states in bilayer graphene
, JUN ZHU, JING LI, HUA WEN, Pennsylvania State University Controlled tunneling of integer and fractional quantum Hall edge states provides a powerful
tool to probe the physics of 1D systems and exotic particle statistics. Experiments in GaAs 2DEGs employ either a quantum point contact or a line junction
tunnel barrier. It is generally difficult to independently control the filling factors L and R on the two sides of the barrier. Here we show that in bilayer
graphene both L and R as well as their Landau level structures can be independently controlled using a dual-split-gate structure. In addition, the height of the
line-junction tunnel barrier implemented in our experiments is tunable via a 5th gate. By measuring the tunneling resistance across the junction RT we examine
the equilibration of the edge states in a variety of L /R scenarios and under different barrier heights. Edge states from both sides are fully mixed in the case of
a low barrier. As the barrier height increases, we observe plateaus in RT that correspond to sequential complete backscattering of edge states. Gate-controlled
manipulation of edge states offers a new angle to the exploration of quantum Hall magnetism and fractional quantum Hall effect in bilayer graphene.
11:39AM B27.00003 Controlling quantum Hall edge state interaction in a graphene pn junction
via device geometry modification , SON T. LE, JOSEPH HAGMANN, GUANGJUN CHENG, ANGELA HIGHT WALKER, NIKOLAI
KLIMOV, DAVID NEWELL, CURT RICHTER, The National Institute of Standards and Technology, JI UNG LEE, Suny Polytechnic, JUN YAN, University
of Massachusetts at Amherst, UNIVERSITY OF MASSACHUSETTS AT AMHERST COLLABORATION, SUNY POLYTECHNIC COLLABORATION, THE
NATIONAL INSTITUTE OF STANDARD AND TECHNOLOGY TEAM The electrostatic profile of a pn junction may determine the way quantized Landau
level (LL) edge states interact with each other [1,2]. Edge states at an electrostatically smooth junction are spatially further apart than those at a relatively abrupt
junction, which decreases the probability of edge states mixing. We present a way to control LL edge state interaction through device geometry modification.
A pnJ device with an electrostatic junction profile comparable to the one presented in [2] was experimentally fabricated and measured; however, it has a new
geometry that alters the LL edge state interaction. In this device, we observe the lowest and second lowest LL edge states mix with each other in the quantum
Hall regime. This ability to tune LL mixing opens up a new degree of freedom to fine tune quantum Hall resistance values for scalable resistance standard
application. [1] J. R. Williams, L. DiCarlo, and C. M. Marcus, Science 317, 638 (2007) [2] Nikolai N. Klimov, Son T. Le, et al., Phys. Rev. B: Rapid Comm.
(2015)
11:51AM B27.00004 Geometrically disordered network models, quenched quantum gravity,

and critical behavior at quantum Hall plateau transitions , ILYA GRUZBERG, The Ohio State University, ANDREAS
KLUMPER, WIN NUDING, Bergische Universitat Wuppertal, ARA SERDAKYAN, Yerevan Physics Institute Recent results for the critical exponent of the
localization length at the integer quantum Hall transition (IQHT) differ considerably between experimental (exp 2.38) and numerical (CC 2.6) values
obtained in simulations of the Chalker-Coddington (CC) network model. The difference is at least partially due to effects of the electron-electron interaction
present in experiments. Here we propose a mechanism that changes the value of even within the single-particle picture. We revisit the arguments leading to
the CC model and consider more general networks with structural disorder. Numerical simulations of the new model lead to the value 2.37. We argue that
in a continuum limit the structurally disordered model maps to free Dirac fermions coupled to various random potentials (similar to the CC model) but also to
quenched two-dimensional quantum gravity. This explains the possible reason for the considerable difference between critical exponents for the CC model and
the structurally disordered model. We extend our results to network models in other symmetry classes.
12:03PM B27.00005 Anti-levitation of Landau levels in vanishing magnetic fields1 , W. PAN, Sandia
National Labs, K.W. BALDWIN, K.W. WEST, L.N. PFEIFFER, D.C. TSUI, Princeton University Soon after the discovery of the quantum Hall effects in
two-dimensional electron systems, the question on the fate of the extended states in a Landau level in vanishing magnetic (B) field arose. Many theoretical
models have since been proposed, and experimental results remain inconclusive. In this talk, we report experimental observation of anti-levitation behavior of
Landau levels in vanishing B fields (down to as low as B 58 mT) in a high quality heterojunction insulated-gated field-effect transistor (HIGFET). We observed
that, in the Landau fan diagram of electron density versus magnetic field, the positions of the magneto-resistance minima at Landau level fillings =4, 5, 6
move below the traditional Landau level line to lower electron densities. This clearly differs from what was observed in the earlier experiments where in the
same Landau fan plot the density moved up. Our result strongly supports the anti-levitation behavior predicted recently. Moreover, the even and odd Landau
level filling states show quantitatively different behaviors in anti-levitation, suggesting that the exchange interactions, which are important at odd fillings, may
play a role.
1 SNL is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the
U.S. Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
12:15PM B27.00006 Strain-induced Landau Levels in arbitrary dimensions with an exact spec-
trum , STEPHAN RACHEL, ILJA GOETHEL, TU Dresden, DANIEL P. AROVAS, UC San Diego, MATTHIAS VOJTA, TU Dresden Certain non-uniform
strain applied to graphene flakes has been shown to induce pseudo-Landau levels in the single-particle spectrum, which can be rationalized in terms of a
pseudo-magnetic field for electrons near the Dirac points. However, this Landau level structure is in general approximate and restricted to low energies. Here
we introduce a family of strained bipartite tight-binding models in arbitrary spatial dimension d and analytically prove that their entire spectrum consists of
perfectly degenerate pseudo-Landau levels. This construction generalizes the case of triaxial strain on graphenes honeycomb lattice to arbitrary d; in d = 3 our
model corresponds to tetraxial strain on the diamond lattice. We discuss general aspects of pseudo-Landau levels in arbitrary d.
12:27PM B27.00007 Melting of a bubble solid in the presence of disorder probed by microwave
spectroscopy , LLOYD ENGEL, ANTHONY HATKE, BYOUNG MOON, National High Magnetic Field Laboratory, GEOFF GARDNER, JOHN WAT-
SON, Birck Nanotechnology Center, Purdue University, MICHAEL MANFRA, Department of Physics and Astronomy, and Station Q Purdue, Purdue University
Two dimensional electron systems can form several different types of solid phases. These solid phases are pinned by disorder and can exhibit a resonance in
their microwave or rf spectrum due to oscillation within the residual disorder potential. Here we examine the effect of intentional disorder doping in the quantum
well on the melting temperature of Wigner solids formed both of quasiparticles of the integer quantum Hall effect (IQHE) [1] and bubble and stripe phases
[2] in high Landau levels through changes in the microwave resonance intensity. We observe that the presence of disorder increases both the resonance peak
frequency and the melting temperature of the Wigner solids formed from quasiparticles of the IQHE but has limited effect on the bubble and stripe resonances.
[1] Chen et al., Phys. Rev. Lett. 93, 206805 (2004). [2] Lewis et al., Phys. Rev. Lett. 93, 176808 (2004).
12:39PM B27.00008 Study of possible electron heating induced by microwave excitation in

the GaAs/AlGaAs 2D electron system. , THARANGA NANAYAKKARA, RASANGA SAMARAWEERA, ZHUO WANG, BINUKA
GUNAWARDANA, Georgia State University, CHRISTIAN REICHL, WERNER WEGSCHEIDER, ETH-Zurich, 8093 Zurich, Switzerland, RAMESH MANI,
Georgia State University, ETH-ZURICH COLLABORATION, GEOROGIA STATE UNIVERSITY TEAM Under the steady state of microwave excitation,
there is a possibility of microwave induced electron heating in the two-dimensional electron system (2DES), due to absorption of energy from the radiation field.
Electron-phonon scattering in the 2DES can then dissipate this excess energy onto the host lattice. According to previous studies, the electron temperature,
longitudinal magnetoresistance, and energy absorption rate, show a non-monotonic variation with c /, where c is the cyclotron frequency, and is the
radiation frequency [1]. It is also known that the Shubnikov de Haas (SdH) oscillation amplitude is sensitive to the electron-temperature [2]. In our experiment,
we attempt to determine the effect of intense microwave photoexcitation on the resistance in a two-dimensional GaAs/AlGaAs electron system and try to
correlate the observed resistance changes with the electron temperature extracted from the SdH oscillations. [1] X. L. Lei and S. Y. Liu, Phys. Rev. B 72,
075345 (2005). [2] A. N. Ramanayaka, R. G. Mani, and W. Wegscheider, Phys. Rev. B 83, 165303 (2011).
12:51PM B27.00009 Quantum selection rules for electron backscattering in wide quantum
wells placed in tilted magnetic fields1 , SERGEY VITKALOV, City College of CUNY, WILLIAM MAYER, City College of New York,
Graduate Center CUNY, ALEXEY BYKOV, Institute of Semiconductor Physics, Russia The effect of dc electric field on transport of highly mobile two-
dimensional electrons is studied in wide GaAs single quantum wells placed in titled magnetic fields. The study shows resistance oscillates in perpendicular
magnetic field due to electric-field induced Landau-Zener transitions between quantum levels that correspond to geometric resonances between cyclotron orbits
and periodic modulation of electron density of states. Magnetic field tilt inverts these resistance oscillations. Surprisingly the strongest inverted oscillations are
observed at a tilt corresponding to nearly absent modulation of the electron density of states in the regime of magnetic breakdown of semiclassical electron
orbits. The effect reveals new quantum selection rules for elastic electron scattering in multi-subband electron systems leading to significant modification of the
electron backscattering [1]. [1] William Mayer, Sergey Vitkalov and A. A. Bykov, Phys. Rev. B 93, 245436 (2016)
1 Work was supported by NSF (DMR 1104503) and Russian Foundation for Basic Research (Project N0. 14-02-01158)
1:03PM B27.00010 Charge density wave with meronlike spin texture induced by a lateral
superlattice in a two-dimensional electron gas , RENE COTE, XAVIER BAZIER-MATTE, Univ of Sherbrooke The combined
effect of a lateral square superlattice potential and the Coulomb interaction on the ground state of a two-dimensional electron gas in a perpendicular magnetic
field is studied for different rational values of , the inverse of the number of flux quanta per unit cell of the external potential, at filling factor = 1 in Landau
level N = 0. When Landau level mixing and disorder effects are neglected, increasing the strength W0 of the potential induces a transition, at a critical strength
(c)
W0 , from a uniform and fully spin polarized state to a two-dimensional charge density wave (CDW) with a meronlike spin texture at each maximum and
minimum of the CDW. The collective excitations of this vortex-CDW are similar to those of the Skyrme crystal that is expected to be the ground state near
filling factor = 1. In particular, a broken U(1) symmetry in the vortex-CDW results in an extra gapless phase mode that could provide a fast channel for
the relaxation of nuclear spins. The average spin polarization Sz changes in a continuous or discontinuous manner as W0 is increased depending on whether
[1/2, 1] or [0, 1/2].
1:15PM B27.00011 Fractional Solitons in Excitonic Josephson Junctions , JUNG-JUNG SU, Dept. of
Electrophysics, National Chiao Tung University, YA-FEN HSU, National Center of Theoretical Science The Josephson effect is especially appealing because
it reveals macroscopically the quantum order and phase. Here we study this effect in an excitonic Josephson junction: a conjunct of two exciton condensates
with a relative phase 0 applied. Such a junction is proposed to take place in the quantum Hall bilayer (QHB) that makes it subtler than in superconductor
because of the counterflow of excitonic supercurrent and the interlayer tunneling in QHB. We treat the system theoretically by first mapping it into a pseudospin
ferromagnet then describing it by the Landau-Lifshitz-Gilbert equation. In the presence of interlayer tunneling, the excitonic Josephson junction can possess a
family of fractional sine-Gordon solitons that resemble the static fractional Josephson vortices in the extended superconducting Josephson junctions. Interestingly,
each fractional soliton carries a topological charge Q which is not necessarily a half/full integer but can vary continuously. The resultant current-phase relation
(CPR) shows that solitons with Q = 0 /2 are the lowest energy states for small 0 . When 0 > , solitons with Q = 0 /2 1 take place the polarity of
CPR is then switched.
1:27PM B27.00012 Strong electronic interaction and multiple quantum Hall ferromagnetic
phases in trilayer graphene , BISWAJIT DATTA, Department of Condensed Matter Physics and Materials Science (DCMPMS), Tata Institute
of Fundamental Research (TIFR), Mumbai, India, SANTANU DEY, Department of Astronomy and Astrophysics ,TIFR, Mumbai, India, ABHISEK SAMANTA,
Department of Theoretical Physics, TIFR, Mumbai, India, ABHINANDAN BORAH, DCMPMS, TIFR, Mumbai, India, HITESH AGARWAL, DCMPMS,TIFR,
Mumbai, India, KENJI WATANABE, TAKASHI TANIGUCHI, Advanced Materials Laboratory, National Institute for Materials Science, Japan, RAJDEEP
SENSARMA, Department of Theoretical Physics, TIFR, Mumbai, India, MANDAR DESHMUKH, DCMPMS,TIFR, Mumbai, India There is an increasing
interest in the electronic properties of few layer graphene as it offers a platform to study electronic interactions because the dispersion of bands can be tuned with
number and stacking of layers in combination with electric field. Here, we report evidence of strong electronic interactions and quantum Hall ferromagnetism
(QHF) seen in a dual gated ABA trilayer graphene sample. Due to high mobility (500,000 cm2 V1 s1 ) in our device compared to previous studies, we find
all symmetry broken states including =0 filling factor at relatively low magnetic field (6T). Activation measurements show that Landau Level (LL) gaps are
enhanced by interactions. Moreover, we observe hysteresis as a function of filling factor and spikes in the longitudinal resistance which, together, signal the
formation of QHF states at low magnetic field.
1:39PM B27.00013 Photovoltage detection of edge magnetoplasmon oscillations and giant

magnetoplasmon resonances in a two-dimensional hole system , JIAN MI, JIANLI WANG, International Center for
Quantum Materials, Peking University, LOREN N. PFEIFFER, KEN W. WEST, KIRK W. BALDWIN, Department of Electrical Engineering, Princeton University,
CHI ZHANG, International Center for Quantum Materials, Peking University In our high mobility p-type AlGaAs/GaAs two-dimensional hole samples, we
originally observe the Bperiodic oscillation induced by microwave (MW) in photovoltage (PV) measurements. In the frequency range of our measurements
(5 40 GHz), the period is inversely proportional to the microwave frequency (f ). The distinct oscillations come from the edge magnetoplasmon (EMP) in
the high quality heavy hole system. Simultaneously, we observe the giant plasmon resonance signals in our measurements on the shallow two-dimensional hole
system (2DHS).
1:51PM B27.00014 Electrostatically defined isolated domain wall in integer quantum Hall
regime as precursor for reconfigurable Majorana network1 , ALEXANDER KAZAKOV, GEORGE SIMION, Purdue
University, VALERY KOLKOVSKY, ZBIGNIEW ADAMUS, GRZEGORZ KARCZEWSKI, TOMASZ WOJTOWICZ, Institute of Physics, Polish Academy of
Sciences, YULI LYANDA-GELLER, LEONID ROKHINSON, Purdue University Development of a two-dimensional systems with reconfigurable one-dimensional
topological superconductor channels became primary direction in experimental branch of Majorana physics. Such system would allow to probe non-Abelian
properties of Majorana quasiparticles and realize the ultimate goal of Majorana research - topological qubit for topologically protected quantum computations. In
order to create and exchange Majorana quasiparticles desired system may be spin-full, but fermion doubling should be lifted. These requirements may be fulfilled
in domain walls (DW) which are formed during quantum Hall ferromagnet (QHF) transition when two Landau levels with opposite spin polarization become
degenerate. We developed a system based on CdMnTe quantum well with engineered placement of Mn ions where exchange interaction and, consequently, QHF
transition can be controlled by electrostatic gating [1]. Using electrostatic control of exchange we create conductive channels of DWs which, unlike conventional
edge channels, are not chiral and should contain both spin polarizations. We will present results on the formation of isolated DWs of various widths and discuss
their transport properties. [1] A. Kazakov, et al., Phys. Rev. B 94, 075309 (2016).
1 Department of Defence Office of Naval research Award N000141410339
2:03PM B27.00015 Bosonic integer quantum Hall effect as topological pumping , MASAYA NAKAGAWA,
Department of Physics, Kyoto University, SHUNSUKE FURUKAWA, Department of Physics, Univerisity of Tokyo Topological pumping, originally proposed
by Thouless, is a remarkable manifestation of topological nature of quantum states in transport phenomena. The Thouless pumping is induced by an adiabatic
cycle of Hamiltonian of non-interacting fermions, and the total current during one cycle is given by the Chern number in parameter space which shares the
same origin as the integer quantum Hall effect. Thus, a natural question is whether the connection between the topological pumping and the quantum Hall
effect is also held in interacting systems. In this talk, we construct a novel interaction-induced topological pump corresponding to the bosonic integer quantum
Hall (BIQH) state, which is a typical example of two-dimensional symmetry-protected topological phases of interacting bosons. The construction is based on a
quasi-one-dimensional limit of quantum Hall states on a thin torus, and the resulting one-dimensional limit of the BIQH state is identified as the Haldane phase
composed of two-component bosons which form effective spin-1 degrees of freedom. We also interpret the topological pumping by using the Berry phase of the
topological Haldane phase under twisted boundary conditions.

Session B28 FIAP: Semiconductors: Thermal Transport and Characterization 291 - Matt Kim,
QuantTera
11:15AM B28.00001 Exploiting non-local analysis of lattice thermal conductivity1 , PHILIP B. ALLEN,
Stony Brook University Small Q phonons have very slow relaxation rates 1/Q . This causes the heat current j(x) to depend on the temperature gradient
dT (x0 )/dx0 at long distances |x x0 |. In a homogeneous crystal, the Fourier-space representation j(q) = (q)dT /dx(q) is helpful; I use this to analyze
simulations23 of GaN thermal conductivity. The Peierls-Boltzmann equation in relaxation time approximation gives a formula for (q). Using a Debye model,
explicit results p (q) are found for models where 1/Q Qp . Numerics often gives exponents p to be 2, 3, or 4. When p = 2, 2 (q) 0 C q. This shows

that simulations on samples of size L should be extrapolated by plotting (L) versus 1/ L. For exponent p 3, (q) diverges as q 0, which means that
(L) diverges as L . An improved analysis is described, which uses Callaways version of the relaxation time approximation, treating N and U processes
separately.
1 US DOE Grant No. DE-FG02- 08ER46550

2 X. W. Zhou et al., Phys. Rev. B 79, 115201 (2009).
3 Z. Liang et al., J. Appl. Phys. 118, 125104 (2015).
11:27AM B28.00002 A first-principles Green-Kubo method for thermal conductivity , JUN KANG,
LIN-WANG WANG, Materials Sciences Division, Lawrence Berkeley National Laboratory Green-Kubo (G-K) method is widely used to calculate the thermal
conductivity of materials. In this method, the thermal conductivity is related to the time correlation function of heat current. Up to date, the application of the
G-K formalism is mostly limited in molecular dynamic (MD) calculations based on classic force-field. The combination of the G-K method with more accurate
density functional theory (DFT) calculations is prevented by two issues: (i) the energy on each atom is needed to calculate the heat current and (ii) the heat
current in the original G-K formalism is ill-defined for a periodic system. In this work, we address the two issues and develop a first-principles G-K method.
We obtain an energy density based on the total energy formalism in DFT, and decompose it into each atom by using the charge density of the corresponding
isolated atom as a weight function. For the calculation of heat current, we divide each MD step into two sub-steps, and create boundaries with zero heat current
in each sub-step. The heat current within the boundaries is well defined and can be properly calculated. Finally we apply the proposed method to liquid argon.
The results agree well with those obtained from classic MD calculations, indicating the validity of our method.
11:39AM B28.00003 Scattering phase space and Brillouin zone integrations toward under-
standing phonon thermal transport properties1 , LUCAS LINDSAY, Oak Ridge National Laboratory Phonon-phonon inter-
actions arising from lattice anharmonicity most often provide the dominant resistance for thermal energy transfer in semiconductors and insulators. These
interactions are governed by fundamental energy and crystal momentum conservation conditions, which define the amount of scattering available to phonons,
and thus dictate mode lifetimes and thermal conductivity (k). This work will discuss how various aspects of phonon dispersions determine phase space and k,
specifically applied to light atom materials: LiH and LiF. Also, various Brillouin zone integration schemes used to define this phase space and other phonon
properties will be discussed, for example, as they are applied to calculate k accumulation with mean free path for Si and MgO.
1 L.
L. acknowledges support from the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering
Division for work done at ORNL.
11:51AM B28.00004 Phonon thermal transport in 2H, 4H and 6H silicon carbide from first
principles , NAKIB PROTIK, Boston College, ANKITA KATRE, CEA-Grenoble, LUCAS LINDSAY, Oak Ridge National Laboratory, JESUS CARRETE,
CEA-Grenoble, B. DONGRE, G.K.H. MADSEN, Technical University of Vienna, NATALIO MINGO, CEA-Grenoble, DAVID BROIDO, Boston College Silicon
carbide (SiC) is widely used in electronic devices, in part because its high thermal conductivity helps prevent hot spots to maintain uniform device operating
temperatures. Here we present ab initio calculations of the in-plane and cross-plane thermal conductivities, kin and kout , of the hexagonal SiC polytypes, 2H,
4H and 6H. These calculations combine a full solution of the phonon Boltzmann equation with accurate determination of interatomic force constants from
density functional theory. Generally, kout values are found to be smaller than kin values for a given polytype. Both kin and kout decrease with increasing n in
nH SiC. This finding is contrary to previous measurements, which showed 4H SiC having lower k than 6H SiC [1]. Specific comparisons will be made to existing
measured and calculated results. We will also discuss the formation of defects, and their effect on thermal conductivity. [1] D. T. Morelli, J. P. Heremans, C.
P. Beetz, W. S. Yoo, and H. Matsunami, Appl. Phys. Lett. 63, 3143 (1993); Rusheng Wei, et al., J. Appl. Phys. 113, 053503 (2013).
12:03PM B28.00005 Thermoelectric transport in two-dimensional giant Rashba systems , CONG

XIAO, Univ of Texas, Austin, DINGPING LI, ZHONGSHUI MA, Peking University, QIAN NIU, Univ of Texas, Austin Thermoelectric transport in strongly
spin-orbit coupled two-dimensional Rashba systems is studied using the analytical solution of the linearized Boltzmann equation. To highlight the effects of
inter-band scattering, we assume point-like potential impurities, and obtain the band-and energy-dependent transport relaxation times. Unconventional transport
behaviors arise when the Fermi level lies near or below the band crossing point (BCP), such as the non-Drude electrical conducivity below the BCP, the failure
of the standard Mott relation linking the Peltier coefficient to the electrical conductivity near the BCP, the enhancement of diffusion thermopower and figure
of merit below the BCP, the zero-field Hall coefficient which is not inversely proportional to and not a monotonic function of the carrier density, the enhanced
Nernst coefficient below the BCP, and the enhanced current-induced spin-polarization efficiency.
12:15PM B28.00006 Phonon-defect scattering and thermal transport in semiconductors: de-

veloping guiding principles1 , CARLOS POLANCO, LUCAS LINDSAY, Materials Theory Group, Oak Ridge National Laboratory First
principles calculations of thermal conductivity have shown remarkable agreement with measurements for high-quality crystals. Nevertheless, most materials
contain defects that provide significant extrinsic resistance and lower the conductivity from that of a perfect sample. This effect is usually accounted for with
simplified analytical models that neglect the atomistic details of the defect and the exact dynamical properties of the system, which limits prediction capabilities.
Recently, a method based on Greens functions was developed to calculate the phonon-defect scattering rates from first principles. This method has shown the
important role of point defects in determining thermal transport in diamond and boron arsenide, two competitors for the highest bulk thermal conductivity.
Here, we study the role of point defects on other relatively high thermal conductivity semiconductors, e.g., BN, BeSe, SiC, GaN and Si. We compare their first
principles defect-phonon scattering rates and effects on transport properties with those from simplified models and explore common principles that determine
these. Efforts will focus on basic vibrational properties that vary from system to system, such as density of states, interatomic force constants and defect
deformation.
1 Research supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.
12:27PM B28.00007 Anomalous thermal Hall effect in a disordered Weyl ferromagnet , ATSUO
SHITADE, RIKEN Center for Emergent Matter Science Thermal Hall effect is a heat analog of the Hall effect, namely, the heat current flows perpendicular
to a temperature gradient. According to the Wiedemann-Franz law, the Lorenz ratio Lij ij /T ij goes to the universal Lorenz number L0 2 kB 2 /3e2
as T 0, in which ij and ij are the electric and thermal (Hall) conductivities and T is temperature. At finite temperature, we can investigate effects of
inelastic scattering by the breakdown of the Wiedemann-Franz law. In spite of its usefulness, it is theoretically difficult to calculate T xy because it is not
expressed by the Kubo formula T xy alone but is corrected by the heat magnetization 2MQz . Recently, I found a gravitational vector potential coupled to the
energy current and established the Keldysh formalism to calculate T xy and 2MQz even in disordered or interacting systems [1]. Here I apply this formalism
to a disordered Weyl ferromagnet which exhibits the anomalous (thermal) Hall effect. I first quantum-mechanically calculate ij and T ij on an equal footing
and reproduce the Wiedemann-Franz law. This is the first step towards a unified theory of the anomalous Hall effect at finite temperature, in which inelastic
scattering by magnons is relevant. [1] A. Shitade, Prog. Theor. Exp. Phys. 2014, 123I01 (2014).
12:39PM B28.00008 Measuring the Thermal Hall Effect with Oxygen-18 Annealed Strontium
Titanate Capacitive Thermometry , COLIN TINSMAN, ZIJI XIANG, GANG LI, FAN YU, TOMOYA ASABA, BENJAMIN LAWSON,
LU CHEN, LU LI, Univ of Michigan - Ann Arbor The thermal Hall effect shows promise as a method for characterizing materials with novel physics.
However, measurements of the thermal Hall effect are challenging to make since widely used methods of thermometry display magnetic field dependence at low
temperature. In order to make accurate measurements of temperature in high magnetic fields, we have developed thermometers using strontium titanate (STO),
which has an increasing dielectric constant at low temperature to a tendency towards ferroelectricity. Although ferroelectric order is destroyed in STO at low
temperature by quantum fluctuations, the introduction of oxygen-18 into the material by high temperature annealing has been shown to induce a ferroelectric
transition at finite temperature. This allows us to tune the low-temperature behavior of the dielectric constant to create a thermometer with little magnetic
field dependence below 1.5 K. We also show our preliminary work on making thermal Hall measurements using these thermometers.
12:51PM B28.00009 Photo-excited charge carrier suppress sub-terahertz phonon mode in sili-
con at room temperature1 , BOLIN LIAO, California Institute of Technology, ALEXEI MAZNEV, KEITH NELSON, GANG CHEN, Massachusetts
Institute of Technology There is a growing interest in the mode-by-mode understanding of electron and phonon transport for improving energy conversion
technologies, such as thermoelectrics and photovoltaics. Whereas remarkable progress has been made in probing phonon-phonon interactions, it has been a
challenge to directly measure electron-phonon interactions at the single-mode level, especially their effect on phonon transport above cryogenic temperatures.
Here we use three-pulse photoacoustic spectroscopy to investigate the damping of a single sub-terahertz coherent phonon mode by free charge carriers in
silicon at room temperature. Building upon conventional pump-probe photoacoustic spectroscopy, we introduce an additional laser pulse to optically generate
charge carriers, and carefully design temporal sequence of the three pulses to unambiguously quantify the scattering rate of a single phonon mode due to
the electron-phonon interaction. Our results confirm predictions from first-principles simulations and indicate the importance of the often-neglected effect of
electron-phonon interaction on phonon transport in doped semiconductors.
1 Thiswork is supported by S3TEC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Basic Energy Sciences,
under Award No. DE-FG02-09ER46577.
1:03PM B28.00010 Spectroscopy of hot carriers in InAs based multi quantum wells for solar
cells applications1 , B. A. MAGILL, M. A. MEEKER, R. H. MUDIYANSELAGE, Virginia Tech, A. MESSAGER, Ecole Polytechnique, France ,
V. R. WHITESIDE, I. R. SELLERS, S. VIJEYARAGUNATHAN, M. B. SANTOS, University of Oklahoma, G. A. KHODAPARAST, Virginia Tech In hot
carrier solar cells (HCSC), phonons created by incident photons with energies greater than the band gap of the material are reabsorbed by the photo-excite
carriers, resulting in an increase in the conversion efficiency of the device. If the phonons are to be reabsorbed the absorber material needs to have phonon
lifetime longer than the carrier lifetimes and the contacts need to be energy sensitive, allowing the carriers to be extracted only over a narrow energy range,
thus minimizing energy transfer through carrier cooling. In this talk we present PL measurements of InAs/AlAs0.84 Sb0.16 multi quantum wells (designed to
decouple phonon-mediated reaction of the hot carriers through spatial separation of the created charge carriers), as a function of wavelength, intensity, and
temperature over a range of 1.4 to 2.1 microns. We compare our results to computational models of the band structure in these materials to answer which
layers in the multi quantum well devices the charge carriers reside in, to both refine our current theoretical models for this system and give insight in designing
new generations of HCSC based on type II semiconductor transitions.
1 Supported by AFOSR-grant FA9550-14-1-0376 and NSF ECCS 1610062.
1:15PM B28.00011 Evidence for phase transition in the incoherent lattice fluctuations, lattice
distortion and local microstructure of pure and implanted SrTiO3 , KALYAN SASMAL, WEI-KAN CHU, Texas
Center for Superconductivity & Department of Physics, University of Houston, TX, USA Low temp Rutherford Backscattering Spectrometry-Axial Ion
Channeling used to probe displacive structural phase transition (PT) & Jahn-Teller (JT) lattice distortion in perovskite SrTiO3 . It provides direct evidence
of incoherent lattice fluctuations as function of temp across non-ferroelectric (FE) 2nd order antiferrodistortive cubic to body-centered tetragonal structural
PT at Curie-Weiss T0 =105 K, caused by antiphase tilting of TiO6 octahedra by minimizing Gibbs free energy, opens bandgap & weakens FE instability by
reducing cross gap hybridization. Defects in semiconducting SrTiO3 narrows large band gap & raises Fermi level into conduction band & ensures conductivity.
JT effect occur for degenerate filled & empty molecular orbitals. Critical channeling angle c & ratio of minima of angular RBS-ICh spectral yield min for
Sr & Ti sublattices determine JT lattice distortion in transition element (Fe, Cr etc.) implanted SrTiO3 . Similar 1/2 values for Sr sublattice indicates no
displacement of Sr. Distortion of Ti sublattice infers implanted Fe & Cr is actually located in Ti positions but not in interstitial positions. Temp dependence of
Thermal vibrational amplitudes of Sr & Ti also displacements of Ti4+ are calculated based on Linhards continuum model. Implanted SrTiO3 shows a minor
tetragonal phase corresponds to lattice expansion along c-axis & its not randomly oriented. Local microstructure & atomic distortions studied with HR-TEM
(FIB prepared), XPS, GID-XRD & Raman Scattering.
1:27PM B28.00012 Study of Thermal Properties of FeRh Across First-order Magnetic Phase
Transition , GAOHUA ZHU, Toyota Research Institute of North America, QIYE ZHENG, University of Illinois Urbana Champaign, KHOA VO, DEBASISH
BANERJEE, Toyota Research Institute of North America, DANIEL SHOEMAKER, DAVID CAHILL, University of Illinois Urbana Champaign, UNIVERSITY OF
ILLINOIS URBANA CHAMPAIGN TEAM, TOYOTA RESEARCH INSTITUTE OF NORTH AMERICA TEAM The B2-ordered intermetallic compound FeRh
exhibits a first-order phase transition from antiferromagnetic (AFM) order to ferromagnetic (FM) order near room temperature, which makes it an attractive
material for both fundamental and applied study. Remarkably, the AFM to FM metamagentic transition is also accompanied by large increase in the electrical
conductivity and an abrupt expansion in the lattice structure. The corresponding thermal conductivity change caused by the magnetic transition has never been
reported. In this study we investigate AFM to FM transition induced thermal transport property change. The FeRh samples were prepared by arc melting and
the thermal conductivity was measured by time-domain thermoreflectance (TDTR). We will discuss interplay of lattice and electronic components of thermal
conductivity across the magnetic transition.
1:39PM B28.00013 An Inelastic X-ray Study of the Ferroelectric Phase Transition in SnTe1
, CHRISTOPHER ONEILL, DMITRY SOKOLOV, ANDREAS HERMANN, School Of Physics University of Edinburgh, ALEXEI BOSSAK, ID28, ESRF, 71
Avenue des Martyrs, Grenoble, France, CHRISTOPHER STOCK, ANDREW HUXLEY, School Of Physics University of Edinburgh SnTe was originally studied
in the context of lattice vibrations in diatomic lattices [1]. There has been a recent renewal of interest due to its identification as a crystalline topological
insulator, which is related to its room temperature fcc rocksalt structure [2]. However, the material undergoes a phase transition to a rhombohedral structure
upon cooling, strongly affecting its topological states. While the transition is predicted to be a displacive ferroelectric transition, no ferroelectric response has
previously been seen due to free carrier screening. We report inelastic x-ray measurements showing the low energy transverse-optic phonon soften to near zero
energy at the structural transition [3]. Importantly, the energy of this mode increases again at temperatures below the transition temperature, proving SnTe
undergoes a ferroelectric displacement. Density functional calculations that account for the ferroelectric transition and phonon linewidth changes consistent
with anharmonic coupling will also be discussed. [1] G. S. Pawley, W. Cochran, R. A. Cowley, and G. Dolling, Phys. Rev. Lett. 17, 753 (1966). [2] T. Hsieh,
H. Lin, et al. Nat Comm 3, 982 (2012). [3] C.D. ONeill, D. Sokolov, A. Hermann, A. Bossak, C. Stock and A.D. Huxley. (submitted)
1 Support from the Royal Society (ADH), EPSRC EP/J00099X (CON) and EP/I031014 (ADH) and CarnegieTrust (C.S.)
1:51PM B28.00014 First principles investigation of the structural, dynamical, dielectric prop-
erties of kesterite, stannite and PMCA phases of Cu2 ZnSnS4 , SRIRAM POYYAPAKKAM RAMKUMAR, YANNICK
GILLET, ANNA MIGLIO, MICHIEL J. VAN SETTEN, XAVIER GONZE, GIAN-MARCO RIGNANESE, Univ Catholique de Louvain Cu2 ZnSnS4 (CZTS)
is a promising material as an absorber in photovoltaic applications. The measured efficiency, however, is far from the theoretically predicted value for the
known CZTS phases. To improve the understanding of this discrepancy we investigate the structural, dynamical, and dielectric of the three main phases of
CZTS (kesterite, stannite, and PMCA) using density functional perturbation theory (DFPT). The effect of the exchange-correlation functional on the computed
properties is analyzed. A qualitative agreement of the theoretical Raman spectrum with measurements is observed. However, none of the phases correspond
to the experimental spectrum within the error bar that is usually to be expected for DFPT. This corroborates the need to consider cation disorder and other
lattice defects extensively in this material.

Session B29 COM: Frontiers in Computational Materials Science 292 - Alfredo Alexander-Katz, Mas-
sachusetts Institute of Technology
11:15AM B29.00001 Nonlinear machine learning in soft materials engineering and design1 ,
ANDREW FERGUSON, University of Illinois at Urbana-Champaign The inherently many-body nature of molecular folding and colloidal self-assembly makes
it challenging to identify the underlying collective mechanisms and pathways governing system behavior, and has hindered rational design of soft materials with
desired structure and function. Fundamentally, there exists a predictive gulf between the architecture and chemistry of individual molecules or colloids and
the collective many-body thermodynamics and kinetics. Integrating machine learning techniques with statistical thermodynamics provides a means to bridge
this divide and identify emergent folding pathways and self-assembly mechanisms from computer simulations or experimental particle tracking data. We will
survey a few of our applications of this framework that illustrate the value of nonlinear machine learning in understanding and engineering soft materials: the
non-equilibrium self-assembly of Janus colloids into pinwheels, clusters, and archipelagos; engineering reconfigurable digital colloids as a novel high-density
information storage substrate; probing hierarchically self-assembling -conjugated asphaltenes in crude oil; and determining macromolecular folding funnels from
measurements of single experimental observables. We close with an outlook on the future of machine learning in soft materials engineering, and share some
personal perspectives on working at this disciplinary intersection.
1 We
acknowledge support for this work from a National Science Foundation CAREER Award (Grant No. DMR-1350008) and the Donors of the American
Chemical Society Petroleum Research Fund (ACS PRF 54240-DNI6).
11:51AM B29.00002 Using density functional theory to solve complex problems: from liquid
water to dark matter , MARIVI FERNANDEZ SERRA, State Univ of NY- Stony Brook In this talk I will review our current efforts on on
understanding the physics of liquid water and the interaction of water with functional semiconductor surfaces using ab initio molecular dynamics methods. I will
present the state of the art of current simulations and the challenges we face, focusing on two specific problems: the description of electron-electron interactions
using semilocal density functionals and the role of nuclear quantum effects. I will finish the talk introducing our work in the field of dark matter detection,
showing how electronic structure theory is a tool that can easily be used by high energy theorists to evaluate their predictions about the interactions of dark
matter particles with electrons in solids, opening a bridge between two otherwise very distant communities.
12:27PM B29.00003 Quantum Monte Carlo in Materials Science: Electronic Structure1 , WILLIAM
LESTER, JR, University of California, Berkeley Background on quantum Monte Carlo for the electronic structure of molecular systems will be presented.
Aspects of the computational algorithm will be discussed. Selected applications will be described to provide insight on the capability of the method.
1 *Calculations were carried out at the U. S. National Energy Research Supercomputer Center (NERSC).
1:03PM B29.00004 Pushing the Envelope Beyond Standard Density Functional Theory for
Simulations of Zero Emission Energy Materials , EMILY CARTER, Princeton University This talk will provide an update into
two quantum mechanics techniques that my group has been developing over the past 20 years: embedded correlated wavefunction theory and orbital-free density
functional theory (OF-DFT). The first technique locally refines the electronic structure beyond standard DFT and can be used to study localized phenomena
such as charge transfer or excited states where standard DFT approximations are inaccurate. The correlated wavefunction methods treat electron exchange
exactly and electron correlation systematically, leading to very accurate predictions. The embedding potential is derived from optimized effective potential theory
and is formally unique and exact. Examples will be given from our recent efforts to design plasmonic nanocatalysts that can use visible light to break chemical
bonds that conventionally use energy from fossil fuels to do so. The second technique is aimed at much larger sample sizes, in order to compute properties
involving larger-length-scale features. OF-DFT solves directly for the electron density no wavefunctions and therefore can be made (quasi)linear scaling with
a small prefactor. Because of the lack of wavefunctions, electron kinetic energy must be evaluated using a density functional; we have developed many over the
years that obey exact limits for certain classes of materials. Here we will give examples of our work studying properties of (i) complex lightweight metal alloys,
which could improve fuel efficiency if used in vehicle construction, and (ii) liquid metals under consideration as first wall materials in fusion reactors.
1:39PM B29.00005 Machine Learning for Materials and Chemicals Discovery. , ALAN ASPURU-GUZIK,
Harvard University In this talk, I will discuss the recent progress of my research group in machine learning. In particular, I will discuss the use of regression
and generative models for the discovery of novel materials in a variety of spaces including organic light emitting diodes and organic flow batteries. I will review
the challenges and opportunities for the design of materials using high-throughput methods.
Session B30 DMP: Emerging 2D Materials: Phosphorene, Silicene, and Beyond 293 - Andrew
Mannix, Northwestern University
11:15AM B30.00001 Black Phosphorus/Phosphorene and Beyond1 , PEIDE YE, Purdue University Black
phosphorus (BP) and its monolayer form phosphorene have been intensively studied due to its layered structure, high mobility, direct bandgap, and have great
potentials in optical and electronic applications. In this talk, we review the rapid progress in the field, in particular, the recent demonstration of high performance
BP transistors with drain current approaching 1A/mm with BN/Al2 O3 top gate and the observation of the negative Poissons ratio under strain due to its
unique puckered atomic structures. Air stability of BP/phosphorene is still a big concern for application driven research, although great efforts and significant
progress have been made by BN and/or Al2 O3 passivation in controlled environment. Here, we also introduce a new van der Waals material which has high
mobility, direct bandgap as BP/phosphorene plus its excellent air stability. Fundamental studies of its transport, optical, and mechanical properties will be
presented. We acknowledge the close and fruitful collaborations with AFRL, TSMC and Prof. Xu, Prof. Lundstrom, Prof. Wus groups at Purdue University.
1 The author acknowledge the funding support from AFOSR/NSF EFRI 2DARE Program, ARO, SRC.
11:51AM B30.00002 Defects and doping in phosphorene1 , ALEXANDRA CARVALHO, ANTONIO CASTRO NETO,
National University of Singapore Defects and doping in phosphorene Most two-dimensional materials are unintentionally doped, due to the growth process or
as a result of the interaction with the atmosphere or with other device components. Phosphorene is known to be normally p-type, nevertheless it can be used
as a channel material for ambipolar field effect transistors able to operate both in the n- and p-type regimes. In this talk, we analyze how single vacancies and
tin can contribute to the p-type conductivity in phosphorene. We will also consider the different stages of interaction with oxygen and how oxygen defects can
be stabilized and deactivated. We will suggest how copper and alkali metals can be used to compensate the p-type conductivity or convert it to n-type. Finally,
we will suggest how point defects can be used to engineer a sizable spin-orbit splitting in phosphorene, where it is otherwise practically undetectable.
1 Funded by the Singapore National Research Foundation
12:03PM B30.00003 Patterning and Thinning of Black Phosphorus with Scanning Probe
Nanolithography1 , XIAOLONG LIU, KAN-SHENG CHEN, SPENCER WELLS, ITAMAR BALLA, JIAN ZHU, JOSHUA WOOD, MARK HERSAM,
Northwestern Univ Two-dimensional (2D) black phosphorus (BP) has attracted significant interest due to its desirable electronic and optical properties.
The preparation of thin BP layers primarily relies on exfoliation without precise control over flake size and thickness. We take advantage of the high chemical
reactivity of BP in ambient conditions to realize patterning and layer-by-layer thinning of BP with conductive atomic force microscopy. It allows BP flakes to be
locally patterned with lateral spatial resolution down to the 10 nm scale. The locally oxidized phosphorus getters environmental water, resulting in a liquid-phase
patterning byproduct that is easily removed by water rinsing. We further demonstrate an alternating current bias method that enables direct patterning of BP
on dielectric substrates for device fabrication. Using this method, BP field-effect transistors with patterned channels show significant improvement in current
modulation by up to a factor of 50. The generality of this patterning method suggests that it can be extended to other 2D materials, thereby facilitating
fundamental research and device prototyping (X. Liu, M. C. Hersam, et al. Advanced Materials, 2016, DOI: 10.1002/adma.201604121).
1 The experimental work was supported by the Office of Naval Research (Grant No. ONR N00014-14-1-0669)
12:15PM B30.00004 The evolution of electronic structures in few-layer black phosphorus by

infrared spectroscopy. , GUOWEI ZHANG, Fudan Univ, ANDREY CHAVES, Universidade Federal do Cear, SHENYANG HUANG, CHAOYU
SONG, Fudan Univ, TONY LOW, University of Minnesota, HUGEN YAN, Fudan Univ Black phosphorus (BP) is a newly discovered two-dimensional material
with puckered lattice structures, exhibiting many intriguing properties, such as tunable direct bandgap, in-plane anisotropy and relatively high carrier mobility.
In this work, we report the first systematic infrared study of mechanically exfoliated few-layer BP using FTIR (Fourier transform infrared spectrometer), with
thickness ranging from 2 to 15 layers and photon energy spanning from 0.25 to 1.36 eV. Each few-layer BP exhibits a thickness-dependent unique infrared
spectrum with a series of absorption resonances, which reveals the underlying electronic structure evolution and serves as an IR fingerprint. The evolution of
electronic structures in few-layer BP is well understood within the framework of a tight binding model. Our study paves the way for BP applications in infrared
optoelectronics.
12:27PM B30.00005 Synthesis and Growth Mechanism Investigation for Black Phosphorus ,
XIAOYUAN LIU, SHENG LI, Department of Physics, The University of Texas at Dallas, Richardson, TX 75080, QINGKAI YU, Ingram School of Engineering,
Texas State University at San Marcos, San Marcos, TX 78666, BING LV, Department of Physics, The University of Texas at Dallas, Richardson, TX 75080,
BING LVS TEAM, QINGKAI YU COLLABORATION The recent successful synthesis of black phosphorus (BP) at lower pressure rather than historically high
pressure Bridgman method through mineralizer-assisted reactions, and the prevailing properties that BP displayed, have warranted some more detail investigation
for the growth mechanism of BP, as well as optimization of the synthetic routes for better quality and higher yield. We therefore carried out systematical studies
to unravel the role of those mineralization additives during the BP growth, tentatively suggested a likely growth mechanism, and more importantly, pointed out
some directions for further growth of BP with controllable thickness.
12:39PM B30.00006 Unusually stable helical coil allotrope of phosphorus1 , DAVID TOMANEK, DAN LIU,
JIE GUAN, Michigan State University, JINGWEI JIANG, Peking University We have identified an unusually stable helical coil allotrope of phosphorus. Our
ab initio density functional theory calculations indicate that the uncoiled, isolated straight 1D chain is equally stable as a monolayer of black phosphorus dubbed
phosphorene. The coiling tendency and the attraction between adjacent coil segments add an extra stabilization energy of 12 meV/atom to the coil allotrope,
similar in value to the 16 meV/atom inter-layer attraction in bulk black phosphorus. Thus, the helical coil structure is essentially as stable as black phosphorus,
the most stable phosphorus allotrope known to date, and has a direct fundamental band gap similar to that of phosphorene monolayer structures. With an
optimum radius of 2.4 nm, the helical coil of phosphorus may fit well and even form inside wide carbon nanotubes.
1 Supported by the NSF/AFOSR EFRI 2-DARE grant number #EFMA-1433459.

12:51PM B30.00007 Half-layer-by-half-layer growth of a blue phosphorene monolayer on the
GaN(001) substrate1 , JIANG ZENG2 , PING CUI, ZHENYU ZHANG, Univ of Sci & Tech of China Black phosphorene (BlackP), consisting
of a vertically corrugated yet single layer of phosphorus atoms, is a latest member of the expanding two-dimensional (2D) materials family with high carrier
mobility and immense application potentials. Blue phosphorene (BlueP), an allotrope of BlackP with appealing properties of its own, consists of a more flatly
arranged layer of phosphorus atoms. To date, direct growth of either BlackP or BlueP remains a daunting challenge. Using first-principles approaches, here we
establish a novel kinetic pathway for fabricating BlueP via epitaxial growth. Our systematic energetic studies reveal that both BlackP and BlueP monolayers
can be readily stabilized on Cu(111), Au(111), and GaN(001) substrates, but with contrasting thermodynamic stabilities. The semiconducting GaN(001) is
further shown to be superior for fabricating BlueP, through an intriguing half-layer-by-half-layer (HLBHL) growth mechanism. Within this scheme, the GaN(001)
surface is first preferentially covered by a half layer of phosphorus adatoms, followed by the addition of the other half. Once formed, such a BlueP monolayer is
thermodynamically stable, as tested using ab initio molecular dynamics simulations.
1 Supported by NSF of China

2 Beijing Computational Science Research Center, China
1:03PM B30.00008 Templating sharp molecular-like states using domain boundaries of the
2D material silicene on ZrB2 , CYRUS F. HIRJIBEHEDIN, BEN WARNER, TOBIAS G. GILL, University College London (UCL), UK,
VASILE CACIUC, NICOLAE ATODIRESEI, Forschungszentrum Juelich and JARA, Germany, ANTOINE FLEURENCE, Japan Advanced Institute of Science
and Technology (JAIST), Japan, YASUO YOSHIDA, YUKIO HASEGAWA, University of Tokyo, Japan, STEFAN BLUEGEL, Forschungszentrum Juelich and
JARA, Germany, YUKIKO YAMADA-TAKAMURA, Japan Advanced Institute of Science and Technology (JAIST), Japan To achieve the goal of scalable
molecular electronics, it will be necessary to retain the functionality of molecular components even when the molecules are strongly bound to a surface.
The structural and electronic properties of two-dimensional (2D) materials have already proven useful in templating molecules at the nanoscale. However,
hybridization between substrate and molecule can often destroy the single molecule functionality essential for use in electronic devices. Here we use scanning
tunneling microscopy (STM) and spectroscopy coupled with density functional theory (DFT) studies to show how the domain boundary structure of the 2D
material silicene on ZrB2 can be used to linearly template iron phthalocyanine (FePc) molecules, even at room temperature, while retaining sharp, molecular-like
electronic states that are indicative of the isolated molecule. These results highlight the important role of the interface between molecules and 2D materials as
well as their edges in controlling the properties of the combined system, and in determining its usefulness in future device applications.
1:15PM B30.00009 From striped domain to single domain: Evolution of partial dislocations in
epitaxial silicene , ANTOINE FLEURENCE, YUKIKO YAMADA-TAKAMURA, Japan Advanced Institute of Science and Technologies Silicene is
a graphene-analogue 2D material made of Si atoms. The mixed sp2 /sp3 hybridization of the Si atom orbitals makes its atomistic structure particularly flexible.
The epitaxial form of silicene that crystallizes spontaneously on the (0001) surface of zirconium diboride (ZrB2 ) thin films grown on Si(111) features a periodic
one-dimensional domain structure [1] resulting from the release of the stress. The domain boundaries are partial dislocations of the silicene lattice. The domain
structure can be turned into a single domain by depositing an amount of silicon compensating the difference of Si atom density between the boundaries and the
domains [2]. This transformation requires the coherent motion of a large number of Si atoms to suppress the dislocations and to allow for the incorporation of Si
atoms, which needs to overcome the repulsion between the boundaries. The flexibility of the silicene structure permits the monitoring of the partial dislocations
disappearing upon Si deposition by room-temperature scanning tunneling microscopy. These observations give insights into how the dislocations are introduced
and removed in 2D materials. [1] A. Fleurence et al., Phys. Rev. Lett. 108 245501 (2012). [2] A. Fleurence et al., Appl. Phys. Lett. 108 151902 (2016).
1:27PM B30.00010 Electronic and structural properties of epitaxial silicene on h-BN-

terminated ZrB2 , FRANK WIGGERS, MESA+ Institute for Nanotechnology, University of Twente, 7500 AE Enschede, The Netherlands, ANTOINE
FLEURENCE, KOHEI AOYAGI, TAKAHIRO YONEZAWA, YUKIKO YAMADA-TAKAMURA, Japan Advanced Institute of Science and Technology, School of
Materials Science, Nomi, Ishikawa 923-1292, Japan, HAIFENG FENG, JINCHENG ZHUANG, YI DU, Institute for Superconducting and Electronic Materials,
University of Wollongong, Wollongong, New South Wales 2525, Australia, ALEXEY KOVALGIN, MICHEL DE JONG, MESA+ Institute for Nanotechnology,
University of Twente, 7500 AE Enschede, The Netherlands Silicene is a two-dimensional (2D) material consisting of an atomically buckled honeycomb lattice
of Si atoms. Its attractive predicted properties include an electrically tunable bandgap and the quantum spin Hall effect. Free-standing silicene has not been
synthesized to date, but epitaxial silicene layers have been reported on a number of metallic substrates, amongst which ZrB2 (0001) thin films on Si(111) [1].
These substrates have a non-negligible effect on the electronic properties of the silicene due to hybridization effects. We have investigated epitaxial silicene on
ZrB2 (0001) surfaces terminated with an insulating, epitaxial h-BN monolayer [2]. I will discuss the electronic and structural properties of such silicene layers,
based on synchrotron-based (angle-resolved) photoelectron spectroscopy and scanning tunneling microscopy studies. [1] A. Fleurence, et al., Phys. Rev. Lett.
108, 245501 (2012) [2] K. Aoyagi, et al., to be submitted.

1:39PM B30.00011 conjugtion in Si(111)-( 3x 3) surface: Bamboo hat silicene1 , WEI JIANG,
Univ of Utah, ZHENG LIU,
Tsinghua Univeristy , MIAO ZHOU, Chongqing University, XIAOJUAN NI, FENG LIU, Univ of Utah, FENG LIU TEAM The newly
observed Si(111)-( 3x 3) surface reconstruction that exhibits a 2D-Dirac state has been widely reported, yet its stability was poorly understood. Based on
valence bond and conjugation theory, we propose a -conjugation plus charge-transfer model underlying its structural stability and unique electronic properties.
The bamboo hat surface geometry facilitates the formation of unusual planar Si-rings with -conjugation and charge transfer from the rings to upper buckled
Si atoms, to lower the surface
dangling bond energy. This intriguing mechanism is confirmed by calculating surface energies and surface stress tensors, explaining
the observation of the
( 3x 3) surface grown on the Ag substrate rather than the bulk-terminated Si(111)-(2x1) surface. The same mechanism also applies
to the metastable ( 21x 21) surface reconstruction observed in recent experiments.
1 This work was support by NSF-MRSEC (DMR-1121252) and DOE-BES (DE-FG02-04ER46148)
1:51PM B30.00012 Optical properties of single and bilayer arsenene phases1 , DENIZ KECIK, SALIM
CIRACI, ENGIN DURGUN, Bilkent University - UNAM An extensive investigation of the optical properties of single-layer buckled and washboard arsenene
and their bilayers was performed, starting from layered three-dimensional (3D) crystalline phase of arsenic using density functional and many-body perturbation
theories combined with Random Phase Approximation. Electron-hole interactions were taken into account by solving the Bethe-Salpeter equation, suggesting
first bound exciton energies on the order of 0.7 eV. Thus, many-body effects were found to be crucial for altering the optical properties of arsenene. The light
absorption of single layer and bilayer arsenene structures in general falls within the visible-ultraviolet (UV) spectral regime. Moreover, directional anisotropy,
varying the number of layers and applying homogeneous or uniaxial in-plane tensile strain were found to modify the optical properties of two-dimensional (2D)
arsenene phases, which could be useful for diverse photovoltaic and optoelectronic applications.
1 This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No 115F088.
2:03PM B30.00013 High Temperature Ferromagnetism in -Conjugated 2D Metal-Organic
Frameworks1 , WENBIN LI, LEI SUN, JINGSHAN QI, PABLO JARRILO-HERRERO, MIRCEA DINCA, JU LI, Massachusetts Institute of Technology
We use first-principles calculations to design a new class of phthalocyanine (Pc) based 2D metal organic frameworks (MOFs) with square lattices that exhibit
rich magnetic behavior. A MOF made from MnPc connected through Ni-bisphenylene-diimine moieties, NiMnPc, was found to exhibit a ferromagnetic ground
state with a large exchange energy, resulting from the unique strong hybridization between the d/ orbitals of Mn, the Pc ring, and the Ni nodes. Notably, we
show that for NiMnPc there is a considerable difference between the ferromagnetic ordering temperature (Tc ) predicted by a 2D Ising model, which exceeds
600 K, and a Tc of 170 K predicted by our more realistic Monte Carlo simulation that includes magnetic anisotropy. In the bulk, 2D layers of NiMnPc adopt
a slipped-parallel stacking configuration, and exhibit interlayer magnetic coupling that is sensitive to the relative in-plane displacement between adjacent layers.
The results highlight the critical role of magnetic anisotropy in modeling the properties of 2D magnetic systems. More generally, it demonstrates that strong
hybridization between open-shell ions and delocalized aromatic systems, combined with large magnetic anisotropy, will be an effective design strategy to realize
ferromagnetic 2D MOFs with high Tc .
1 Thiswork was supported by the Center for Excitonics, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science,
Basic Energy Sciences under Award No. DE-SC0001088

Session B31 DMP: Carbon Nanotubes and Related Materials: Physical and Chemical Propertes
I 294 -
11:15AM B31.00001 Differentiating Left- and Right-handed Carbon Nanotubes by DNA , MING
ZHENG, NIST New structural characteristics emerge when solid-state crystals are constructed in lower dimensions. This is exemplified by single-wall carbon
nanotubes, which exhibit a degree of freedom in handedness, and a multitude of helicity that gives rise to three distinct types of electronic structures - metals,
quasi-metals, and semiconductors. Here, we report the use of intrinsically chiral single-stranded DNA to achieve simultaneous handedness and helicity control
for all three types of nanotubes. We apply polymer aqueous two-phase systems to select special DNA-wrapped carbon nanotubes, each of which we argue must
have an ordered DNA structure bound to a nanotube of defined handedness and helicity, resembling a well-folded biomacromolecule with innate stereo-selectivity.
We have screened over 300 short single-stranded DNA sequences with palindrome symmetry, leading to the selection of more than 20 distinct carbon nanotube
structures that have defined helicity and handedness and cover the entire chiral angle range and all three electronic types. The mechanism of handedness
selection is illustrated by a DNA sequence that adopts two distinct folds on a pair of (6,5) nanotube enantiomers, respectively, rendering them large differences
in fluorescence intensity and chemical reactivity. This result establishes a first example of functionally distinguishable left- and right-handed carbon nanotubes.
Taken together, our work demonstrates highly efficient enantiomer differentiation by DNA, and offers a first comprehensive solution to achieve simultaneous
handedness and helicity control for all three electronic types of carbon nanotubes. .
11:51AM B31.00002 Computational Investigation of Graphene-Carbon Nanotube-Polymer

Composite , SANJIV JHA, MICHAEL ROTH, GUIDO TODDE, GOPINATH SUBRAMANIAN, Univ of Southern Mississippi, MANOJ SHUKLA, US
Army Engineer Research and Development Center 3909 Halls Ferry Road Vicksburg, MS 39180, USA, UNIV OF SOUTHERN MISSISSIPPI COLLABORATION,
US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER 3909 HALLS FERRY ROAD VICKSBURG, MS 39180, USA COLLABORATION
Graphene is a single atom thick two dimensional carbon sheet where sp2 -hybridized carbon atoms are arranged in a honeycomb structure. The functionaliza-
tion of graphene and carbon nanotubes (CNTs) with polymer is a route for developing high performance nanocomposite materials. We study the interfacial
interactions among graphene, CNT, and Nylon 6 polymer using computational methods based on density functional theory (DFT) and empirical force-field.
Our DFT calculations are carried out using Quantum-ESPRESSO electronic structure code with van der Waals functional (vdW-DF2), whereas the empirical
calculations are performed using LAMMPS with the COMPASS force-field. Our results demonstrated that the interactions between (8,8) CNT and graphene,
and between CNT/graphene and Nylon 6 consist mostly of van der Waals type. The computed Youngs moduli indicated that the mechanical properties of
carbon nanostructures are enhanced by their interactions with polymer. The presence of Stone-Wales (SW) defects lowered the Youngs moduli of carbon
nanostructures.
12:03PM B31.00003 Structure and Dynamics of Water Confined in Graphitic Nanostructures1

, YUZI HE, RAJIV KALIA, AIICHIRO NAKANO, PRIYA VASHISHTA, Collaboratory of Advanced Computing and Simulations Department of Physics and
Astronomy,University of Southern California We study the structure and dynamics of water confined in nanocarbon ribbons and graphitic nanostructures
using reactive molecular dynamics (RMD) simulations based on reactive force fields. The nanocarbon ribbons and graphitic nanostructures are generated in
an RMD simulation of oxidation of a silicon carbide nanoparticle. We find that Si oxidizes rapidly and nanocarbon ribbons and graphitic nanostructures are a
byproduct of Si oxidation. We embed water molecules in graphitic nanopores and study structural and dynamical properties of nanoconfined water as a function
of temperature and pressure. RMD simulation results indicate the presence of high density water (HDW) and low density water (LDW). Results for the effect
of high pressure and supercooling on the dynamics of water will be reported.
1 This
Energy Sciences, Materials Sciences and Engineering Division.
12:15PM B31.00004 Ethane Adsorption on Open Carbon Nanohorns1 , CHRIS MANDRELL, BRICE RUSSELL,
ALDO MIGONE, Southern Illinois University - Carbondale We have measured adsorption isotherms at five different temperatures in the range between 120
K and 160 K, for ethane adsorbed on a 0.1692 g sample of chemically-opened carbon nanohorns. Two clear substeps are visible in the adsorption data which
correspond to two groups of sites: stronger binding sites (lower pressure substep) and weaker binding sites (higher pressure substep). The space at the interior
of the individual nanohorns is accessible to sorbates in these chemically opened nanohorns. Consequently, higher loadings are obtained on these samples when
compared to those measured on unopened (as-produced) nanohorns. Results for the kinetics of adsorption, the effective specific surface area, and the isosteric
heat of adsorption as a function of sorbent loading will be presented and compared to results from other gases adsorbed on nanohorns.
1 This work was supported by the NSF through grant DMR-1006428

12:27PM B31.00005 Energy barrier for carbon nanotube collapse , RAFAEL DEL GRANDE, RODRIGO CAPAZ,
Univ Fed Rio de Janeiro Small-diameter carbon nanotubes have circular cross section shapes, but the ground state of large-diameter tubes correspond
to collapsed structures, stabilized by the van der Waals attraction of opposite sides of the nanotube wall. For those tubes, the circular cross section shape
is metastable and it is interesting to investigate the energy barrier for jumping from one configuration to another. This barrier is shaped by the energetic
compensation between van der Waals interactions and the elastic energy related to nanotube deformation. Previous theoretical works calculate the energy
barrier by considering a transition pathway in which the nanotube collapses uniformly along its length, normally using periodic boundary conditions along the
nanotube axis. In reality, this assumption is unphysical since it would lead to an infinite barrier for a nanotube of infinite length. In this work, we calculate the
true energy barrier for carbon nanotube collapse by considering a transition pathway that consists of an initial local deformation that subsequently propagates
itself along the carbon nanotube axis. This leads to finite and physically meaningful energy barriers in the limit of infinite nanotubes. Surprisingly, we find large
energy barriers for the collapse of large-diameter carbon n
12:39PM B31.00006 Detecting the Biopolymer Behavior of Graphene Nanoribbons in Aqueous

Solution , JINGQIANG LI, SITHARA WIJERATNE, EVGENI PENEV, WEI LU, AMANDA DUQUE, BORIS YAKOBSON, JAMES TOUR, CHING-HWA
KIANG, Rice Univ, BORIS I.YAKOBSON GROUP TEAM, JAMES M.TOUR GROUP TEAM, CHING-HWA KIANG GROUP TEAM Graphene nanoribbons
(GNR), can be prepared in bulk quantities for large-area applications by reducing the product from the lengthwise oxidative unzipping of multiwalled carbon
nanotubes (MWNT). Recently, the biomaterials application of GNR has been explored, for example, in the pore to be used for DNA sequencing. Therefore,
understanding the polymer behavior of GNR in solution is essential in predicting GNR interaction with biomaterials. Here, we report experimental studies of the
solutionbased mechanical properties of GNR and their parent products, graphene oxide nanoribbons (GONR). We used atomic force microscopy (AFM) to study
their mechanical properties in solution and showed that GNR and GONR have similar force-extension behavior as in biopolymers such as proteins and DNA.
The rigidity increases with reducing chemical functionalities. The similarities in rigidity and tunability between nanoribbons and biomolecules might enable the
design and fabrication of GNR-biomimetic interfaces.
12:51PM B31.00007 Homogeneous Nanodiamonds Are Different in Reality , CHI-CHIN WU, JENNIFER
GOTTFRIED, ROSE PESCE-RODRIGUEZ, US Army Rsch Lab - Aberdeen, ADVANCED ENERGETIC MATERIALS TEAM Commercial detonation nanodi-
amonds (ND) have been investigated for many applications. They consist of carbon nanoparticles with diamond cores surrounded by onion-like graphitic shells.
Unfortunately, variations in the purity and carbon structure between commercial ND samples due to variations in synthesis and purification conditions is an
ongoing issue, since these differences can affect the resulting application-dependent ND behavior. Via characterization with transmission electron microscopy,
this work investigates the structural and chemical differences among nominally homologous commercial detonation ND sold by a single vendor under the same
item number. Significant discrepancies in the carbon structure and crystallinity between different batches with similar sizes and shapes were identified. The ND
containing more non-carbon entities as impurities and oxygen-containing surface functional groups were found to possess thicker graphitic shells surrounding
an unstable diamond core which quickly transforms to graphite under electron beam irradiation. However, the structure of ND with higher purities and thin
onion shells remain unchanged over extended exposure to electron beams. This study demonstrates the structural and chemical differences between nominally
identical commercial detonation ND samples and reveals their influence on the decomposition behavior of the particles.
1:03PM B31.00008 Measurement of resistance induced by a single potassium atom on chiral-

angle known nanotubes: understanding the impact of a model scatterer for nanoscale sensors ,
MASA ISHIGAMI, RYUICHI TSUCHIKAWA, DANIEL HELIGMAN, BRANDON BLUE, University of Central Florida, ZHENGHI ZHANG, Columbia University,
AMIN AHMADI, EDUARDO MUCCIOLO, University of Central Florida, JAMES HONE, Columbia University Rational design for nanotube-based sensors
requires precise understanding of how impurities impact transport properties of nanotubes. Such impurity-induced carrier scattering is expected to be dependent
on the chirality of nanotubes and the nature of scattering potentials imposed by impurities. Yet until our recent measurements, it has been impossible to measure
the impact of impurities on resistance of carbon nanotubes with known chirality. We have developed arrays of experimental techniques to control experiments
down to atomic scale to measure the scattering strength of charged impurities on semiconducting single-walled carbon nanotubes with known chirality. The
resistivity of nanotubes is measured as a function of the density of adsorbed potassium atoms, enabling the determination of the resistance added by an individual
potassium atom. Holes are scattered 37 times more efficiently than electrons by an adsorbed potassium atom. The determined scattering strength is used to
reveal the spatial extent and depth of the scattering potential for potassium, a model Coulomb adsorbate, paving way for rational design of nanotube-based
sensors. This work was supported by the National Science Foundation under the Grants No. 1006230 and 1006533.
1:15PM B31.00009 Giant Paramagnetism of Copper Nanoparticles in Nanocomposites Cu@C

, EDUARD SHAROYAN, ARMEN MIRZAKHANYAN, HARUTYUN GYULASARYAN, ARAM MANUKYAN, Institute for Physical Research, National Academy
of Sciences, Ashtarak 0203, Armenia, MEDHANIE ESTIPHANOS, MICHAEL GOFF, OSCAR BERNAL, ARMEN KOCHARIAN, Physics Department, California
State University, Los Angeles, CA 90032 The copper nanoparticles in nanocomposites Cu@C, encapsulated in graphitized carbon shell was obtained by the
solid-phase pyrolysis method of polycrystalline phthalocyanine (CuPc, Pc=C32 N8 H16 ). The average sizes of the nanoparticles are in the range of 2-6 nm.
Magnetic measurements were carried out by vibrational magnetometer in the temperature range 10-300 K. At low temperatures (<70K) we observed a giant
paramagnetism, apparently due to the (ballistic) conduction electron (large orbital magnetism). The values of the specific susceptibility at T = 10K with
magnetic specific susceptibility of 5105 emu/gOe order. This work was supported by the RA MES State Committee of Science, in the frames of the research
project SCS-13-1C090. The work at California State University was supported by the National Science Foundation-Partnerships for Research and Education in
Materials under Grant DMR-1523588.
1:27PM B31.00010 Microgram scale solution processing of single walled carbon nanotubes
towards chirally enriched films and fibers , ROBERT HEADRICK, MATTEO PASQUALI, Rice University Self-assembled carbon
nanotube (CNT) materials can couple soft flexibility with impressive tensile strength and electrical conductivity, however, they have yet to meet expectations
for macroscopic electrical and mechanical properties. To efficiently investigate this disparity, we have developed a method for solution processing microgram
quantities of CNTs dissolved in chlorosulfonic acid into high performance aligned films and fibers. We directly compare the properties of fibers prepared by this
method and solution spinning with identical batches of CNTs to characterize the impact of alignment, twist, packing density, and aspect ratio. Surprisingly,
these fibers can be more than twice as strong as their solution spun counterpart despite a lower amount of alignment. Furthermore, we demonstrate a rapid
solution processing method for characterizing potential CNT material properties at a scale two orders of magnitude lower than previously required. Such small
material requirement enables the production of films and fibers composed of chirally enriched single walled CNTs. We utilize the aqueous two phase extraction
method to isolate samples concentrated in semiconducting and armchair chiralities and characterize their assembled macroscopic properties.
1:39PM B31.00011 Characterizing Equilibration Times in Suspended Atomic Chains , CHRISTO-

PHER WATENPOOL, DONALD PRIOUR, Youngstown State University Carbyne, chains of carbon atoms with alternating single and triple bonds, represents
a covalently bonded one dimensional atomic chain, and has been of recent technological interest. Some realizations involve a carbyne chain suspended (e.g.,
between two graphene flakes). While locally stiff, such a geometry would nevertheless be subject to thermally induced transverse perturbations; we also account
for anharmonic effects in the interactions among neighboring carbon atoms. This circumstance, with a weakly anharmonic linear chain experiencing fluctuations
in a 3D environment, is fundamentally distinct from the case of a similar chain with motion solely in the longitudinal direction. This contrast presents an
opportunity to examine whether equilibration is facilitated by transverse motions or slowed by the presence of long time oscillations as seen in the case of
anharmonic chains with only 1D motion allowed. With molecular dynamics simulations, we consider on the one hand an isolated chain with transverse motions
allowed and determine if the 3D environment hastens equilibration; we also couple the chains to a heat bath (which would obviate long time oscillations), and
we calculate exponents for the asymptotic scaling of equilibration times with respect to the size of the system.
1:51PM B31.00012 Interlayer Mechanics of Commensurate Boron Nitride Nanotubes , HOMIN
SHIN, KEUN SU KIM, BENOIT SIMARD, DENNIS KLUG, National Research Council Canada While two-dimensional van der Waals (vdW) layered materials
(e.g., graphite or hexagonal boron nitride) have long been recognized as low-friction solid lubricants, a recent experiment reported that multi-walled boron
nitride nanotubes (BNNTs) exhibited ultrahigh interlayer friction in contrast to the superlubric sliding behavior of multi-walled carbon nanotubes (CNTs).
Given the similarity in their crystallographic structures, these observations raise fundamental questions regarding the origins of friction and energy dissipation in
highly confined geometries. Using vdW modified density functional theory (DFT) we investigate the mechanism of the strong mechanical coupling between two
concentric layers of commensurate BNNTs. Our findings provide new insights into atomic-scale interlayer friction that will be important for the development of
nanodevices or nanocomposites based on BNNTs and CNTs.
2:03PM B31.00013 Electronic compressibility of individual suspended carbon nanotubes , NEDA

LOTFIZADEH, Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112-0830, DANIEL R. MCCULLEY, ETHAN MINOT,
Department of Physics, Oregon State University, Corvallis, Oregon 97331, VIKRAM V. DESHPANDE, Department of Physics and Astronomy, University of
Utah, Salt Lake City, Utah 84112-0830 Carbon nanotubes (CNTs) are extraordinary one-dimensional systems, which have attracted great attention due to
their chemical stability, mechanical strength and transport properties. Suspended CNTs are a good candidate to study the intrinsic properties of these tubes,
since they are isolated and dont have any interactions with other tubes or the substrate. Moreover, they provide a clean system to study the effect of many body
interactions in one-dimension. Due to the strong electron-electron interactions in CNTs, their electronic properties are described by Luttinger liquid theory. One
of the observables of this theory is electronic compressibility, which is strongly modified due to many body interactions. In this work we study the compressibility
of CNTs with different band gaps as a function of electron density using low temperature quantum transport measurements. Furthermore, these CNTs are
optically characterized to determine their structure for comparison with theory. Based on the nanotubes we have measured so far, we have found a scaling
similar to that predicted by a theory that accounts for both interactions and the band gap of CNTs. We will report on our latest experimental results and
interpretation.

Session B32 DMP: Field Effect Devices from 2D Materials 295 - Yaqing Bie, MIT
11:15AM B32.00001 Electron transport and device physics in monolayer transition-metal

dichalcogenides , XINRAN WANG1 , Nanjing University Two-dimensional transition-metal dichalcogenides (TMDs) represent a promising class
of materials for electronic and photonic devices, benefiting from their sizable bandgap of 1-2eV and ultrathin body. However, one of the major issues is that
the experimental mobility is much lower than the theoretical phonon limit. It is speculated that the mobility is degraded by many extrinsic factors. In this talk
I will present our systematic investigations on the electron transport and field-effect transistors of monolayer TMDs (including MoS2 and WS2 ). We find that
the major extrinsic mobility limiting factors are charged impurities, traps and point defects. We develop a facile low-temperature thiol chemistry to repair the
sulfur vacancies and improve the interface quality, resulting in significant reduction of the charged impurities and traps. In combination with high-k dielectrics
that further screens the charged impurities, we are able to achieve record-high room-temperature mobilities of 150cm2 /Vs and 83cm2 /Vs for monolayer MoS2
and WS2 , repectively. We further develop a theoretical model to quantitatively correlate these extrinsic scattering sources to measured electrical data. Our
study shows that interface engineering is critical for high-performance transistors based on 2D semiconductors.
References
1. Hao Qiu, Lijia Pan, Zongni Yao, Junjie Li, Yi Shi* and Xinran Wang*, Appl. Phys. Lett., 100, 123104 (2012).
2. Hao Qiu, Tao Xu, Zilu Wang, Wei Ren, Haiyan Nan, Zhenhua Ni, Qian Chen, Shijun Yuan, Feng Miao, Fengqi Song, Gen Long, Yi Shi, Litao Sun,
Jinlan Wang* & Xinran Wang*, Nature Comm. 4, 2642 (2013).
3. Zhihao Yu, Yiming Pan, Yuting Shen, Zilu Wang, Zhun-Yong Ong, Tao Xu, Run Xin, Lijia Pan, Baigeng Wang, Litao Sun, Jinlan Wang, Gang Zhang,
Yongwei Zhang, Yi Shi* & Xinran Wang*, Nature Comm. 5, 5290 (2014).
4. Yang Cui, Run Xin, Zhihao Yu, Yiming Pan, Zhun-Yong Ong, Xiaoxu Wei, Junzhuan Wang, Haiyan Nan, Zhenhua Ni, Yun Wu, Tangsheng Chen, Yi
Shi*, Baigeng Wang, Gang Zhang*, Yong-Wei Zhang & Xinran Wang*, Adv. Mater. 27, 5230 (2015).
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28, 547 (2016).
1 The talk will be given by my student Zhihao Yu
11:51AM B32.00002 Reconfigurable WSe2 device: three fundamental devices in one. ,

PRATHAMESH DHAKRAS, PRATIK AGNIHOTRI, State Univ of NY - Albany, JI UNG LEE, State Univ of NY - Polytechnic Institute Moores law
has, for several decades, governed the transistor scaling and has brought about the technological revolution for better, faster and more efficient devices. How-
ever, with the advent of 7nm node, scaling is fast reaching the fundamental material limits, and the need for alternative technologies has never been more
pressing. Until recently, most of the efforts have focused on finding alternative channel materials as a direct replacement for Si. Here, we propose an alternative
to scaling by completely redesigning the way logic functions are implemented. We report a single multifunctional device fabricated in two-dimensional WSe2
using electrostatic doping that can reconfigure into the three fundamental building blocks of modern electronics: the p-n diode, the metal-oxide-semiconductor
field effect transistor, and the bipolar junction transistor. To characterize their properties, we use a single material parameter, the interface density of states, to
describe the key figure-of-merit of all three devices.
12:03PM B32.00003 Fabrication and Characterization of Epitaxial Graphene Field Effect Tran-
sistors , YIRAN HU, YIKE HU, Georgia Institute of Technology, JAN KUNC, Georgia Institute of Technology; Charles University, JEAN-PHILIPPE TUR-
MAUD, JAMES GIGLIOTTI, DOGUKAN DENIZ, YUE HU, Georgia Institute of Technology, VLADIMIR PRUDKOVSKIY, Institut Neel, Universite Grenoble
Alpes-CNRS, CLAIRE BERGER, Georgia Institute of Technology; Institut Neel, Universite Grenoble Alpes-CNRS, WALT DE HEER, Georgia Institute of Tech-
nology We report on planar transistors using epitaxial graphene grown both on the (0001) and the (000-1) face of semi-insulating 4H-SiC, following the work
reported by Kunc et al.1 Epitaxial graphene on SiC is of high quality and holds a high potential for graphene electronics. We use Raman spectroscopy, atomic
force microscopy and transport measurements (Current-voltage under various gate voltage) as a function of temperature to investigate the properties of the
material and to characterize the devices. On the carbon face (000-1), a 2D Electron Gas (2DEG) is formed between a surface silicate and the SiC bulk after
thermal annealing. Multilayer epitaxial graphene (MEG) is used to contact this 2D conduction layer, forming a 1D junction. Results are analyzed in terms of
1D Schottky barrier between the MEG and the 2DEG. The gated structure exhibits on/off ratio up to 5 106 at room temperature. Various types of junction
structures can also be produced on Si face (0001) of SiC, that involve single layer and structured graphene.
1 J. Kunc et al. Nano Lett. 14, 5170-5175 (2014)

12:15PM B32.00004 Scalable Production of Sensor Arrays Based on High-Mobility Hybrid
Graphene Field Effect Transistors , ZHAOLI GAO, University of Pennsylvania, HOJIN KANG, YUNG WOO PARK, Seoul National
University, ZHENGTANG LUO, Hong Kong University of Science and Technology, LI REN, South China University of Technology, CHARLIE JOHNSON,
University of Pennsylvania, SEOUL NATIONAL UNIVERSITY TEAM, HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY TEAM, UNIVERSITY
OF PENNSYLVANIA TEAM We have developed a scalable fabrication process for the production of DNA biosensors based on gold nanoparticle-decorated
graphene field effect transistors (AuNP-Gr-FETs), where monodisperse AuNPs are created through physical vapor deposition followed by thermal annealing.
The FETs are created in a four-probe configuration, using an optimized bilayer photolithography process that yields chemically clean devices, as confirmed by
XPS and AFM, with high carrier mobility (3590 cm2 /Vs) and low unintended doping (Dirac voltages of 9.4V). The AuNP-Gr-FETs were readily functionalized
with thiolated probe DNA to yield DNA biosensors with a detection limit of 1 nM and high specificity against noncomplementary DNA. Our work provides a
pathway toward the scalable fabrication of high-performance AuNP-Gr-FET devices for label-free nucleic acid testing in a realistic clinical setting.
12:27PM B32.00005 High performance unipolar MoTe2 field effect transistors enabled by dop-
ing and Al2 O3 capping 1 , DESHUN QU, XIAOCHI LIU, FAISAL AHMED, WON JONG YOO, Sungkyunkwan Univ We carry out the first
systematic experiment on carrier type modulation of MoTe2 FET in this work. unipolar p- and n-type MoTe2 FETs with 105 and 106 on-off ratios are achieved
through rapid thermal annealing (RTA) and Benzyl Viologen (BV) doping respectively. By varying the vacuum level in RTA chamber before annealing and BV
dopant concentration, annealing condition, both hole and electron doping concentration can be modulated in a wide range from slight doping to degenerate like
doping. Furthermore, Al2 O3 is deposited onto the device surfaces for the mobility engineering. Hole and electron mobilities are improved to 62 cm2 /Vs and 82
cm2 /Vs respectively after Al2 O3 capping; they are among the highest carrier mobilities of MoTe2 transistors ever obtained. A lateral homogeneous MoTe2 p-n
diode is fabricated combining the electron and hole doping techniques, the device displays excellent diode properties with a high rectification ratio of 104 at 0
gate bias and an ideality factor of 1.2.
1 Thiswork was supported by the Global Research Laboratory and Global Frontier RD Programs at the Center for Hybrid Interface Materials, both
funded by the Ministry of Science, ICT & Future Planning via the National Research Foundation of Korea (NRF).
12:39PM B32.00006 Facile Fabrication of Graphene/MoS2 Heterostructure Devices on Arbi-

trary Substrates by Photolithography.1 , PEIZE HAN, Department of Physics, Georgetown University, YIJING LIU, School of Physics,
Nankai University, Tianjin, 300071, China, QING WANG, Department of Physics and Nanoscience Technology Center, University of Central Florida, NICHOLAS
QUIRK, ABDEL EL FATIMY, Georgetown University, MASAHIRO ISHIGAMI, Department of Physics and Nanoscience Technology Center, University of Central
Florida, PAOLA BARBARA, Department of Physics, Georgetown University Atomically thin materials like graphene and transition metal dichalcogenides are
ideal candidates to create ultra-thin electronics that is suitable for flexible substrates. However, high-yield and mass production of these heterostructures is a
challenge. We developed a process to fabricate devices based on heterostructures of two-dimensional materials grown by CVD, using standard photolithography.
We showed that the transfer and patterning processes do not degrade the structural integrity and the optical properties of the two-dimensional materials.
Devices fabricated from CVD-grown graphene and MoS2 yield photoresponsivity higher than 800 AW1 to 633nm laser, with no gate applied. This excellent
performance is comparable or above photodetectors made with exfoliated flakes and electron-beam lithography, making this method very promising for large-scale
optoelectronics applications.
1 Worksupported by: US Office of Naval Research (awards no. N000141310865 and N00014-16-1-2674) and the NSF (REU, DMR-1358978, MRI,
CHE-1429079, DMR-0955625 and ECCS 1610953)
12:51PM B32.00007 Modulation of surface flatness and van der Waals bonding of two-
dimensional materials to reduce contact resistance.1 , DEWU YUE, WON JONG YOO, Sungkyunkwan Univ Despite
that the novel quantum mechanical properties of two-dimension (2D) materials are well explored theoretically, their electronic performance is limited by the
contact resistance of the metallic interface1 and therefore their inherent novel properties are rarely realized experimentally. In this study, we demonstrate that
we can largely reduce the contact resistance induced between metal and 2D materials, by controlling the surface condition of 2D materials, eg. surface flatness
and van der Waals bonding. To induce the number of more effective carrier conducting modes, we engineer the surface roughness and dangling bonds of the
2D interface in contact with metal. As a result, electrical contact resistance of the metal interface is significantly reduced and carrier mobility in the device level
is enhanced correspondingly. [1] D. W. Yue, C. H. Ra, X. C. Liu, D. Y. Lee and W. J. Yoo, Nanoscale, 2015, 7, 825-831
1:03PM B32.00008 Engineering MoS2 contact by inserting an ultrathin tunnelling barrier ,

EN-MIN SHIH, XU CUI, DONGJEA SEO, YOUNGHUN JUNG, REBECA RIBEIRO, JAMES HONE, CORY DEAN, Columbia Univ Semiconductor transition
metal dichalcogenides (TMDs) are 2D semiconductors that host attractive transport properties such as unconventional quantum Hall effect and spin-valley
physics. However, metal contacts typically result in a Schottky barrier, making it difficult to access fundamental properties of the intrinsic charge transport. In
this report, we utilize an ultrathin tunneling layer into the contact interface to achieve ohmic contact to MoS2 monolayer and bilayer. We are able to reduce
Schottky barrier height down to 10 meV and get a linear I-V response down to 1.7 K with low contact resistance. This tunneling structure does not rely on low
work function metals and phase engineered MoS2 , which makes it promising in practical application.
1:15PM B32.00009 Dielectric Integration in Transition Metal Dichalcogenides Field-Effect

Transistors , BHIM CHAMLAGAIN, ZHIXIAN ZHOU, Wayne State University Dielectric plays a crucial role for the scattering of charge carriers
two-dimensional transition metal dichalcogenides (TMDs) field-effect transistor channels. The role of various sources of scattering originating from the substrate
and the channel/substrate interface such as charged impurities, charge traps, surface roughness, and remote surface optical phonons could be equally important
for device performance. On the other hand, miniaturization of device causes the short channel effect. Using high-k dielectric is the proposed solution in this
direction but the challenges of high-k dielectric synthesis/growth are important problems to fabricate scalable devices in future electronics. In this work, we will
discuss the unique method for the synthesis of highk dielectric and TMDs field-effect transistor fabrication & characterization by using prepared dielectric.
1:27PM B32.00010 Passivation and Depassivation of Defects in Graphene-based field-effect
transistors1 , ANDREW OHARA, Department of Physics and Astronomy, Vanderbilt University, PAN WANG, Department of Electrical Engineering
and Computer Science, Vanderbilt University, CHRIS J. PERINI, School of Materials Science and Engineering, Georgia Institute of Technology, DANIEL
M. FLEETWOOD, Department of Electrical Engineering and Computer Science, Vanderbilt University, ERIC M. VOGEL, School of Materials Science and
Engineering, Georgia Institute of Technology, SOKRATES T. PANTELIDES, Department of Physics and Astronomy and Department of Electrical Engineering
and Computer Science, Vanderbilt University Field effect transistors based on graphene on amorphous SiO2 substrates were fabricated, both with and without
a top oxide passivation layer of Al2 O3 . Initial I-V characteristics of these devices show that the Fermi energy occurs below the Dirac point in graphene (i.e. p-type
behavior). Introduction of environmental stresses, e.g. baking the devices, causes a shift in the Fermi energy relative to the Dirac point. 1/f noise measurements
indicate the presence of charge trapping defects. In order to find the origins of this behavior, we construct atomistic models of the substrate/graphene interface
and the graphene/oxide passivation layer interface. Using density functional theory, we investigate the role that the introduction and removal of hydrogen and
hydroxide passivants has on the electronic structure of the graphene layer as well as the relative energetics for these processes to occur in order to gain insights
into the experimental results.
1 Supported by DTRA: 1-16-0032 and NSF: ECCS-1508898
1:39PM B32.00011 Graphene-on-GaN Hot Electron Transistor1 , AHMAD ZUBAIR, AMIRHASAN NOUR-
BAKHSH, JIN-YONG HONG, YI SONG, Massachusetts Institute of Technology, MENG QI, University of Notre Dame, DEBDEEP JENA, Cornell University,
JING KONG, MILDRED S. DRESSELHAUS, TOMAS PALACIOS, Massachusetts Institute of Technology Hot electron transistors (HETs) are promising
devices for potential high-frequency operation that currently CMOS cannot provide. In an HET, carrier transport is due to the injection of hot electrons from
an emitter to a collector which is modulated by a base electrode. Therefore, ultra-thin base electrodes are needed to facilitate ultra-short transit time and
high performance for THz operation range. In this regard, graphene, the thinnest conductive membrane in nature, is considered the best candidate for the
base material in HETs. The existing HETs with SiO2 /Si as emitter stack suffer from low current gain and output current density. In this work, we use the
two-dimensional electron gas (2-DEG) in a GaN-based heterostructure as emitter and monolayer graphene as the base electrode. The transport study of the
proof-of-concept device shows high output current density (>50 A/cm2 ), current gain (>3) and ballistic injection efficiency of 75%. These results indicate that
performance parameters can be further improved by engineering the band offset of the graphene/collector stack and improved interface between graphene and
GaN.
1 Army Research Office (ARO) (Grant Nos. W911NF-14-2-0071, 6930265, and 6930861)
1:51PM B32.00012 Large contact noise in graphene field-effect transistors1 , PARITOSH KARNATAK,
PHANINDRA SAI, SRIJIT GOSWAMI, SUBHAMOY GHATAK, Indian Inst of Science, SANJEEV KAUSHAL, Tokyo Electron Ltd., ARINDAM GHOSH, Indian
Inst of Science Fluctuations in the electrical resistance at the interface of atomically thin materials and metals, or the contact noise, can adversely affect
the device performance but remains largely unexplored. We have investigated contact noise in graphene field effect transistors of varying device geometry and
contact configuration, with channel carrier mobility ranging from 5,000 to 80,000 cm2 V1 s1 . A phenomenological model developed for contact noise due to
current crowding for two dimensional conductors, shows a dominant contact contribution to the measured resistance noise in all graphene field effect transistors
when measured in the two-probe or invasive four probe configurations, and surprisingly, also in nearly noninvasive four probe (Hall bar) configuration in the
high mobility devices. We identify the fluctuating electrostatic environment of the metal-channel interface as the major source of contact noise, which could be
generic to two dimensional material-based electronic devices. arXiv:1611.01181.
1 The work was financially supported by the Department of Science and Technology, India and Tokyo Electron Limited.
2:03PM B32.00013 Fermi level pinning of Monolayer Molybdenum Dichalcogenides.1 , CHANGSIK

KIM, INYONG MOON, MIN SUP CHOI, SKKU Advanced Institute of Nano-Technology (SAINT), Sungkyunkwan University(SKKU), FAISAL AHMED, School of
Mechanical Engineering, Sungkyunkwan University, XIAOCHI LIU, WON JONG YOO, SKKU Advanced Institute of Nano-Technology (SAINT), Sungkyunkwan
University(SKKU) Electrical metal contacts to two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) are considered as main
bottleneck to the device performance due to weak metal dependences with high contact resistances (Rc), stubborn polarities and high Schottky barrier heights
(SBH), indicating strong Fermi level pinning. Here, we demonstrate the first experimental results about Fermi level pinning of monolayer MoS2 and monolayer
MoTe2. From our results, we quantitatively compared with theoretical calculations, in terms of the pinning factor and charge neutrality level of monolayer
TMDCs. The pinning factors S were found to be 0.11 and -0.07 for monolayer MoS2 and MoTe2 respectively. These suggest much stronger Fermi level pinning
effect and lower SBH than theoretical prediction. Our results further implies that metal work functions can be much weakly influential to contact properties on
practical devices, overridden by the effect of defects.
1 GlobalResearch Laboratory (GRL) Program (2016K1A1A2912707), Global Frontier RD (2013M3A6B1078873) by the National Research Foundation
of Korea

Session B33 DMP: Valley and Spin Dependent Properties 296 - Keun-Su Kim, POSTECH
11:15AM B33.00001 Optical manipulation of valley pseduospin in 2D semiconductors , ZILIANG YE,
Stanford University Valley polarization associated with the occupancy in the energy degenerate but quantum mechanically distinct valleys in the momentum
space closely resembles spin polarization and has been proposed as a pseudospin carrier for future quantum information technologies. Monolayers of transition
metal dichalcogenide (TMDC) crystals, with broken inversion symmetry and large spin-orbital coupling, support robust valley polarization and therefore provide an
important platform for studying valley-dependent physics.(1) Besides optical excitation and photoluminescence detection, valley polarization has been electrically
measured through the valley Hall effect(2) and created through spin injection from ferromagnetic semiconductor contacts.(3) Moreover, the energy degeneracy
of the valley degree of freedom has been lifted by the optical Stark effect.(4, 5) Recently, we have demonstrated optical manipulation of valley coherence, i.e.,
of the valley pseudospin, by the optical Stark effect in monolayer WSe2 .(6) Using below-bandgap circularly polarized light, we rotated the valley pseudospin
on the femtosecond time scale. Both the direction and speed of the rotation can be optically controlled by tuning the dynamic phase of excitons in opposite
valleys. The pseudospin rotation was identified by changes in the polarization of the photoluminescence. In addition, by varying the time delay between the
excitation and control pulses, we directly probed the lifetime of the intervalley coherence. Similar rotation levels have also been observed in static magneto-optic
experiments.(7, 8) Our work presents an important step towards the full control of the valley degree of freedom in 2D semiconductors. The work was done in
collaboration with Dr. Dezheng Sun and Prof. Tony F. Heinz.
(1) X. Xu et al. Nature physics 10, 343 (2014).
(2) K. F. Mak et al. Science 344, 1489 (2014).
(3) Y. Ye et al. Nature Nanotechnology 11, 598 (2016).
(4) J. Kim et al. Science 346, 1205 (2014).
(5) E. J. Sie et al. Nature Materials 14, 290 (2014).
(6) Z. Ye et al. Nature physics, in press (2016). DOI:10.1038/nphys3891
(7) R. Schmidt et al. Phys. Rev. Lett. 117, 077402 (2016).
(8) G. Wang, et al. Phys. Rev. Lett. 117, 187401 (2016).
11:51AM B33.00002 All-optical, contactless real-space mapping of valley polarization in 2D

materials1 , F. HIPOLITO, VITOR M. PEREIRA, Natl Univ of Singapore Valley Polarization (VP), an induced imbalance in the population of a
multi-valley electronic system, allows for Second Harmonic Generation (SHG) even in centrosymmetric crystals such as graphene. We study the quadratic
response of a generic two-band electronic system on a honeycomb lattice to electromagnetic radiation and analyze the interplay between the intensity of SHG
by valley polarization and that due to an intrinsic absence of inversion symmetry. Whereas in pristine monolayer graphene SHG could be a direct indication
of VP, in a multilayer heterostructure, or a system such as MoS2 or BN, second-harmonic will be present either intrinsically or spuriously from the interfaces.
By characterizing the SHG response as a function of polarization state, temperature, electron density, and degree of VP, we demonstrate the possibility of
identifying (and hence disentangling) the intrinsic and valley contributions to the SHG independently. A specific experimental setup is proposed to obtain direct
quantitative information about the degree of VP and allow its remote mapping. This approach could prove useful for direct, contactless, real-space monitoring
of valley injection and other applications of valley transport and valleytronics.
1 National Research Foundation Singapore and CRP Award No. NRF-CRP6-2010-05
12:03PM B33.00003 Valley- and spin-polarized Landau levels in monolayer WSe2 , ZEFANG WANG,
JIE SHAN, KIN FAI MAK, Department of Physics, Pennsylvania State University Electrons in monolayer transition metal dichalcogenides (TMDs) are
characterized by valley and spin quantum degrees of freedom, making it possible to explore new physical phenomena and applications in electronics and
optoelectronics. Under a perpendicular magnetic field, theoretical studies have predicted the formation of discrete Landau Levels (LLs) in monolayer TMDs
that are distinct from the case of two-dimensional (2D) electrons both in conventional semiconductor quantum wells and in graphene. Because of the broken
sublattice symmetry and of the valley-contrasting Berry curvature effect, the zero-energy LLs at the K and K valleys in monolayer TMDs are split by the
materials bandgap. The strong spin-orbit interactions further spin-polarize the LLs at each valley. However, this unique LL structure has not been observed
experimentally. In this talk we report the observation of fully valley- and spin-polarized LLs in high-quality WSe2 monolayers achieved by exploiting a van der
Waals heterostructure device platform. We applied handedness-resolved optical reflection spectroscopy to probe the inter-LL transitions at individual valleys and
derived the LL structure. Our results open up possibilities for studies of unconventional LL physics and the quantum Hall effect in a 2D semiconductor.
12:15PM B33.00004 Electrical Tuning of Valley-Polarized Circular Photogalvanic Current in

a Monolayer Transition Metal Dichalcogenide1 , LEI LIU, ERIK J. LENFERINK, TEODOR K. STANEV, NATHANIEL P. STERN,
Department of Physics and Astronomy, Northwestern University, GUOHUA WEI, Applied Physics Program, Northwestern University In a monolayer transition
metal dichalcogenide that lacks structural inversion symmetry, the valley contrasting properties, particularly the magnetic moment and Berry curvature, offer the
possibility to create a population imbalance between the two valleys simply with an external optical field2 . With the circular photogalvanic effect, the generation
of the spin-valley-coupled photocurrent has been demonstrated in chalcogenides3 . Continuously tuning the valley-polarized current so far has remained largely
unexplored in monolayer devices. Here we show the voltage-tunable photocurrent polarization can be achieved in monolayer MoS2 where electric field facilitates
the disassociation of excitons and the carrier drift. Gating that modulates the contact barrier and carrier density can switch the monolayer photocurrent
polarization on and off with a large valley-polarized current on-off ratio greater than 103 . The efficient electrical tuning of valley-polarized photocurrent opens
new possibilities for exploiting polarized currents in monolayer semiconductor devices.
1 Thiswork is supported by the National Science Foundation MRSEC program (DMR-1121262) and the U.S. Department of Energy (BES DE-SC0012130).
N.P.S. is an Alfred P. Sloan Research Fellow.
2 D. Xiao, et al. Phys. Rev. Lett. 99, 236809 (2007)
3 H. Yuan, et al. Nat. Nanotechnol. 9, 851 (2014)
12:27PM B33.00005 Valley Polarization of Dark Excitons in Tungsten Diselenide , CHAW KEONG
YONG, JASON HORNG, IQBAL BAKTI UTAMA, FENG WANG, Department of Physics, University of California, Berkeley The recently discovered monolayer
transition metal dichalcogenides (TMDs) provide a platform to explore new coupled spin-valley physics. Here, we used femtosecond transient absorption (TA)
spectroscopy to directly probe the ultrafast recombination dynamics of electrons and holes in both K and K valley in monolayer tungsten diselenide (WSe2 ).
Following circularly polarized excitation with femtosecond pulse, we observed the A excitons and B excitons exhibit opposite valley polarization and persists to
few 10s-picosecond timescales. The conduction band of B-exciton is lying below that of A-exciton in monolayer WSe2 , allows the initially photoexcited electrons
in the K valley of A-exciton relax to the conduction band of B-exciton in the K valley in sub-100 femtosecond timescales to give opposite valley polarization for
electron and hole. For TMDs with B-exciton conduction band lying above that of A-exciton, such opposite valley polarization of electrons and holes diminishes.
Our results shed light for the importance of energetics in the control of valley polarization in atomically thin TMDs.
12:39PM B33.00006 Tuning the valley polarization of localized excitons in atomically thin ma-
terials , CHITRALEEMA CHAKRABORTY, LIANGYU QIU, KENNETH GOODFELLOW, SAJAL DHARA, NICK VAMIVAKAS, University of Rochester
Single photon emitters localized in atomically thin materials have begun to receive much attention from the solid-state quantum optics and quantum photonics
communities. In this work we study the quantum emitters present in single layer tungsten diselinde and perform polarization resolved photoluminescence mea-
suements in order to understand the electronic structure of the confined excitons. The emitters are embedded in a van der Waals heterostructure-based diode
where quantum confined Stark shift from the excitons is observed. Moreover, we have also demonstrated tunable valley polarization of the confined excitons as
a function of the applied electric field.
12:51PM B33.00007 Ultrafast valley depolarization dynamics in monolayer transition metal

dichalcogenides , STEFANO DAL CONTE, FEDERICO BOTTEGONI, EVA POGNA, Politecnico di Milano, DOMENICO DE FAZIO, Cambridge
Graphene Centre, University of Cambridge, FRANCO CICCACCI, Politecnico di Milano, ANDREA FERRARI, Cambridge Graphene Centre, University of
Cambridge, GIULIO CERULLO, MARCO FINAZZI, Politecnico di Milano The ability to control the valley degrees of freedom is the foundation of the
emerging field of valleytronics. Atomically thin transition metal dichalcogenides, thanks to the interplay between the spin and the momentum of the carriers, are
a promising platform for the implementation of new devices exploiting the valley and spin degrees of freedom. Here, we measure the exciton valley relaxation
dynamics in monolayer MoS2 by time-resolved Faraday rotation. We find that the temporal evolution of the Faraday angle has a double exponential decay,
showing that the intervalley scattering of the photogenerated excitons is extremely quick (200 fs). On a slower time scale, a residual component of the valley
polarization, lasting few ps, is detected. This physical scenario is confirmed by time-resolved circular dichroism experiments where the transient variation of the
transmission is measured by co- and counter-circularly polarized broadband pulses. The intervalley relaxation processes of other two dimensional semiconductors
(i.e. WS2 ) have been studied with the same techniques at different probe energies, close to the excitons and the trion resonances. We also investigate how the
valley relaxation dynamics depends on the density of the photoexcited carriers and the energy of the excitation pulses.
1:03PM B33.00008 Doping-Dependent Study of Valley Relaxation Dynamics in Monolayer

Transition Metal Dichalcogenides , YI-HSIN CHIU, ZEFANG WANG, KIN FAI MAK, JIE SHAN, Pennsylvania State Univ Due to
inherent broken inversion symmetry and the resulting spin-valley coupling, monolayer transition metal dichalcogenides (TMDs) hold great promise for exploiting
valley-dependent physics and applications in electronics and optoelectronics. Here, we report an investigation of the valley relaxation dynamics of excitons in
monolayer WSe2. Both the electron- and hole-doped regime can be readily accessed with a systematic variation of doping density in dual gated field-effect
transistors of monolayer WSe2. Exciton valley polarization is probed by time-resolved photoluminescence measurements at varying temperatures, revealing
intriguing dynamics with distinct depolarization behaviors in the two doping regimes. These observations highlight the importance of the electronic structure in
the valley relaxation dynamics and shed light on the effect of valley-dependent electron-hole exchange and many-body interactions in atomically thin TMDs.
1:15PM B33.00009 Long valley lifetime of free carriers in monolayer WSe2 , YAN TENGFEI, XIAODONG
CUI, University of Hong Kong Monolayer transition metal dichalcogenids (TMDs) feature valley degree of freedom, giant spin-orbit coupling and spin-valley
locking. These exotic natures stimulate efforts of exploring the potential applications in conceptual spintronics, valleytronics and quantum computing. Among
all the exotic directions, a long lifetime of spin and/or valley polarization is critical. The present valley dynamics studies concentrate on the band edge excitons
which predominates the optical response due to the enhanced Coulomb interaction in two dimensions. The valley lifetime of free carriers remains in ambiguity.
In this work, we use time-resolved Kerr rotation spectroscopy to probe the valley dynamics of excitons and free carriers in monolayer tungsten diselinide. The
valley lifetime of free carriers is found around 2 ns at 70 K, about 3 orders of magnitude longer than the excitons of about 2 ps. The extended valley lifetime
of free carriers evidences that exchange interaction dominates the valley relaxation in optical excitation. The pump-probe spectroscopy also reveals the exciton
binding energy of 0.60 eV in monolayer WSe2 .
1:27PM B33.00010 Tuning of spin-orbit coupling in heterostructures formed by transition

metal dichalcogenides and graphene1 , SATRIO GANI, ERIC WALTER, ENRICO ROSSI, William & Mary Coll Graphene and bilayer
graphene have extremely high mobilities but negligible spin orbit coupling (SOC). The ability to induce significant SOC in graphene without reducing its mobility
would make it an ideal system to study transport properties that rely on the presence of SOC. Recent experimental results suggest that this could be achieved
in van der Waals heterostructures in which graphene is in close proximity to materials with significant SOC. Using ab initio methods we systematically study
the electronic structure of heterostructures formed by monolayers of transition metal dichalcogenides (TMDs) and graphene, or bilayer graphene. We consider
heterostructures with different number of layers, different TMDs, and different stacking configurations to identify the optimal configurations that enhance the
spin-orbit coupling in the graphenic layer and the key parameters of the structures that control its strength.
1 Work supported by NSF Grant No. DMR-1455233 and ARO Grant No. W911NF-16-1-0387.
1:39PM B33.00011 Spin-Orbit Coupling Effects on Excitonic States in Transition Metal

Dichalcogenides1 , GAOFENG XU, University at Buffalo, BENEDIKT SCHARF, University of Regensburg, ALEX MATOS-ABIAGUE, IGOR ZUTIC,
University at Buffalo Strong Coulomb interactions in two-dimensional materials made of transition metal dichalcogenides (TMDs) have pronounced correlation
effects in their optical properties. In particular, excitonic states have significant signatures in the absorption spectrum of TMD layer structures. These signatures
can be affected by the sizable spin-orbit coupling (SOC) resulting from the lack of inversion symmetry of a single-layer TMD deposited on a substrate. Starting
from a single-particle effective model, we use Bethe-Salpeter equation to calculate the effects of the SOC on both the excitonic states and corresponding optical
absorption of the single-layer TMD.
1 U.S. DOE, Office of Science BES, Award No. DESC0004890
1:51PM B33.00012 Faraday Rotation in Single Layer Semiconductors with Anisotropic Carrier
Effective Mass , JOHN CAVIN, Washington Univ, LI YANG COLLABORATION Faraday rotation is a magneto-optical effect wherein the polarization
of light is rotated upon transmission through some medium. Media where this effect is known to occur include plasmas, semiconductors, and some organic
material. Typically, the angle of rotation is proportional to the distance the light travels through the medium. For this reason, it was a surprise when giant
Faraday rotation was discovered in quintessentially thin graphene half a decade ago. Whereas symmetry clearly causes carriers in graphene to have isotropic
effective masses, our research explored the nature of Faraday rotation in a single-layer materials with anisotropic carrier effective mass. One possible example of
such a material would be black phosphorus. We reevaluated and rederived the Drude model expression of Faraday rotation in the framework of general effective
mass. The result was non-trivial polarization-dependence: different rotation angles for different initial polarization states. Additionally, the Faraday rotation
matrix is not norm-conserving, indicating energy exchange between carriers and the optical field. We believe these properties could prove useful in sensors,
polarization rotators, and polarization measurement devices.
2:03PM B33.00013 Electrical control of intervalley scattering via the charge state of defects1
, BAOMING YAN, State Key Laboratory for Artificial Microstructure and Mesoscopic Physics,Peking University, Collaborative Innovation Center of Quantum
Matter,Beijing We study the intervalley scattering in defected graphene by low-temperature transport measurements. The scattering rate is strongly
suppressed when defects are charged. The finding highlights screening of the short-range part of a potential by the long-range part. Experiments on calcium
adsorbed graphene confirm the role of a long-range Coulomb potential. This effect is applicable to other multivalley systems, provided that the charge state of
a defect can be electrically tuned. Our result provides a new means to electrically control valley relaxation and has important implications in valley dynamics in
valleytronic materials.
1 Thiswork was supported by the National Key Basic Research Program of China (No. 2012CB933404 and No. 2013CBA01603) and NSFC (Projects
No.11074007, No.FQ 11222436, and No. 11234001).

Session B34 DMP GERA: Thermoelectrics - Sn-Se and Modeling 297 - Chris Wolverton, Northwestern
University
11:15AM B34.00001 Structure and Properties of Sn2 Se3 , a mixed valent tin selenium
compound.1 , GUANGZONG XING, YUWEI LI, Univ of Missouri - Columbia, XIAOFENG FAN, LIJUN ZHANG, Jilin University, DAVID SINGH,
Univ of Missouri - Columbia Sn2 Se3 is a possibly expected phase based on analogy with Sn2 S3 but it has never been reported. It is of interest due to
reported phase change memories using this composition using transitions between an amorphous phase and an unknown crystalline phase. We identify the crystal
structure Sn2 Se3 and report its properties at ambient pressure based on the ab initio evolutionary methodology for crystal structure prediction implemented in
the Calypso code. We find a structure based on Sn-Se ribbons with clear Sn(II)and Sn(IV)sites similar to the structure of Sn2 S3 . Compared with the known
phase SnSe (Pnma) +SnSe2 (P-3m1 ), the energy is only 2.3meV/atom higher. The electronic structure of this phase shows mixed valent tins Sn2+ and Sn4+
in this compound. A small band gap of 0.023 eV is obtained from the band structure consistent with the small resistance reported by Kyung-Min Chung et al.
1 Work at the University of Missouri is supported by DOE through the S3TEC EFRC
11:27AM B34.00002 The electrical and thermoelectric properties of isoelectronic doping in

SnSe : a first principles study* , DUC CUONG DO, S.H. RHIM, Department of Physics and Energy Harvest Storage Research Center,
University of Ulsan, Republic of Korea, JOO-HYOUNG LEE, School of Materials Science and Engineering, Gwangju Institute of Science and Technology,
Republic of Korea, SOON CHEOL HONG, Department of Physics and Energy Harvest Storage Research Center, University of Ulsan, Republic of Korea SnSe
has been well-known as an excellent thermoelectric material with the highest ZT up to 2.6 at high temperature . Recently, there has been much attention
on the thermoelectric properties of SnSe-based materials. In this work, we present a first-principles study on the electrical and thermoelectric properties of
SnSe by isoelectronic doping; substitutions of C, Si, and Ge for the Sn site and S and Te for the Se site, with 3.125 and 6.250% concentration. Among those
dopants, C gives a big modification of band structure with the band gap reduced by the defect levels in the band gap, whereas changes in band structure by
other dopants are negligible. It is suggested that the C doped SnSe can improve the Seebeck coefficient near room temperature and enhance the power factor
at high temperature, because of the electrical conductivity enhanced by the localized defect state of the C doped SnSe. * This work is supported by grants from
the Priority Research Centers Program (Grant No. NRF-2009-0093818) and the Basic Science Research Program (Grant No. NRF-2015R1A2A2A01003621)
through NRF funded by the MOE and MSIP of Korea.
11:39AM B34.00003 First-principles study on the high thermoelectric efficiency originating

from pudding-mold bands in n- and p-type SnSe , HITOSHI MORI, HIDETOMO USUI, MASAYUKI OCHI, KAZUHIKO
KUROKI, Department of Physics, Osaka University The performance of thermoelectric conversion is evaluated by the dimensionless figure of merit ZT =
(S 2 /)T, where , S, , and T are the electrical conductivity, thermopower, thermal conductivity, and temperature, respectively. Recently, it has been
experimentally found that SnSe exhibits a high ZT =2.6 at 923 K [1]. Its high ZT is mainly due to the ultralow thermal conductivity. Some theoretical studies
have shown that the ultralow thermal conductivity originates from strong anharmonicity of the phonons, and suggested that ZT could be further increased by
doping electrons or holes[2,3]. In the present study, we analyze the thermoelectric properties of the carrier-doped SnSe to reveal the origin of its even higher
performance. Using the first-principles calculation and adopting the Boltzmann equation, we obtain the electrical conductivity and the thermopower. We find
that the pudding-mold-shaped band structure [4] enhances its thermoelectric performance not only in the hole-doped [2] but also in the electron-doped regime,
where the Bloch states at the Fermi level originate from Se px in the former, and Sn py in the latter. [1] L.-D. Zhao et al., Nature 508, 373 (2014). [2] K.
Kutorasinski et al., Phys. Rev. B 91, 205201 (2015). [3] R. Guo et al., Phys. Rev. B 92, 115202 (2015). [4] K. Kuroki and R. Arita, J. Phys. Soc. Jpn. 76,
083707 (2007).
11:51AM B34.00004 Electron and Phonon Transport in SnSe 2D Nanoplatelets , FENGJIAO LIU,
Department of Physics & Astronomy, CNI, Clemson University, LONGYU HU, Department of Chemistry, Clemson University, RAHUL RAO, Air Force Research
Laboratory, WPAFB, TAGHI DARROUDI, AMRL, Clemson, PING-CHUNG LEE, Institute of Physics, Academia Sinica, Taipei 11529, Taiwan, SRIPARNA
BHATTACHARYA, CNI, Clemson University, YANG-YUAN CHEN, Institute of Physics, Academia Sinica, RAMAKRISHNA PODILA, APPARAO M. RAO,
CNI and COMSET, Clemson University, CNI TEAM, AIR FORCE RESEARCH LABORATORY COLLABORATION, EM LABORATORY COLLABORATION,
ACADEMIA SINICA TEAM Bulk single crystalline SnSe is a new promising thermoelectric material with a remarkably low thermal conductivity() at
above phase transition temperature (973K). Although the origin of the intrinsically low of SnSe was previously attributed to strong anharmonicity in the
chemical bonds, our recent work revealed that low density is another cause of the low of the reported SnSe single crystals (Nature 539 (7627), E1-E2).
Two-dimensional (2D) SnSe single crystalline nanoplatelets (NPs) provide an excellent platform to probe the true anharmonic effects in SnSe, which still remain
elusive. A comprehensive array of tools such as EDX, EBSD and micro-Raman spectroscopy were used for characterizing 2D SnSe NPs grown using chemical
vapor deposition. SnSe NPs with A1g, B3g, A2g and A3g vibrational modes identified by Raman spectroscopy grow along [100] direction. High-temperature
thermopower and electrical conductivity will be presented.
12:03PM B34.00005 The achievement of high ZT in n-type SnSe single crystal , SUNGLAE CHO, VAN
QUANG NGUYEN, GANBAT DUVJIR, VAN THIET DUONG, University of Ulsan, Ulsan, SUYONG KWON, JAEYONG SONG, Korea Research Institute of
Standards and Science (KRISS), Daejeon, JAEKI LEE, JIEUN LEE, SUDONG PARK, Korea Electrotechnology Research Institute (KERI), Changwon, TAEWON
MIN, JAEKWANG LEE, Pusan National University, Pusan, THI MINH HAI NGUYEN, ANH TUAN DUONG, JUNGDAE KIM, University of Ulsan, Ulsan
SnSe is a two dimensional (2D) layered semiconductor with strong Sn-Se bonding along b c plane and weaker bonding along a axis direction, resulting in a
strong anisotropic transport properties. Recently, Zhao et al. reported that high thermoelectric power factor and low thermal conductivity at high temperature
make SnSe as a very good p-type thermoelectric material; ZT values along b and caxes are up to 2.6 and 2.3 at 923 K, respectively. They attributed the
remarkably high ZT value along the b axis to the intrinsically low lattice thermal conductivity in SnSe. More recently, two first-principles calculations predicted
good thermoelectric performances in both n- and p-type SnSes and better n-type thermoelectric properties than p-type SnSe and J. Yang et al. predicted
ZT3.1 in n- type SnSe. Here, we report that n-type SnSe single crystals were successfully synthesized by substituting Bi at Sn sites. In addition, it was found
that the carrier concentration increases with Bi content, which has a great influence on the thermoelectric properties of n-type SnSe single crystals. Indeed, we
achieved the maximum ZT value of 2.2 along b axis at 733 K in the most highly doped n-type SnSe with a carrier density of -2.1 1019 cm3 at 773 K.
12:15PM B34.00006 Optimization of p-type SnSe thermoelectric performance by controlling

vacancies. , NGUYEN 1VAN QUANG, DUONG ANH TUAN, DUONG VAN THIET, NGUYEN THI MINH HAI, GANBAT DUVJIR, TRINH THI LY, KIM
JUNGDAE, CHO SUNGLAE , University of Ulsan SnSe is a p-type layered semiconductor with orthorhombic structure, whose ZT of 2.6. So far, several
doping studies have been done for this material to optimize carrier concentrations 1019 -1020 cm3 where the maximum ZT usually occurs. Recently, we have
investigated intrinsic defects in SnSe using STM, resulting in that the Sn vacancy moves the Fermi energy inside dispersive valence band and produces extra
holes, leading to the p-type characteristics of SnSe. Here we report that Sn vacancies of SnSe have been successfully controlled by changing cooling rate during
the growth. The hole concentration is found to linearly increase with cooling rate, confirmed by Hall measurement and STM images. Room temperature hole
concentrations were 0.53, 0.94, 2.00, 2.70, and 6.40 1017 for samples with the cooling rate of 0.5, 1.0, 2.0, 3.0, and 5.0 o C/h, respectively. The electrical
conductivity decreased while Seebeck coefficient increased with cooling rate. The optimal cooling rate to achieve the highest ZT as well as the thermoelectric
properties will be discussed.
1 Corresponding author
12:27PM B34.00007 How hybrid exchange affects thermoelectric transport properties of

Cu2Se, III-V semiconductors, and half Heuslers: Accurate grid sampling enabled with a cor-
rected k.p scheme.1 , KRISTIAN BERLAND, Univ of Oslo, OLE MARTIN LVVIK, Univ of Oslo, Sintef, CLAS PERSSON, Univ of Oslo Accurate
first-principle predictions of electronic transport (i.e. conductivity, Seebeck, etc.) is challenging to obtain. It demands both a good account of scattering and
band structure. For Boltzmann transport calculations, the Brillouin zone needs to be sampled very densely, limiting the applicability of brute-force calculations
with sophisticated methods such GW and hybrid functional calculations in density functional theory (DFT). Here we study the importance of the band structure
by comparing results of hybrid and standard functionals. To make this comparison possible, we make use of a recently developed corrected k.p-based interpo-
lation scheme that enables rapid convergence of the grid sampling [arxiv.org/abs/1607.01429]. The method is also applicable to properties such as density of
states and dielectric functions. Beyond improving the band-gap issue, we show how using a hybrid functional based band structure can significantly impact the
thermoelectric properties of direct band gap materials and materials with conduction and valence states with strong d-electron character. Further demonstrating
the utility of the method, we present results a computational screening of the thermoelectric properties of a range of half Heusler compounds.
1 THELMA project (Project no. 228854) supported by the Research Council of Norway.
12:39PM B34.00008 Harnessing Intervalley Scattering for High zT Thermoelectrics1 , ROBERT

MCKINNEY, Colorado School of Mines, PRASHUN GORAI, VLADAN STEVANOVIC, ERIC TOBERER, Colorado School of Mines, National Renewable Energy
Lab (NREL) Convergence of multiple valleys in the band edges improves the charge transport properties necessary for enhancing thermoelectric performance.
Typically, these valleys are considered equivalent and intervalley scattering is neglected. Using the Boltzmann approach, we calculate the transport coefficients
within the transport distribution function (TDF) formalism2 for a multivalley band structure. We consider scattering between two valleys with very different
effective masses that are offset in the reciprocal space. The resultant TDF is highly assymmetric about the Fermi level, which enhances thermoelectric
performance. Guided by this model, we have performed a high-throughput computational search to identify band structures of known materials (calculated
with density functional theory) that show similar characteristics - sharp increase in the density of states within a few kB T of the band edge. More detailed and
higher accuracy calculations have been performed on the identified candidates. We therefore demonstrate that intervalley scattering, which is usually ignored in
thermoelectrics, can be harnessed as an energy-filtering method to enhance thermoelectric performance.
1 NSF Grant No. DMR-1555340

2 G.D. Mahan and J.O. Sofo, PNAS 93, 7436 (1996)
12:51PM B34.00009 Thermoelectric Materials and Novel Thermoelectric Phenomena , MARCO

FORNARI, Department of Physics, Central Michigan University Striking the balance between thermal and charge transport is a main goal when searching
for optimized thermoelectric materials. This difficult task can be achieved by controlling detailed features in the band structure as well as increase the phonon
scattering mechanisms. We will discuss methodologies developed in the AFLOW consortium (www.aflow.org) to improve the quality and the speed of the
theoretical predictions through a set of examples. Specifically novel rattling mechanism in oxy-chalcogenides, electronic bands convergence due to Ca- and
Ga-doping in SnTe, and novel thermoelectric minerals.
1:27PM B34.00010 Electron and Phonon Properties of Type II Sn Clathrates via First Prin-
ciples Methods.1 , ARTEM KHABIBULLIN, KAYA WEI, University of South Florida, HUAN TRAN, University of Connecticut, GEORGE NOLAS,
LILIA WOODS, University of South Florida Clathrates are cage-like materials where high carrier mobility can coexist with low thermal conductivity. Much
of the work to date has focused on the role of the guest atoms inside type I clathrate framework. The rattling of the guest atoms inside the clathrate voids is
an effective way to reduce the lattice thermal conductivity leading to enhancing the figure of merit of a thermoelectric material. The focus of our investigation
are type II Sn clathrates, which have been explored to a lesser extent as compared to Si or Ge materials. We present results from density functional theory
simulations for calculated lattice structure, electronic structure and phonon dynamics properties. Our comprehensive investigation shows that the type of guest
atoms and cage substitution via Ga atoms strongly affect the energy band structure coupled with anharmonicity effects originating from the guest atoms.
Unusual effects arising from weak van der Waals interactions and important signatures in the Gruneisen parameters have also been identified. Our study expands
upon the fundamental understanding of clathrate materials as new pathways for property modifications are presented.
1 Support from the U.S. National Science Foundation under Grant No. DMR-1400957 is acknowledged.
1:39PM B34.00011 First-principles Study of Electronic and Thermal Transport Properties of
Pb1x Mx Te (M=Mg, Ca, Sr, Ba)1 , YI XIA, MARIA CHAN, Argonne National Laboratory PbTe is an excellent thermoelectric material
because of high power factor and low lattice thermal conductivity. Recent studies by Kanatzidis et al. showed significant enhancement in the ZT of PbTe doped
with Na, Mg and Sr. However, fundamental understanding of the contribution of various mechanisms to the enhancement of ZT is far from satisfactory. In
this talk, we will discuss first principles density functional theory (DFT) investigations of the electronic and lattice aspects of thermal transport in doped PbTe.
Electronically, we studied the effects of alloying elements (Mg, Ca, Sr and Ba) on electronic band structures and transport coefficients of PbTe. We investigated
the difference between direct and Wannier interpolations, and effects of exchange-correlation functional and spin orbit coupling, in terms of band velocities and
electrical conductivity. Carrier lifetimes of pristine PbTe due to electron-phonon interaction will also be reported. We also calculated lattice thermal conductivity
(KL) of pristine MTe. Comparison between single mode relaxation time approximation and iterative solution of Boltzmann transport equation is made. Extracted
2nd- and 3rd-order force constants were further utilized to illustrate the mechanism of phonon softening in KL reduction.
1 Thework was supported by MICCoM (http://miccom-center.org/), as part of the Computational Materials Sciences Program funded by the U.S.
Department of Energy, Office of Science, Basic Energy Sciences.
1:51PM B34.00012 Ab-initio study of electron transport in lead telluride , QICHEN SONG, TEHUAN LIU,
JIAWEI ZHOU, GANG CHEN, Massachusetts Inst of Tech-MIT Nanostructuring has recently witnessed great success in improving materials thermoelectric
efficiency. One key aspect of this method lies in the fact that mean free paths of phonons are typically larger than those of electrons, and therefore nanostructures
with certain grain sizes can reduce the thermal conductivity while preserving the good electrical property. Despite recent computational and experimental progress
on identifying the phonon mean free path spectrum, the quantitative electron mean free path spectrum has been mostly unknown, especially considering practical
thermoelectric materials having complex structures. In this work, we perform a fully first-principles method to study the electron transport in a prototypical
thermoelectric material - PbTe, which has shown to exhibit good thermoelectric performance and strong spin-orbital coupling. Such first-principles method
enables us to study the electron transport mode by mode, providing detailed scattering mechanisms and mean free path spectrum. Specifically, we find that
despite of the large dielectric constant of PbTe, the polar scattering is comparable with acoustic deformation potential scattering, with the electrical transport
properties agreeing well with experiments. This work is supported by DOE EFRC (Grant No. DE-SC0001299).

Session B35 DCMP DMP: Experimental Techniques and Results: Static High Pressure Physics
298 -
11:15AM B35.00001 New Hydrides in the S-Se-P-H system synthesized at High Pressure-
High Temperature conditions1 , M. AHART, A. K. MISHRA, M. SOMAYAZULU, C. Y. PARK, Y. MENG, Carnegie Institution of
Washington, R. J. HEMLEY, George Washington University Although S-H system has been proved to be a remarkable high pressure superconductor with
the observation of highest TC 203 K by Drozdov et al, there is need to stabilize this family of hydrides at lower pressures and explore their superconducting
properties. We have studied the analogous Se-H as well as the related solid solutions such as S:Se(50:50)-H, S:P(90:10)-H, S:P(10:90)-H system to realize
new materials. In all these systems it has been possible to form hydrogen rich van der Waals compound (H2 S)2 H2 and its analogs at pressures below 10 GPa
and 800 K. Synthesis of these compounds are confirmed by XRD and Raman measurements. Some of them have been synthesized at higher pressures utilizing
laser heating. We present details spectroscopic measurements as well as synchrotron x-ray diffraction measurements at ambient temperature as well as at low
temperatures.
1 This work is supported by EFree (DE-SC0001057) and CDAC (DE-NA00006)
11:27AM B35.00002 High pressure Fermi Surface measurements of the High Temperature
Superconductor YBaCuO1 , STAN TOZER, AUDREY GROCKOWIAK, WILLIAM CONIGLIO, National High Magnetic Field Laboratory,
LOUIS TAILLEFER, NICOLAS DORION-LEYRAUD, University of Sherbrooke, CYRIL PROUST, LNCMI, ERIK KAMPERT, HLD, DOUG BONN, UBC,
WALTER HARDY, RUIXING LIANG, University of British Columbia, NHMFL TEAM, UNIVERSITY OF SHERBROOKE TEAM, LNCMI TEAM, HLD TEAM,
UNIVERSITY OF BRITISH COLUMBIA TEAM Many quantum materials exhibit similar phase diagrams at low temperature, leading to a great deal of
interest into a common mechanism for a universal phase diagram. The typical ingredients of such phase diagrams include an antiferromagnetic phase, a
superconducting dome, and possibly one, or several quantum critical points. Temperature versus chemical doping is one traditional way to look at such materials,
however thermodynamic variables such as magnetic field or hydrostatic pressure have proved to be powerful tools to explore this phase diagram. Our group
performed static high pressure SdH fermiology studies of YBCO at He-3 temperatures to fields of 70 T using an RF tank circuit based on a tunnel diode
oscillator.
1 Funded by the DOE/NNSA under DE-NA0001979 and performed at the National High Magnetic Field Laboratory, which is supported by NSF
Cooperative Agreement No. DMR-1157490 and by the State of Florida and HLD in Dresden.
11:39AM B35.00003 Superconductivity in the high pressure phases of barium1 , D. E. JACKSON, J.

J. HAMLIN, Univ of Florida - Gainesville At high pressure, barium goes through a series of structural phase transitions. Recently, low temperature x-ray
diffraction measurements identified a a new structural phase at low temperatures (Ba-VI). Since Ba-VI appears to be accessible only via compression at low
temperatures, the superconducting properties of Ba-VI are not well characterized. In this work, we used a bellows driven diamond anvil cell which allows us to
load and unload pressure at low temperature to study the superconducting properties of Ba-VI. AC magnetic susceptibility measurements were used to measure
the superconducting transition temperature and volume fraction in order to map out the superconducting properties of the stable and metastable phases of
barium.
1 Equipment development partially supported by the NHMFL User Collaboration Grants Program, NSF Cooperative Agreement DMR-1157490 and the
State of Florida. Measurements supported by DMR-1453752.
11:51AM B35.00004 Time resolved x-ray diffraction: dynamics of pressure induced structural
phase transition in bismuth.1 , ZSOLT JENEI, WILLIAM J. EVANS, Lawrence Livermore Natl Lab, ZUZANA KONOPKOVA, European XFEL,
HANNS-PETER LIERMANN, Detches Electronen-Synchrotron High brightness synchrotrons and fast high performance detectors allow direct measurement
of structural phase transition in dynamic regime. We have used dynamic diamond anvil cell at 3rd generation synchrotron facilities to study pressure induced
phase transitions from slow to fast compression rates. Dynamic pressure changes can dramatically influence the microstructure of metals and phase boundaries
in the pressure-temperature space. We explore the rich phase diagram of bismuth and discuss the effects of compression rate on solid-to-solid phase transition
pressures in bismuth.
1 This work performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344
12:03PM B35.00005 High pressure study on ZnCr2S4 spinel , YUEJIAN WANG, ILIAS EFTHIMIOPOULOS,
THOMAS LOCHBILER, Oakland University, VLADIMIR TSURKAN, ALOIS LOIDL, University of Augsburg We have performed structural and vibrational
studies on the magnetically frustrated ZnCr2S4 spinel under high pressure up to 42 GPa. The starting materials crystallize in a cubic phase with space group
Fd-3m. Upon pressure increasing, two reversible structural transitions were observed at 22 GPa and 31 GPa, respectively. The first high-presure phase is
identified as a tetragonal I41/amd phase, whereas the second pressure-induced transition is attributed to an orthorhombic distortion of the tetragonal cell. We
also detected the presence of a secondary (minority) high-pressure phase in those high pressure phases. Careful inspection of the starting Fd-3m phase revealed a
previously unnoticed isostructural transition, which is intimately connected with changes in the electronic properties. Finally, close comparison with the behavior
of relevant Cr-bearing chalcogenide spinels revealed that the Fd-3m I41/amd transition pressure depends on the ratio of the magnetic exchange interactions
active in these systems, i.e. it appears to originate from a spin-driven Jahn-Teller effect.
12:15PM B35.00006 High-pressure structural study of Ammonium Perchlorate1 , ELISSAIOS STAVROU,

JOSEPH ZAUG, SORIN BASTEA, PAULIUS GRIVICKAS, Lawrence Livermore Natl Lab, ERAN GREENBERG, Center for Advanced Radiation Sources,
MARTIN KUNZ, Lawrence Berkeley Laboratory Ammonium perchlorate (AP) with the chemical formula NH4 ClO4 is a powerful energetic oxidizer used as
an ingredient in rocket propellants and explosive formulations. For this reason, its structural properties under extreme conditions have attracted considerable
attention (M. Dunuwille et al., S. Hunter et al.). However, its structural properties under pressure are not completely understood. In addition to its importance
as an energetic oxidizer, AP is one of the simplest supramolecular systems. Thus, a structural study of AP under pressure can provide crucial information
in the context of the emerging field of high pressure supramolecular chemistry. Ammonium perchlorate has been studied using x-ray diffraction and Raman
spectroscopy up to the record pressure of 40 GPa. The results reveal a pressure-induced first order phase transition at 4 GPa, in agreement with previous
studies. However, preliminary analysis of our results contradicts with the previously proposed high-pressure phase, as determined by neutron diffraction. No
further structural phase transitions have been observed up to the highest pressure of this study. Intermolecular bonding between NH4 and ClO4 ions will be
discussed based on Raman spectroscopy measurements.
1 This
work was performed under the auspices of the U. S. Department of Energy by Lawrence Livermore National Security, LLC under Contract
DE-AC52-07NA27344.
12:27PM B35.00007 Pressure-induced superconductivity in the giant Rashba system BiTeI1 ,

DERRICK VANGENNEP, ANDREAS LINSCHEID, DANIEL JACKSON, University of Florida, SAM WEIR, LLNL, YOGESH VOHRA, University of Alabama,
HELMUTH BERGER, Ecole Polytechnique Federale de Lausanne, GREG STEWART, RICHARD HENNIG, PETER HERSHFELD, JAMES HAMLIN, University
of Florida At ambient pressure, BiTeI is the first material found to exhibit a giant Rashba splitting of the bulk electronic bands. At low pressures, BiTeI
undergoes a transition from trivial insulator to topological insulator. At still higher pressures, two structural transitions are known to occur. We have carried
out a series of electrical resistivity and AC magnetic susceptibility measurements on BiTeI at pressure up to 40 GPa in an effort to characterize the properties
of the high-pressure phases. A previous calculation found that the high-pressure orthorhombic P 4/nmm structure BiTeI is a metal. We find that this structure
is superconducting with Tc values as high as 6 K. AC magnetic susceptibility measurements support the bulk nature of the superconductivity. Using electronic
structure and phonon calculations, we compute Tc and find that our data is consistent with phonon-mediated superconductivity.
1 Supported
by NSF DMR-1157490 and DMR-1453752 (DV, DEJ, JJH), US DOE DEFG02-05ER46236 (AL and PJH), DOE-NNSA de-na0002928 and
DE-AC52-07NA27344 (STW and YKV), and US DOE FG02-86ER45268 (GRS).
12:39PM B35.00008 Synthesis of Calcium polyhydrides at high pressure and high temperature1
, AJAY KUMAR MISHRA, MUHTAR AHART, MADDURY SOMAYAZULU, C. Y. PARK, Geophysical Laboratory, Carnegie Institution of Washington, Wash-
ington DC, RUSSEL J. HEMLEY, George Washington University, Washington DC With the discovery of highest Tc, in H2S system by Drozdov et al. there is
a renewed interest in synthesizing hydrogen rich materials as possible high Tc conventional superconductors. Recently there have been first principles predictions
about alkaline and transition metal hydrides which are predicted to have higher TC . Hence, in order to synthesize higher hydrides of calcium we have loaded
calcium metal and hydrogen in diamond anvil cell equipped with internal resistive heater. A new polyhydride of calcium, CaHx (x>2) is synthesized at high
pressure and high temperatures 22 GPa and 500 deg C. It has been characterized and its structure is determined to be double hexagonal type. Compression
behavior of this new hydride has been studied. On decompression it is unstable and decomposes into lower polyhydride of calcium. At higher pressures of
121 GPa and 600 deg C, single crystal like new polyhydride CaHx with larger unit cell has been synthesized. We will present details of this newly synthesized
superhydride as well as our attempts to characterize its superconducting properties.
1 EFree (DE-SC0001057); CDAC (DE-NA-00006)
12:51PM B35.00009 Temperature dependence of alpha-epsilon phase transition in iron under

high pressure , ESEN ALP, WENLI BI, JIYONG ZHAO, MICHAEL HU, THOMAS TOELLNER, Argonne National Laboratory, Advanced Photon
Source, STANISLAV SINOGEIKIN, Carnegie Institute of Science, HP-CAT TEAM, APS 3-ID TEAM Temperature dependence of magnetic and structural
phase transition in alpha-iron (bcc) under high pressure to epsilon iron (hcp) has been studied using nuclear resonant scattering of synchrotron radiation between
10-620 K. A detailed and precise phase boundary to determine the slope of dT/dP is determined. The experiments were conducted at the Advanced Photon
Source during the hybrid fill mode, which provides unprecedented accuracy in determining the relative phase around the transition region. We will discuss
possible mechanisms in light of extensive prior literature on the dependence of alpha-to-epsilon phase transition in iron under high pressure.
1:03PM B35.00010 Phase diagram determination of -Uranium under pressure by single crys-
tal x-ray diffraction1 , WILLIAM CONIGLIO, AUDREY GROCKOWIAK, National High Magnetic Field Laboratory, GASTON GARBARINO,
European Synchrotron Radiation Facility, MALCOLM MCMAHON, University of Edinburgh, STAN TOZER, National High Magnetic Field Laboratory We
grew single crystal -Uranium and studied its crystallographic properties at pressures up to 1.3 GPa using the ID-27 beam-line at the European Synchronon
Radiation Facility. At low temperatures and pressures, we observed clear satellite peaks on the orthorhombic structure, indicating one or more transitions into
the charge-modulated phases.
1 NNSA SSAA DE-NA0001979, European Synchrotron Radiation Facility
1:15PM B35.00011 Pressure and Temperature Dependent Raman Spectroscopy of Chalco-

genide Perovskites , NELSON GROSS, SAMANTHE PERERA, XIUCHENG WEI, State University of New York at Buffalo, YIYANG SUN, None,
SHENGBAI ZHANG, Rensselaer Polytechnic Institute, HAO ZENG, B. A. WEINSTEIN, State University of New York at Buffalo Inorganic semiconductors
known as chalcogenide perovskites including BaZrS3 and its alloys, show potential for application in photovoltaics. The phonon frequencies of BaZrS3 have
been investigated using Raman spectroscopy as a function of temperature from 14 K to 295 K at 1 atm, as well as a function of pressure up to 8.9 GPa at 295
K and up to 6.8 GPa at 120 K. In the range measured, pressure shifts of Raman peaks show no mode softening, indicating a robust and stable material in the
Pnma space group. Due to this stability, BaZrS3 serves as an excellent prototype for alloys occupying the same phase but having different unit cell volume.
This volume change provides a method for band-gap tuning with the goal of more efficient energy harvesting. Results of these studies will be discussed.
1:27PM B35.00012 Determination of melting curves of metals from resistance changes in the
LHDAC1 , ABHISEK BASU, REINHARD BOEHLER, Geophysical Laboratory, Carnegie Institution of Washington A new method for determining
melting temperatures of metals at high pressure is presented. The resistivity of laser-heated wires shows strong, discontinuous behavior both for solid-solid
transitions and melting. In this technique we have used the split gasket method1 , where the two gasket halves act as electrical leads for metal wires with
dimensions 10 x 25 micron. Both alumina powder and KCl were used as pressure media. The wires were heated with an ytterbium fiber laser ( = 1070
nm, TEM00 mode, CW, IPG-Photonics). Changes in the electrical resistance of the sample wire were measured by the two-terminal method using source meter
(Keithley 2400) under a constant direct current of 100 mA. Iron was chosen as the test case for this new technique. Melting data up to 1 Mbar and 3200 K
are reported showing a significant deviation from recently reported X-ray measurements2 . Our new measurement for iron show melting temperature of iron
consistent with previous findings of Boehler (1993)3 and Aquilanti et al. (2015)4 . References: 1) R. Boehler, Geophys. Res. Lett. 13, 1153 (1986). 2) S.
Anzellini et al., Science 340, 464 (2013). 3) R. Boehler, Nature 363, 534 (1993). 4) G. Aquilanti, PNAS 112, 12042 (2015).
1 Supported by NSF and EFree.
1:39PM B35.00013 Extreme conditions magnetostriction study of the Shastry-Sutherland sam-

ple SCBO1 , AUDREY GROCKOWIAK, National High Magnetic Field Laboratory, BJRN WEHINGER, University of Geneva, WILLIAM CONIGLIO,
National High Magnetic Field Laboratory, CHISTIAN RUEGG, Paul Scherrer Institute, STANLEY TOZER, National High Magnetic Field Laboratory, NATIONAL
HIGH MAGNETIC FIELD LABORATORY TEAM, PAUL SCHERRER INSTITUTE COLLABORATION The ShastySutherland model, which consists of a
set of spin 1/2 dimers on a 2D square lattice, is simple and soluble but captures a central theme of condensed matter physics by sitting precariously on the
quantum edge between isolated, gapped excitations and collective, ordered ground states. This model is realized in SrCu2(BO3)2. Recent x-ray diffraction
data revealed a direct correlation of the lattice with magnetic susceptibility measurements at low temperatures [1]. The variation of the lattice parameters with
temperature is thus directly linked to the spin response of the system. Indeed, scattering intensities from the spin waves, measured by inelastic neutron scattering
experiments, decay accordingly [2]. The magnetic correlations can thus be monitored by the lattice parameters and are thus sensitive to magnetostriction.
Ambient pressure magnetostriction up to 100.7 T [5, 6] show clear signatures related to the magnetization plateaus at 30, 40 and 80T. Together with total
energy calculations these studies revealed a strong magneto elastic coupling driven by the super exchange angle CuOCu. Applying hydrostatic external pressure
results in continuous and discontinuous quantum phase transitions [1,3]. Zero field high pressure neutron spectroscopy measurements have revealed so far three
phases : spin dimer from 0 to 2GPa, antiferromagnetic from 4 to 6 GPa, and a 4-spin plaquette singlet state was recently identified in the 2 to 4GPa region
[4]. We report here on high pressure (up to 2GPa), high magnetic field (up to 65T) and 3He temperature magnetostriction experiments, using FBGs. Fiber
Bragg Grating (FBG) Dilatometry [6] permits to measure the magnetostriction of a sample in function of the response of an optical fiber to applied strain.
[1]Continuous and discontinuous quantum phase transitions in a model two-dimensional magnet Haravifarda S, et al., PNAS, Feb. 14, 2012 vol. 109 no. 7
22862289 [2] High-Resolution Study of Spin Excitations in the Singlet Ground State of SrCu2(BO3)2, B. Gaulin, et al., Phys.Rev. Lett. 93, 267202 (2004)
[3]Quantum phase transitions in the orthogonal dimer system SrCu2.BO3.2 Hiroshi Kageyama H, et al. Physica B 329333 (2003) 10201023 [4]Observation of
a 4-spin Plaquette Singlet State in the ShastrySutherland compound SrCu2 (BO3 )2Zayed M.E., et al. arXiv: 1603.02039v [5]Magnetostriction and magnetic
texture to 100.75 Tesla in frustrated SrCu2(BO3)2. Proc Natl Acad Jaime M, et al. Sci US109(31)1240412407. (2012)
1This work was performed at the NHMFL, supported by the NSF Cooperative Agreement No. DMR-1157490 and the State of Florida, and the DOE
NNSA DE-NA0001979 grant.
1:51PM B35.00014 Noble metal electrodes encapsulated in diamond for laboratory tests of
high-pressure, high-temperature superconductivity in hydrogen-rich materials , ZACHARY GEBALLE,
KADEK HEMAWAN, Carnegie Geophysical Lab, RUSSELL HEMLEY, George Washington University Electrical transport measurements of hydrogen-rich
materials at high-pressures (10s to 100s of GPa) are a promising route to experimentally test the many predictions of high-temperature superconductivity
in polyhydrides. Major experimental challenges are to electrically isolate leads from the metal part of the gasket, to connect them to a precursor, and to
trap hydrogen without shorting or breaking the electrical leads. To achieve all three goals, we combine sputtering of noble-metal electrodes (Pt or Ir) with
spot-welding and low-pressure CVD growth of diamond films on the anvil culet. We will present our test results on the contact resistance between noble metal
and metallic precursors, and on the hydrogen-trapping ability of these designer diamonds.
2:03PM B35.00015 Studies of magnetism in dysprosium under extreme pressures , WENLI BI, ERCAN
ALP, Argonne Natl Lab, JING SONG, YUHANG DENG, Washington University in St. Louis, JIYONG ZHAO, MICHAEL HU, DANIEL HASKEL, Argonne
Natl Lab, JAMES S. SCHILLING, Washington University in St. Louis, ANL, IXN TEAM, ANL, MM COLLABORATION, WASHU COLLABORATION The
magnetism and valence of dysprosium have been investigated under high pressure up to 141 GPa using synchrotron Mossbauer spectroscopy and x-ray absorption
near edge structure (XANES). At ambient pressure Dy exhibits two types of magnetic ordering, antiferromagnetic ordering at 178 K followed by ferromagnetic
ordering at 85 K. At 10 K the hyperfine magnetic field of Dy remains almost constant with increasing pressure to 141 GPa, showing the robustness of the
magnetism, in contrast to Eu where pressure induces drastic changes in magnetism [1]. Above 1 Mbar the magnetic ordering temperature increases drastically
with increasing pressure. At 141 GPa the magnetic ordering temperature is revealed to be higher than 230 K, in good agreement with previous electrical
resistivity studies [2]. XANES experiments to 115 GPa find that Dy remains trivalent. [1]. W. Bi, J. Lim, G. Fabbris, J. Zhao, D. Haskel, E.E. Alp, M.Y. Hu,
P. Chow, Y. Xiao, W. Xu, and J.S. Schilling, Phys. Rev. B 93, 184424 (2016). [2] J. Lim, G. Fabbris, D. Haskel, and J.S. Schilling, Phys. Rev. B 91, 45116
(2015).
Session B36 DMP DCMP: Electronic and Transport Phenomena of Nanostructures I 299 - David
Strubbe, University of California, Merced
11:15AM B36.00001 Electron-Phonon interactions in Isotopic Diamond Superlattice1 , YUKI

BANDO, MASAYUKI TOYODA, SUSUMU SAITO, Department of Physics, Tokyo Institute of Technology In isotopic diamond superlattices where 12 C and
13 C diamond layers are alternately stacked, the confinement of carriers to 12 C diamond layers has been demonstrated experimentally. It is expected that the
confinement of carriers is caused by the difference of strong electron-phonon interactions between two isotopic diamond layers. However, the details of the
phenomena have not been revealed theoretically nor experimentally. The objective of our study is to reveal the electronic structure including electron-phonon
interactions and isotope effects in isotopic diamond superlattices. We compute the dependence of lattice vibrations on the thickness of each isotopic diamond
layer based on density functional perturbation theory to estimate the effect of electron-phonon interactions. We also compute the electron-phonon interactions
based on Allen-Heine-Cardona theory. As a result, it is found that the characteristic electron pockets in diamond are anisotropically modified in thin isotopic
diamond superlattices where each isotopic diamond layers are stacked along [001] direction.
1 JSPS KAKENHI Grant Number JP25107005, Academic for Co-creative Education of Environment and Energy Science
11:27AM B36.00002 Dynamics of Exciton and Polaron Formation in Structurally Tunable Low
Dimensional Materials1 , JASON LEICHT, SUSAN DEXHEIMER, Washington State University We present measurements of the coupled
electronic and vibrational dynamics of exciton and polaron formation using femtosecond wavepacket techniques. The experiments are carried out on mixed-
valence halide-bridged transition metal linear chain complexes in which the electronic excitations are confined to the one-dimensional geometry defined by the
chain. The strength of the electron-phonon coupling that drives the localization dynamics can be systematically controlled via the chemical composition, and
we compare the dynamics in PtCl and PtBr, which have strong and intermediate coupling strengths, respectively. In these materials, excitation well above the
optical gap energy can result in the formation of charged polarons in addition to the self-trapped excitons that form following excitation near the band edge.
Our measurements reveal formation of both types of excitations on femtosecond time scales, accompanied by coherent oscillations at distinct frequencies for
each excitation. The rapid polaron formation time, together with the observation of the accompanying vibrational coherence, indicates that the polarons form
directly from the initial photoexcitation, rather than by delayed dissociation of primary excitons.
1 This work was supported by National Science Foundation grants DMR-1507538 and DMR-1106379.
11:39AM B36.00003 Transport of Indirect Excitons in High Magnetic Fields1 , C. J. DOROW, Y. Y.

KUZNETSOVA, E. V. CALMAN, L. V. BUTOV, University of California San Diego, J. WILKES, Cardiff University, K. L. CAMPMAN, A. C. GOSSARD,
University of California Santa Barbara Spatially- and spectrally-resolved photoluminescence measurements of indirect excitons in high magnetic fields are
presented [1]. The high magnetic field regime for excitons is realized when the cyclotron splitting compares to the exciton binding energy. Due to small mass
and binding energy, the high magnetic field regime for excitons is achievable in lab, requiring a few Tesla. Long indirect exciton lifetimes allow large exciton
transport distances before recombination, giving an opportunity to study transport and relaxation kinetics of indirect magnetoexcitons via optical imaging.
Indirect excitons in several Landau level states are realized. 0e 0h indirect magnetoexcitons (formed from electrons and holes at zeroth Landau levels) travel
over large distances and form an emission ring around the excitation spot. In contrast, the 1e 1h and 2e 2h states do not exhibit long transport distances, and
the spatial profiles of the emission closely follow the laser excitation. The 0e 0h indirect magnetoexciton transport distance reduces with increasing magnetic
field. Accompanying theoretical work explains these effects in terms of magnetoexciton energy relaxation and effective mass enhancement. [1] arXiv:1610.03116.
1 Supported by NSF Grant No. 1407277. J.W. was supported by the EPSRC (grant EP/L022990/1). C.J.D. was supported by the NSF Graduate
Research Fellowship Program under Grant No. DGE-1144086.
11:51AM B36.00004 Spatially and time resolved kinetics of indirect magnetoexcitons1 , MATTHEW
HASLING, CHELSEY DOROW, ERICA CALMAN, LEONID BUTOV, Univ of California - San Diego, JOE WILKES, Cardiff University, KENNETH CAMPMAN,
ARTHUR GOSSARD, Univ of California - Santa Barbara The small exciton mass and binding energy give the opportunity to realize the high magnetic field
regime for excitons in magnetic fields of few Tesla achievable in lab Long lifetimes of indirect exciton give the opportunity to study kinetics of magnetoexciton
transport by time-resolved optical imaging of exciton emission. We present spatially and time resolved measurements showing the effect of increased magnetic
field on transport of magnetoexcitons. We observe that increased magnetic field leads to slowing down of magnetoexciton transport.
1 Supported by NSF Grant No. 1407277. J.W. was supported by the EPSRC (grant EP/L022990/1). C.J.D. was supported by the NSF Graduate
Research Fellowship Program under Grant No. DGE-1144086.
12:03PM B36.00005 Strongly anisotropic magnetoresistance due to snake states in open tubu-
lar nanostructures , CHING HAO CHANG, CARMINE ORTIX, Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, 01069
Dresden, Germany, CNTQC TEAM When a charge carrier moves along an interface switching the chirality of trajectory, it curves back and forth to form
snake orbits moving along the interface. Snake orbits have first been realized in semiconducting two-dimensional electron gases (2DEGs) with an interface
inverting the magnetic field direction, and have been recently manufactured in graphene using a p-n junction. Snake orbits, however, can also form in tubular
nanostructures subject to weak homogeneous magnetic fields. In this talk, I will discuss how in open tubes both the location and the number of snake orbits
can be controlled by rotating the field direction, which eventually leads to a large anisotropic magnetoresistance (AMR) up to 80 % in the diffusive transport
regime. These results offer a promising route for engineering AMR effects in the absence of both magnetism and spin-orbit coupling effect.
12:15PM B36.00006 Electron Conduction Mechanism And Inelastic Electron Tunneling Spec-
troscopy Of Porphyrin In A Nanoscale Molecular Junction , TERESA ESPOSITO, PETER H. DINOLFO, VINCENT
MEUNIER, KIM MICHELLE LEWIS, Rensselaer Polytech Inst In order to determine the mechanism for electron conduction through a porphyrin molecular
junction, temperature dependent current-voltage (I/V) studies have been performed and compared to existing models of electron transport. Porphyrin molecular
junctions are being studied for their potential application as an interconnect in molecular electronics due to their low attenuation factor ( <0.01 nm1 ). Based
on previous studies of porphyrin molecules the mechanism of conduction is expected to be direct tunneling. Three types of porphyrins are being investigated:
a free base porphyrin, and porphyrins with either a zinc or an iron atom ligated to the porphyrin ring. Molecular junctions are formed by depositing porphyrins
into a 3-5 nm gap created using a zig-zag electromigration technique from a 30x50 nm gold nanowire. I/V, dI/dV, and d2 I/dV2 are measured simultaneously
at temperatures from 4.2 to 300 K. d2 I/dV2 is the inelastic electron tunneling spectrum (IETS) of the molecular junction, which is used to verify the presence
of a molecule in the gap. Peaks in the spectra indicate the excitation of a vibrational mode which are compared to Fourier transform infrared spectroscopy and
theoretical density functional theory calculations.
12:27PM B36.00007 Artificial lattices in nano-patterned GaAs Heterostructure1 , LINGJIE DU, SHENG
WANG, DIEGO SCARABELLI, SHALOM J. WIND, Department of Applied Physics and Applied Mathematics, Columbia University, LOREN N. PFEIFFER, KEN
WEST, Department of Electrical Engineering, Princeton University, MICHAEL J. MANFRA, Department of Physics and Astronomy, and School of Materials
Engineering, and School of Electrical and Computer Engineering, Purdue University, VITTORIO PELLEGRINI, Istituto Italiano di Tecnologia, Graphene Labs,
and NEST, Istituto Nanoscienze-CNR and Scuola Normale Superiore, Italy, ARON PINCZUK, Department of Physics and Department of Applied Physics,
Columbia University Artificial lattices in semiconductors have been realized with honeycomb lattices superimposed on 2D electron systems in GaAs quantum
well to serve as advanced quantum simulators for probing novel electron behavior in low dimensional systems. Here, we report on recent experimental progresses
in artificial lattice studies using the cutting-edge fabrication technology and exploration of created electron states by optical spectroscopy experiments using
photoluminescence and resonant inelastic light scattering at low temperature. Very short period (as small as 40 nm) honeycomb lattices realize massless Dirac-
fermions in a highly tunable GaAs quantum well system. We also explore the triangular antidot lattice, where Dirac fermions occur at larger period. Control
over carrier density and Fermi level to tune massless Dirac fermions, and the realization of topological insulator states in artificial lattices will be discussed.
1 Supported by DOE-BES Award DE-SC0010695
12:39PM B36.00008 Conductance oscillations in a non-proportionally-coupled dot-cavity sys-

tem in the Kondo regime.1 , LUIS DIAS DA SILVA, Universidade de Sao Paulo, CAIO LEWENKOPF, Universidade Federal Fluminense, EDSON
VERNEK, GERSON FERREIRA, Universidade Federal de Uberlandia, SERGIO ULLOA, Ohio University The well-known Meir and Wingreen conductance for-
mula [1] for interacting systems is limited in application to proportionally coupled terminals. We extend this formalism to consider non-proportionally-coupled
structures, such as the quantum dot (QD)-quantum cavity (QC) geometry recently realized in Ref.[2]. We study an interacting QD connected coherently to
tunable electronic cavity modes. The QD and the QC are coupled to the right lead but only the QD is coupled to the left lead. This non-proportionally coupled
geometry is shown to exhibit a well defined Kondo effect over a wide range of the QD-QC coupling strength. Owing to quantum interference, changes in
the cavity geometry dramatically modify the conductance and the spin configuration of the QD. Our numerical renormalization group calculations show that
the cavity modes modulate the effective density of metallic states coupled to the QD, inducing unexpected splittings in the Kondo resonances. Moreover, the
calculated conductance through the device exhibits oscillatory Fano-like features at large QD-QC couplings, while maintaining strong spin correlations with the
electronic reservoir, in agreement with recent experimental results[2]. [1] Meir and Wingreen, PRL 68 2512 (1992) [2] C. Rossler et al., PRL 115 166603 (2015)
1 This work was supported in part by NSF DMR grant 1508325 and by Brazilian agencies CNPq (449148/2014-9), FAPESP (2016/18495-4) and FAPEMIG
12:51PM B36.00009 Kondo Blockade due to quantum interference in single-molecule tran-

sistors , ANDREW MITCHELL, University College Dublin, Ireland, KIM PEDERSEN, RWTH Aachen, Germany, PER HEDEGAARD, Niels Bohr Institute,
University of Copenhagen, Denmark, JENS PAASKE, Center for Quantum Devices, Niels Bohr Institute, University of Copenhagen, Denmark
Molecular electronics offers unique scientific and technological possibilities resulting from both the nanometer scale of the devices and their reproducible chemical
complexity. Two fundamental yet different effects, with no classical analogue, have been demonstrated experimentally in single-molecule transistors: quantum
interference due to competing electron transport pathways, and the Kondo effect due to entanglement from strong electronic interactions. In this talk I discuss
recent progress in unifying these phenomena within an exact theoretical framework, showing how quantum interference leads to new types of Kondo-mediated
transport beyond the standard single-orbital paradigm. Conductance can be strongly enhanced by the Kondo effect, but can take a different universal form
from that of magnetic impurities or quantum dots. By contrast, we prove that a quantum interference node in exchange cotunneling leads to a novel Kondo
Blockade mechanism, resulting in an exact node in the total conductance at low temperatures. Analytic results are supported by full numerical renormalization
group calculations for simple molecular junctions where efficient transistor function is predicted, exploiting gate-controllable tuning between Kondo resonance
and Kondo blockade.
1:03PM B36.00010 Fourier-domain Mobility Spectrum Analysis (FMSA) for Characterizing

Semiconductors with Multi-Electron/Hole Species1 , BOYA CUI, EDWARD KIELB, JIAJUN LUO, YANG TANG, MATTHEW
GRAYSON, Northwestern University Superlattices and narrow gap semiconductors often host multiple conducting species, such as electrons and holes, requiring
a mobility spectral analysis (MSA) method to separate contributions to the conductivity. Here, a least-squares MSA method is introduced: the QR-algorithm
Fourier-domain MSA (FMSA). Like other MSA methods, the FMSA sorts the conductivity contributions of different carrier species from magnetotransport
measurements, arriving at a best fit to the experimentally measured longitudinal and Hall conductivities xx and xy , respectively. This method distinguishes
itself from other methods by using the so-called QR-algorithm of linear algebra to achieve rapid convergence of the mobility spectrum as the solution to an
eigenvalue problem, and by alternately solving this problem in both the mobility domain and its Fourier reciprocal-space. The result accurately fits a mobility
range spanning nearly four orders of magnitude ( = 300 to 1,000,000 cm2 /Vs). This method resolves the mobility spectra as well as, or better than, competing
MSA methods while also achieving high computational efficiency, requiring less than 30 second on average to converge to a solution on a standard desktop
computer.
1 Acknowledgement: Funded by AFOSR FA9550-15-1-0377 and AFOSR FA9550-15-1-0247
1:15PM B36.00011 Magneto-transport Characterization of Thin Film In-plane and Cross-plane

Conductivity1 , YANG TANG, MATTHEW GRAYSON, Northwestern Univ Thin films with highly anisotropic in-plane and cross-plane conductivities
are widely used in devices, such as infrared emitters and detectors, and the proper magneto-transport characterization in both directions can reveal information
about the doping density, impurities, carrier life times and band structure. This work introduces a novel method for deducing the complete anisotropic electrical
conductivity tensor of such an anisotropic resistive layer atop a highly conducting bottom contact, which is a standard part of the device structure. Three
strip-line contacts separated by a length scale comparable to the film thickness are applied atop the resistive thin film layer of interest, with the highly conducting
back-plane as a back-contact. The potential distribution in the device is modeled, using both scaling and conformal transformation to minimize the calculated
volume. As a proof of concept, triple strip-line devices for GaAs and GaAs/AlGaAs superlattice thin films are fabricated. To achieve narrow strip-line contacts
with sub-micron scale widths, non-annealed Ni/Au contacts form ohmic contacts to a patterned n+ -GaAs cap layer atop the anisotropic thin films. Preliminary
experimental data will be presented as a validation of this method.
1 Acknowledgment: Funded by AFOSR FA9550-15-1-0377 and AFOSR FA9550-15-1-0247
1:27PM B36.00012 Transport through an AC-driven impurity: Fano interference and bound
states in the continuum , SEBASTIAN REYES, DANIEL THUBERG, ENRIQUE MUNOZ, DANIEL PEREZ, Instituto de Fisica, Pontificia
Universidad Catolica de Chile, SEBASTIAN EGGERT, Physics Department and Research Center OPTIMAS, University of Kaiserslautern Using the Floquet
formalism we study transport through an ac-driven impurity in a tight binding chain. The results obtained are exact and valid for all frequencies and barrier
amplitudes. At frequencies comparable to the bulk bandwidth we observe a breakdown of the transmission T = 0 which is related to the phenomenon of Fano
resonances associated to AC-driven bound states in the continuum. We also demonstrate that the location and width of these resonances can be modified by
tuning the frequency and amplitude of the driving field. It is shown that at high frequencies there is a close relation between the resonances and the phenomenon
of coherent destruction of tunneling. We also discuss a generalization of these results including two spin channels, a local Zeeman splitting and interparticle
interactions at the impurity site.
1:39PM B36.00013 Tunneling into a quantum confinement created by a single-step nano-
lithography of conducting oxide interfaces , ERAN MANIV, ALON RON, MOSHE GOLDSTEIN, ALEXANDER PALEVSKI, YORAM
DAGAN, Tel-Aviv University, DAGAN GROUP TEAM A new nano-lithography technique compatible with conducting oxide interfaces, which requires a single
lithographic step with no additional amorphous layer deposition or etching, is presented. It is demonstrated on SrTiO3/LaAlO3 interface where a constriction
is patterned in the electron liquid. We find that an additional back-gating can further confine the electron liquid into an isolated island. Conductance and
differential conductance measurements show resonant tunneling through the island. The data at various temperatures and magnetic fields are analyzed and the
effective island size is found to be of the order of 10nm. The magnetic field dependence suggests absence of spin degeneracy in the island. Our method is
suitable for creating superconducting and oxide interface based electronic devices.
1:51PM B36.00014 Nuclear demagnetisation cooling of a nanoelectronic device , ALEX JONES, IAN
BRADLEY, TONY GUENAULT, Lancaster University, UK, DAVID GUNNARSSON, VTT Technical Research Centre, Finland, RICHARD HALEY, STEPHEN
HOLT, YURI PASHKIN, Lancaster University, UK, JARI PENTTILA, Aivon Oy, Finland, JONATHAN PRANCE, Lancaster University, UK, MIKA PRUNNILA,
VTT Technical Research Centre, Finland, LEIF ROSCHIER, Aivon Oy, Finland We present a new technique for on-chip cooling of electrons in a nanostructure:
nuclear demagnetisation of on-chip, thin-film copper refrigerant. We are motivated by the potential improvement in the operation of nanoelectronic devices
below 10 mK. At these temperatures, weak electron-phonon coupling hinders traditional cooling, yet here gives the advantage of thermal isolation between
the environment and the on-chip electrons, enabling cooling significantly below the base temperature of the host lattice. To demonstrate this we electroplate
copper onto the metallic islands of a Coulomb blockade thermometer (CBT), and hence provide a direct thermal link between the cooled copper nuclei and
the device electrons. The CBT provides primary thermometry of its internal electron temperature, and we use this to monitor the cooling. Using an optimised
demagnetisation profile we observe the electrons being cooled from 9 mK to 4.5 mK, and remaining below 5 mK for an experimentally useful time of 1200
seconds. We also suggest how this technique can be used to achieve sub-1 mK electron temperatures without the use of elaborate bulk demagnetisation stages.
[1] Bradley et al., arXiv:1611.02483 (2016)

Session B37a DMP DCMP: Complex Oxide Interfaces and Heterostructures - Ruthenates,
LaAlO3/SrTiO3 383 - Ryan Comes, Auburn University
11:15AM B37a.00001 Controlling Electronic Band Structure and Correlations by Dimensional
Confinement and Epitaxial Strain in Complex Oxide Thin Films , KYLE SHEN, Cornell University Our ability
to control the electronic structure of materials, for instance at semiconductor interfaces, has had enormous scientific and technological implications. Recently,
this concept has been extended to materials which possess inherently strong quantum many-body interactions which can harbor novel electronic or magnetic
properties. Here, we demonstrate the ability to control the band structure and effective strength of correlations through dimensional confinement or epitaxial
strain in complex oxide thin films. We employ epitaxial strain to drive a Lifshitz transition in thin films of Sr2 RuO4 , and also utilize dimensional confinement to
achieve large mass enhancements over the bulk in atomically thin iridate thin films (IrO2 ). We also use dimensional confinement and epitaxial strain to drive
metal-insulator transitions and modify the magnetic ground states in atomically thin films of perovskite ruthenates (BaRuO3 and Ca2 RuO4 ).
11:51AM B37a.00002 Controlling the electronic ground state of Ca2RuO4 thin films with
epitaxial strain , JACOB RUF, HARI NAIR, YANG LIU, DARRELL SCHLOM, KYLE SHEN, Cornell University Rapid progress in thin-film
synthesis techniques in recent years has enabled unprecedented control over the crystal structure of thin films of correlated quantum materials, via knobs
such as epitaxial strain and dimensionality. In favorable circumstances where there is strong coupling between a materials crystal structure and its electronic
properties, subtle changes to the former can be used to tune dramatic changes in the latter. Here we employ this general approach to the prototypical layered
ruthenate Ca2 RuO4 , showing that the multi-orbital Mott insulating ground state of bulk Ca2 RuO4 can be suppressed (enhanced) in thin films under biaxial
compressive (tensile) strain, grown by molecular-beam epitaxy on LaAlO3 and NdAlO3 (NdGaO3 ) substrates, respectively. Using a combination of x-ray and
electron diffraction together with photoemission spectroscopy and electrical transport measurements, we probe how strain modifies the atomic structure of these
strained Ca2 RuO4 films and elucidate how these modifications redistribute the low-energy spectral weight near the Fermi level. Concomitant strain-dependent
changes to the magnetic ordering instabilities in these systems will also be discussed.
12:03PM B37a.00003 Strain and the Metal Insulator Transition in bulk and thin film Ca2 RuO4 1
, QIANG HAN, ANDREW MILLIS, Columbia Univ The experiments done by J.P.Ruf et.al show that the multi-orbital Mott insulating ground state of bulk
Ca2RuO4 can be suppressed (enhanced) in thin films under biaxial compressive (tensile) strain. In this paper, DFT+DMFT, DFT+U methods are used to study
the strain dependence of the metal insulator phase transition in bulk and thin-film Ca2 RuO4 . The interplay between bulk strain, substrate pinning of in-plane
lattice constants, octahedral distortions and the metal-insulator transition leads to a strain contribution to the energetics of the first order metal-insulator
transition which is substantially amplified in films relative to bulk. Comparison to recent data is presented, and generalization of the theory to other transition
metal oxides is discussed.
1 This work was supported by the Basic Energy Sciences program of the Department of Energy under grant ER-046169
12:15PM B37a.00004 Temperature-dependence of hypersound dynamics in SrTiO3 /SrRuO3

heterostructures studied by ultrafast spectroscopy , CHI-YUAN YANG, Institute of Physics, Academia Sinica, Taipei 11529,
Taiwan; Department of Physics, National Taiwan University, Taipei 106, Taiwan, AJAY K YADAV, RAMAMOORTHY RAMESH, Department of Materials
Science and Engineering, University of California, Berkeley, CA 94720, USA, YU-CHIEH WEN, CHIA-HAO HSU, MAW-KUEN WU , Institute of Physics,
Academia Sinica, Taipei 11529, Taiwan, CHIH-TA CHIA, Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan, KUNG-HSUAN LIN,
Institute of Physics, Academia Sinica, Taipei 11529, Taiwan Strontium titanate (SrTiO3 , STO) and strontium ruthenate (SrRuO3 , SRO) are complex oxide
with perovskite structure. Their property, such as thermoelectricity and superconductivity, has been widely investigated for scientific and industrial purposes.
Recently, complex oxide heterostructures can be grown by pulsed laser deposition. It opens many possibilities f or new properties of materials. With ultrafast
pump-probe spectroscopy, we demonstrated that metal-like SRO thin film can be served as a phonon transducer to generate hypersound with frequency of
several tens to several hundreads of GHz. This technique can be utilized to study not only the elastic properties of perovskite thin films but also the interfaces.
In this study, we used this technique to study the temperature dependence of structural phases in STO. During the crossing over the soft-mode transition in
STO around 110 K, the shortening of phonon lifetime were also observed.
12:27PM B37a.00005 Intermediate surface structure between step bunching and step flow in
SrRuO3 thin film growth , GIULIA BERTINO, ANNA GURA, MATTHEW DAWBER, Stony Brook University We performed a systematic
study of SrRuO3 thin films grown on TiO2 terminated SrTiO3 substrates using off-axis magnetron sputtering. We investigated the step bunching formation
and the evolution of the SRO film morphology by varying the step size of the substrate, the growth temperature and the film thickness. The thin films were
characterized using Atomic Force Microscopy and X-Ray Diffraction. We identified single and multiple step bunching and step flow growth regimes as a function
of the growth parameters. Also, we clearly observe a stronger influence of the step size of the substrate on the evolution of the SRO film surface with respect
to the other growth parameters. Remarkably, we observe the formation of a smooth, regular and uniform fish skin structure at the transition between one
regime and another. We believe that the fish skin structure results from the merging of 2D flat islands predicted by previous models. The direct observation of
this transition structure allows us to better understand how and when step bunching develops in the growth of SrRuO3 thin films.
12:39PM B37a.00006 Ferromagnetism and conductivity in atomically thin SrRuO3 , HANS

BOSCHKER, CAMERON HUGHES, TAKAYUKI HARADA, Max Planck Inst, TOMOYA ASABA, michigan, RAY ASHOORI, MIT, ALEXANDER BORIS,
Max Planck Inst, HANS HILGENKAMP, twente, MEGAN HOLTZ, cornell, LU LI, michigan, JOCHEN MANNHART, Max Planck Inst, DAVID MULLER, cor-
nell, XIAO RENSHAW WANG, twente, DARRELL SCHLOM, ARSEN SOUKIASSIAN, cornell Atomically thin ferromagnetic and conducting electron systems
combine the advantages of two-dimensional electron systems with those of magnetic materials, i.e., state control by electric and magnetic fields is expected
to be possible. Most magnetic and conducting transition metal oxide materials, however, lose their functional properties well before the single-unit-cell layer
thickness is reached; typically a non-conducting and non-magnetic dead-layer is present. SrRuO3 has been proposed to be a half-metal if a single unit-cell-thick
layer is embedded in a SrTiO3 matrix [1]. Here we present (SrRuO3)1(SrTiO3)5 superlattices of exceptional quality [2]. In these superlattices the electron
system comprises only a single RuO2 plane. We observe conductivity down to 50 mK, a ferromagnetic state with a Curie temperature of at least 30 K, and
signals of magnetism persisting up to 100 K. [1] Verissimo-Alves, M., Garca-Fernandez, P., Bilc, D.I., Ghosez, P. & Junquera, J., Phys. Rev. Lett. 108,
107003 (2012). [2] Hughes, C.R., et al., arXiv:1609.08901 (2016).
12:51PM B37a.00007 Understanding the A-Cation Order Dependent Band Gap Variation in
Ruddlesden-Popper Oxides1 , YONGJIN SHIN, JAMES RONDINELLI, Northwestern Univ Many atomically layered oxide superlattice are
constructed from three-dimensionally connected bulk perovskites. Here we examine the electronic structure of quasi-two-dimensional Ruddlesden-Popper (RP)
oxides, focusing on (LaSr)AlO4 and changes induced by A cation order. The partial connectivity of perovskite layers enables the structure to distort without
tilting or further symmetry reduction. It also provides opportunities to tune the Coulomb interactions between adjacent atomic AO layers that produce internal
electric fields. Indeed, an aluminate RP superlattice was recently predicted to show massive band gap variations, up to 200%, depending on the A cation
ordering using first-principles electronic structure calculations. Here we extend this concept to a greater number cation ordered variants, showing that longer
period arrangements of the monoxide planes lead to greater control over the band gap and even its full collapse, i.e., metal-insulator transition, using density
functional theory calculations. We conclude by summarizing our findings into a set of working principles for band gap control in layered oxides without chemical
doping or changes in cation stoichiometry.
1 This work was supported by an Alfred P. Sloan Foundation fellowship (No. FG-2016-6469)
1:03PM B37a.00008 Evolution of subband structure with gate-tuning at LaAlO3/SrTiO3 in-

terfaces , LUCAS TANG, Radboud Univ Nijmegen, SANDER SMINK, University of Twente, LINDE VAN HEERINGEN, Radboud Univ Nijmegen, JAAP
GEESSINCK, ABIMANUYA RANA, ANKUR RASTOGI, University of Twente, JAN KEES MAAN, Radboud Univ Nijmegen, ALEXANDER BRINKMAN, Uni-
versity of Twente, ULI ZEITLER, Radboud Univ Nijmegen, HANS HILGENKAMP, University of Twente, ALIX MCCOLLAM, Radboud Univ Nijmegen The
outstanding characteristic of LaAlO3/SrTiO3 heterostructures is the formation of a high mobility 2D electron gas (2DEG) at the interface. The additional
presence of superconductivity, magnetism and large spin-orbit coupling in these systems suggests that strong correlations play an important role in the electronic
properties, in contrast to conventional semiconductor-based 2DEGs. Knowledge of the electronic bandstructure, and the interdependence of conduction electron
density and properties is therefore essential for our understanding of these materials. We present new results of low temperature transport measurements in a
high mobility LaAlO3/SrTiO3-based heterostructure, in magnetic fields up to 33 T. Shubnikov de-Haas oscillations are observed, revealing several subbands with
different carrier densities. By application of an electric field in the back gate geometry, the Fermi level is tuned and thus we are able to map the smooth evolution
of the subbands and their properties with carrier density. These results are in good agreement with recent theoretical work, such that we can disentangle the
complex band structure, and quantify aspects such as Rashba spin-splitting and the mixing of orbital character.
1:15PM B37a.00009 Full electrostatic control of the band structure of the LaAlO3 -SrTiO3
interface two-dimensional electron system1 , SANDER SMINK, JORRIT DE BOER, MARTIN STEHNO, ALEXANDER BRINKMAN,
WILFRED VAN DER WIEL, HANS HILGENKAMP, Univ of Twente The two-dimensional electron system at the interface between LaAlO3 and SrTiO3
has several unique properties that can be tuned by an externally applied gate voltage. Our magnetotransport data on top-gated Hall bars reveals a dyz,xz
Lifshitz transition at a carrier density of 2.9 x 1013 cm2 and a surprising reduction of dxy -type carrier density with gate voltage above this transition. These
observations indicate a gate-tunable band structure, which is controlled by the electrostatic confinement. This is supported by self-consistent Schrodinger-
Poisson calculations, which reproduce the observed reduction of dxy -type charge carrier density by including interband electronic correlations. In combination
with back-gating, we show that the top-gated dyz,xz Lifshitz transition can be tuned by a back-gate voltage, establishing full electrostatic control of the band
structure and confinement of the system. The expected effect of either a top- or back-gate voltage on the boundary conditions of the Schrodinger-Poisson
model is confirmed by the experimental results.
1 The authors acknowledge funding by FOM through the DESCO program, and the ERC through a Consolidator Grant
1:27PM B37a.00010 High Mobility Electron Systems at Multipolar Oxide Interfaces , GIORDANO
MATTONI, Kavli Institute of Nanoscience, Delft University of Technology, Netherlands, ALESSIO FILIPPETTI, CNR-IOM UOS Cagliari, S.P. Monserrato-Sestu
Km.0,700, Monserrato (Ca) 09042, Italy, NICOLA MANCA, NILS VERHAGEN, Kavli Institute of Nanoscience, Delft University of Technology, Netherlands,
PAVLO ZUBKO, University College London, London Centre for Nanotechnology, UK, ANDREA D. CAVIGLIA, Kavli Institute of Nanoscience, Delft University
of Technology, Netherlands Polar interfaces in complex oxides heterostructures constitute a unique playground for 2D electron systems (2DES), where
exotic properties such as superconductivity and magnetism can arise from combinations of bulk insulators. Structural compatibility of these materials allows to
build heterostructures where different polar fields can interact to induce novel electronic states. In this work, we investigate the metallic state arising in the
SrTiO3 /LaAlO3 /WO3 multipolar interface. Our measurements uncover a thickness-dependent transition from an insulating to a metallic state with electron
mobilities up to 80,000 cm2 /Vs. Low-temperature magnetotransport reveals a strong magnetoresistance reaching 1000% at 10T and 1.5K, accompanied by
non-linear Hall effect and quantum oscillations of conductance. Our results show how interfaces with multipolar character allow large flexibility in the design of
the confinement potential, opening new possibilities for 2DES in strongly correlated materials.
1:39PM B37a.00011 Quantum Confinement at Polar Oxide Interfaces , STEFANO GARIGLIO, DANFENG LI,
ZHENPING WU, WEI LIU, ALEXANDRE FETE, MARGHERITA BOSELLI, DQMP, University of Geneva, SEBASTIEN LEMAL, Theoretical Materials Physics,
University of Lige, NICHOLAS BRISTOWE, Department of Materials, Imperial College London, PHILIPPE GHOSEZ, Theoretical Materials Physics, University
of Lige, MARC GABAY, Laboratoire de Physique des Solides, Universit Paris-Sud, JEAN-MARC TRISCONE, DQMP, University of Geneva The discovery of a
two-dimensional electron liquid (2DEL), confined at the interface between the two band insulators LaAlO3 (LAO) and SrTiO3 (STO) has generated tremendous
research interest. The 2DEL confinement lifts the degeneracy of Ti t2g orbitals and promotes exotic physical properties. A previous study [1] has demonstrated
that a 2DEL is also observed when LAO is alloyed with STO (La,Al)1x (Sr,Ti)x O3 (LASTO:x). The threshold thickness required for the onset of conductivity
scales with x. We present here a study of superconductivity at the (LASTO:0.5)/STO interface. The thickness of the 2DEL, measured using perpendicular and
parallel critical fields, is larger than the one at the LAO/STO interface. This change is due to a modification on the confining potential linked to a reduced
charge transfer that is scaling as 1/x. This scenario is also confirmed by a self-consistent Poisson-Schrdinger model and ab initio calculations. These compelling
evidences support an intrinsic origin to the formation of the 2DEL in the LAO/STO system.
M.L. Reinle-Schmitt, et al., Nature Commun. 3, 932 (2012).
1:51PM B37a.00012 Photoinduced Nanodomain Pattern Transformation in Ferroelec-

tric/Dielectric Superlattice Heterostructure , YOUNGJUN AHN, JOONKYU PARK, ANASTASIOS PATERAS, MATTHEW RICH,
QINGTENG ZHANG, PICE CHEN, Univ of Wisconsin, Madison, MOHAMMED YUSUF, Stony Brook Univ, HAIDAN WEN, Argonne National Lab, MATTHEW
DAWBER, Stony Brook Univ, PAUL EVANS, Univ of Wisconsin, Madison Ultrathin ferroelectric layers in oxide heterostructures can spontaneously form
domains with alternating polarization and nanometer-scale periodicity. The formation of the domain pattern is driven by the depolarization field arising from the
interfacial discontinuity of the polarization. The mechanism of tuning and screening of the depolarization field and its correlation with the domain morphology
is crucial to the physics of nanodomains. We show that a series of above-bandgap optical pulses induce a transformation of the domain pattern to a uniform
polarization configuration. The transformation is observed via synchrotron hard x-ray scattering, in which there is a decrease in the intensity of domain diffuse
scattering accompanied by a lattice expansion of 0.6%. The threshold optical fluence for the transformation is 1.8 mJ/cm2 per pulse at a repetition rate of 54
kHz. A thermodynamic model based on Landau-Ginzburg-Devonshire theory shows that the domain transformation and lattice expansion along surface normal
can be induced by screening the depolarization field. Above a critical value of the screening parameter in this model the uniform polarization configuration is
energetically favored.
2:03PM B37a.00013 Enhancement of electrical transport modulation in epitaxial VO2

nanowire field-effect transistor , HIDEKAZU TANAKA, MASASHI CHIKANARI, TERUO KANKI, Osaka University Strongly corre-
lated system vanadium dioxide VO2 has attracted widespread concerns from researchers as an exciting electronic material, due to the many intriguing features,
especially metal-insulator transition (MIT) in vicinity of room temperature. In this work, we report a diverse geometry for high sensitivity in the transport
modulation. By taking advantage of nanometer scale channel, instead of thin film channels, we demonstrated the enhancement of resistance modulation by
applying gate voltage. Also we designed the insulating gate, consisting of high-k material Ta2O5/organic polymer parylene-C hybrid insulator. Such as this
hybrid gate dielectric would effectively reduce interface deterioration of active channel oxide and provide sufficient carrier density. Moreover, benefited from the
nanometer scale channel, the VO2 nanowire-based transistor could deliver a resistance modulation ratio over 8.5%, which are about 10 folds higher than that of
the film case. Furthermore, this result is explained that in spite of the stronger field distribution in the edge parts of VO2 nanowire channel yielded little carrier
density, the generated mobility modulation would biquadratic increase according to Brinkman-Rice picture as new finding.

Session B37b DCMP: Competing Order in Correlated Electrons 384 - Hermann Suderow, Univ Autonoma
de Madrid
11:15AM B37b.00001 A parity-breaking electronic nematic phase transition in the spin-orbit

coupled correlated metal Cd2 Re2 O7 , J. W. HARTER, California Instititute of Technology, Z. Y. ZHAO, J.-Q. YAN, D. G. MANDRUS,
University of Tennessee, D. HSIEH, California Instititute of Technology Strong interactions between electrons are known to drive metallic systems toward
a variety of well-known symmetry-broken phases, including superconducting, electronic liquid crystalline, and charge- and spin-density wave ordered states. In
contrast, the electronic instabilities of correlated metals with strong spin-orbit coupling have only recently begun to be explored. We uncover a novel multipolar
nematic phase of matter in the metallic pyrochlore Cd2 Re2 O7 using spatially-resolved second-harmonic optical anisotropy measurements. Like previously
discovered electronic liquid crystalline phases, this multipolar nematic phase spontaneously breaks rotational symmetry while preserving translational invariance.
However, it has the distinguishing property of being odd under spatial inversion, which is allowed only in the presence of spin-orbit coupling. By examining
the critical behavior of the multipolar nematic order parameter, we show that it drives the thermal phase transition near 200 K in Cd2 Re2 O7 and induces a
parity-breaking lattice distortion as a secondary order parameter.
11:27AM B37b.00002 Ergodicity and symmetry breaking in disordered spin chains with non-
Abelian on-site symmetry.1 , ABHISHODH PRAKASH, SRIRAM GANESHAN, LUKASZ FIDKOWSKI, TZU-CHIEH WEI, State Univ of NY-
Stony Brook We study the eigenstate phasesof disordered spin chains with on-site non-Abelian symmetry. We develop a general formalism based on standard
results from group theory to construct local spin Hamiltonians invariant under any on-site symmetry. We then specialize to the case of the simplest non-Abelian
group, S3 , and numerically study a particular two parameter spin-1 Hamiltonian. Within the accuracy of our numerical analysis, we observe three distinct regions
in the two-parameter space of our Hamiltonian. These are distinguished by different behaviors of the entanglement scaling of eigenvectors, their violation or
not of the eigenstate thermalization hypothesis (ETH), as well as the Edwards-Anderson like order parameter. These regions are consistent with three possible
phases listed by Potter et al.[arxiv:1605.03601] namely thermal/ ergodic, many body localized (MBL) and quantum critical glass (QCG) phases. Nevertheless,
we cannot rule out finite size quantum critical cone like effects, especially in the QCG-like region.
1 NSF Grant No. PHY 1314748
11:39AM B37b.00003 Numerical time evolution of ETH spin chains by means of matrix prod-
uct density operators1 , CHRISTOPHER WHITE, Institute for Quantum Information and Matter, Caltech, MICHAEL ZALETEL, Station Q,
Microsoft Research, ROGER MONG, Department of Physics and Astronomy, University of Pittsburgh, GIL REFAEL, Institute for Quantum Information and
Matter, Caltech We introduce a method for approximating density operators of 1D systems that, when combined with a standard framework for time
evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary times. We demonstrate that the method works on
both near-equilibrium initial states (Gibbs states with spatially varying temperatures) and far-from-equilibrium initial states, including quenches across phase
transitions and pure states.
1 This
work was supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE1144469 and by the Caltech IQIM,
an NSF Physics Frontiers Center with support of the Gordon and Betty Moore
11:51AM B37b.00004 Spin density wave order, topological order, and Fermi surface recon-
struction , SUBIR SACHDEV, Harvard Univ, EREZ BERG, The Weizmann Institute of Science, Rehovot, 76100, Israel, SHUBHAYU CHATTERJEE,
Department of Physics, Harvard University, Cambridge MA 02138, USA, YONI SCHATTNER, The Weizmann Institute of Science, Rehovot, 76100, Israel In
the conventional theory of density wave ordering in metals, the onset of spin density wave (SDW) order co-incides with the reconstruction of the Fermi surfaces
into small pockets. We present models which display this transition, while also displaying an alternative route between these phases via an intermediate phase
with topological order, no broken symmetry, and pocket Fermi surfaces. The models involve coupling emergent gauge fields to a fractionalized SDW order, but
retain the canonical electron operator in the underlying Hamiltonian. We establish an intimate connection between the suppression of certain defects in the
SDW order, and the presence of Fermi surface sizes distinct from the Luttinger value in Fermi liquids. We discuss the relevance of such models to the physics
of the hole-doped cuprates near optimal doping.
12:03PM B37b.00005 Competition between magnetism and superconductivity in Eu-based

intermetallic compounds1 , MACY STAVINOHA, Rice University, LANCE GREEN, JULIA CHAN, The University of Texas at Dallas, EMILIA
MOROSAN, Rice University Eu-based intermetallic compounds present a path to discover new correlated electronic behavior in quantum materials. Reports
of superconductivity, intermediate valence behavior, and heavy fermions indicate that Eu-based compounds are promising routes to study the relationship
between crystallography and electronic properties. The present work is focused on EuGa4 , an antiferromagnet with TN = 16 K isostructural with the tetragonal
RT2 M2 (R = rare earth, T = transition metal, M = metal or metalloid) family that exhibits heavy fermion behavior and unconventional superconductivity.
Single crystals of the doped series (Eu1x Lax )Ga4 , (Eu1x Cax )Ga4 , and Eu(Ga1x Alx )4 have been grown using the self-flux method and tested for change
in unit cell volume and magnetic susceptibility. Results show that doping with Ca (isoelectronic doping) and La (hole doping) reduce TN to 12.4 K and 2.3
K, respectively, for Ca doping up to x = 0.11 and La doping up to x = 0.74 without an associated change in unit cell volume. The series Eu(Ga1x Alx )4 has
shown incommensurate-to-commensurate magnetic transitions. Future studies will aim to further decrease TN and the unit cell volume using physical pressure
and chemical pressure through doping.
1 ICAM, Gordon and Betty Moore Foundation
12:15PM B37b.00006 Single crystal x-ray structure studies of multiferroic CuBr2 near its Neel
transition1 , STELLA SUN, SANGJUN LEE, GILBERTO DE LA PENA MUNOZ, Univ of Illinois - Urbana, BIAOYAN HU, YUAN LI, Peking Univ, PETER
ABBAMONTE, Univ of Illinois - Urbana CuCl2 was the first reported multiferroic in the halogen family2 . CuBr2 was later reported to be a multiferroic
in the same family, but with a high transition temperature, TN = 73.5K3 . Although it has been reported to have spontaneous spin-driven ferroelectricity
according to its polarization data, the reported temperature dependence of the dielectric constant lacks a sharp peak when crossing TN , as is observed in
CuCl2 . In order to probe the ionic displacements that are the origin of ferroelectricity in these materials, we performed hard X-ray diffraction studies of CuBr2
as a function of temperature through TN . Our data reveal no change in the lattice periodicity, however a change in the symmetry of the unit cell is clearly
observed in the variation of the Bragg peak intensities with temperature. We will discuss the implications of these structure changes for the mechanism behind
the magnetoelectric properties of CuBr2 .
1 XRD measurements were supported by DOE-BES grant # DE-FG02-06ER46285

2 S. Seki et al.,Phys. Rev. B 82, 064424 (2010)
3 L. Zhao et al.,Adv. Mat. 24, 2469-2473 (2012)
12:27PM B37b.00007 Signatures of the Mott transition in the antiferromagnetic state of the
two-dimensional Hubbard model , LORENZO FRATINO, Royal Holloway Univ of London, PATRICK SEMON, Rutgers University, MAXIME
CHARLEBOIS, Universite de Sherbrooke, GIOVANNI SORDI, Royal Holloway Univ of London, A.-M. S. TREMBLAY, Universite de Sherbrooke and Canadian
Institute for Advanced Research The properties of a broken-symmetry phase can be strongly influenced by the underlying normal state. Here we study the
two-dimensional Hubbard model using cellular dynamical mean-field theory with continuous-time quantum Monte Carlo to map out the Neel state as a function
of interaction U and temperature. We link a sharp change between weakly and strongly correlated antiferromagnetism to the underlying Mott metal-insulator
transition at intermediate U . This result is based on a comparison of the values taken by the potential energy and the local density of states in the two phases,
normal and antiferromagnetic.
12:39PM B37b.00008 Entanglement Entropy for Quantum Phases of Extended Hubbard Model
, JON SPALDING, SHAN-WEN TSAI, University of California, Riverside Evidence has shown the existence of a subtle bond order wave (BOW) phase separating
the spin density wave (SDW) and charge density wave (CDW) phases of the insulating extended Hubbard model in one dimension at half filling. Due to the
quantum nature of the phase transitions, prior efforts to establish the phase diagram have relied on a-priori defined order parameters. However, recent works
have demonstrated that the two-site Von Neumann Entanglement entropy may be a one-size-fits-all way of observing quantum phase transitions, including the
Berezinskii-Kosterlitz-Thouless transition that appears in the extended Hubbard model. We calculate this observable with DMRG to update the phase diagram
of the extended Hubbard model including the tricritical point and weak-coupling limit.
12:51PM B37b.00009 Gutzwiller quantum molecular dynamics simulations of Anderson impu-

rity model1 , JUN LIU, University of Virginia, KIPTON BARROS, JOEL KRESS, Los Alamos National Laboratory, CRISTIAN BATISTA, University of
Tennessee, GABRIEL KOTLIAR, Rutgers University, GIA-WEI CHERN, University of Virginia Molecular dynamics (MD) simulations are crucial to modern
computational physics, chemistry, and materials science. We present a formulation of tight-binding quantum molecular dynamics that includes electron corre-
lation effects via the Gutzwiller method. In contrast to the conventional mean-field treatment of the intra-atomic Coulomb repulsion, the Gutzwiller approach
captures the crucial correlation effects such as electron localization transition. We perform Gutzwiller quantum MD simulations on the Anderson impurity model
and investigate how strong electron correlation affects the structural and dynamical properties of the atoms.
1 DOE BES grant number DE-FG02-99ER45761. Software development was supported by the U.S. Department of energy, Office of Science, Basic
Energy Sciences, as a part of the Computational Materials Science Program.
1:03PM B37b.00010 Predicting Hidden bulk phases in Sr3 Ru2 O7 from surface phases1 , PABLO
RIVERO, CHEN CHEN, ROYING JIN, Louisiana State Univ - Baton Rouge, VINCENT MEUNIER, Rensselaer Polytechnic Institute, E. W. PLUMMER, WILLIAM
SHELTON, Louisiana State Univ - Baton Rouge Double-layered Sr3 Ru2 O7 has received phenomenal attention as it exhibits an overabundance of exotic
phases when perturbed. Recently it has been shown that the surface of this material displays significantly different properties than in the bulk due to the surface
induced tilt of the RuO6 octahedra [1]. Here we report detailed first principles calculations of the surface structure, and the structure property relationship.
Tilt of the octahedra drive the surface into a much less conducting state than in the bulk due in part to the different electronic properties of the two Ru
atoms in the first RuO2 layer of the bilayer. The broken symmetry at the surface causes a tilt and enhanced rotation of the octahedra only present in the first
(surface) bilayer. Theoretically the surface is ferromagnetically ordered but the stability with respect to the antiferromagnetic phase is small (' 11 meV). We
have calculated the bulk properties under uniaxial pressure, which induces a tilt and drives the bulk into an antiferromagnetic-insulating state. [1] C. Chen, W.
Chen, J. Kim, V. B. Nascimento, Z. Diao, J. Teng, Biao Hu, Guorong Li, Fangyang Liu, Jiandi Zhang, Rongying Jin, and E. W. Plummer, Phys. Rev. B 94,
085420 (2016).
1 Supportof this project came from DoE contract No. DE-SCOO12432 and the Louisiana Board of Regents. V. M. acknowledges support from New
York State under NYSTAR program C080117
1:15PM B37b.00011 Machine Learning Phases of Strongly Correlated Fermions , KELVIN CHNG, San
Jose State University, JUAN CARRASQUILLA, ROGER MELKO, Perimeter Institute for Theoretical Physics, EHSAN KHATAMI, San Jose State University
Machine learning offers an unprecedented perspective for the problem of classifying phases in condensed matter physics. We employ neural network
machine learning techniques to distinguish finite-temperature phases of the strongly-correlated fermions on cubic lattices [1]. We show that a three-dimensional
convolutional network trained on auxiliary field configurations produced by quantum Monte Carlo simulations of the Hubbard model can correctly predict the
magnetic phase diagram of the model at the average density of one (half filling). We then use the network, trained at half filling, to explore the trend in the
transition temperature as the system is doped away from half filling. This transfer learning approach predicts that the instability to the magnetic phase extends
to this region, albeit with a transition temperature that falls rapidly as a function of doping. Our results pave the way for other machine learning applications
in correlated quantum many-body systems. [1] K. Chng, J. Carrasquilla, R. G. Melko, E. Khatami, cond-mat/arXiv:1609.02552
1:27PM B37b.00012 Controlled evidence for phase separation in the fermionic 2D Hubbard
model1 , FEDOR SIMKOVIC, EVGENY KOZIK, Kings College London, UK, BORIS SVISTUNOV, NIKOLAY PROKOFEV, UMass, Amherst, US, YOUJIN
DENG, USTC Hefei, China In this study we inspect the repulsive two-dimensional fermionic Hubbard model at doping values 0.6 n 1 and moderate
interaction strength U = 4 by means of the Bold Diagrammatic Monte Carlo 2 (DiagMC) and Determinant Diagrammatic Monte Carlo 3 (DDMC). We use a
stability condition for the inverse compressibility to prove in a controlled and unbiased way the existence of a first order phase transition and intermediate phase
separated region between the dx2 y2 -wave superfluid at densities n < 0.8 and the anti-ferromagnetic phase at half filling (n = 1.0). The critical density of
nc 0.82 obtained via Maxwell construction is in good correspondence with the region of densities where magnetic fluctuations become significant at U = 4.
1 supported by the Simons Collaboration on the Many Electron Problem

2 Y. Deng et al. Europhysics Letters 110(5), 57001, (2015)
3 E. Burowski et al. New Journal of Physics 8, 153, (2006)
1:39PM B37b.00013 Strongly Interacting Phases of Metallic Wires in Strong Magnetic Field ,
DANIEL BULMASH, Stanford University, CHAO-MING JIAN, Kavli Institute for Theoretical Physics, University of California, Santa Barbara, XIAO-LIANG QI,
Stanford University We elucidate the phase diagram of an interacting, thick metallic wire in a strong magnetic field directed along its length. By considering
a suitable change in spatial geometry, we map the problem in the zeroth Landau level with Landau level degeneracy N to one-dimensional fermions with an
N -component pseudospin degree of freedom and SU (2)-symmetric interactions. This mapping allows us to establish the phase diagram as a function of the
interactions for small N (and make conjectures for large N ) using renormalization group and non-Abelian bosonization techniques. We find pseudospin-charge
separation with a gapless U (1) charge sector and several possible strong-coupling phases in the pseudospin sector. For odd N , we find a fluctuating pseudospin-
singlet charge density wave phase and a fluctuating pseudospin-singlet superconducting phase which are topologically distinct. For even N > 2, the same phases
exist, although they are not topologically distinct, and an additional pseudospin-gapless phase appears. We also make conjectures about topological obstructions
to certain ways of gapping out certain Wess-Zumino-Witten models.
1:51PM B37b.00014 Characterization of first-order phase transitions in ion-irradiated

materials1 , JUAN TRASTOY, YOAV KALCHEIM, JAVIER DEL VALLE, SHEENA PATEL, University of California, San Diego, JEAN-PAUL CRO-
COMBETTE, CEA, DEN, France, ERIC E. FULLERTON, University of California, San Diego, DAFINE RAVELOSONA, Universite Paris Sud, France, JAVIER
E. VILLEGAS, Unite Mixte de Physique CNRS/Thales, France, IVAN K. SCHULLER, University of California, San Diego First-order phase transitions englobe
abrupt changes in very diverse properties (electronic, structural, magnetic, etc) and are among the most commonly studied phenomena in condensed matter
physics. However, in cases like Mott transitions the responsible mechanism has not been clearly stablished. We have fabricated via sputtering deposition
Mott-insulating VO2 and V2O3 films, as well as FeRh films. The three materials exhibit first-order electronic and structural phase transitions, in addition to a
magnetic transition in the cases of V2O3 and FeRh. In order to gain insight into the mechanisms involved, we have induced defects in the materials through
ion irradiation and studied the effects in the phase transitions as well as physical properties like the number of carriers and the electron mobility.
1 Work supported by the AFOSR. J.T. acknowledges support from the Fundacin Areces (Spain). IKS thanks DoD for a Vannevar Bush fellowship.

Session B38 DMP: Fe-based Superconductors: Nematicity I 385 - Rebecca Flint, Ames Lab
11:15AM B38.00001 Anisotropic optical response in the electronic nematic phase of iron-
pnictides1 , L. DEGIORGI, Dept. of Physics, ETH Zurich The ferropnictides harbor a structural tetragonal-to-orthorhombic transition at Ts that may
either coincides or precedes a transition into a long-range antiferromagnetic order (AFM) at TN , usually ascribed to a spin-density-wave state. There is an
ongoing debate as to whether the dc anisotropy (both in the nematic phase (TN < T < Ts ) or in the tetragonal phase above Ts in the presence of an external
symmetry breaking field) is primarily determined by the Fermi surface or scattering rate anisotropy. We measure the in-plane optical reflectivity of BaFe2 As2 (Ts
= TN = 135 K) over a broad spectral range, covering the energy interval from the far infrared to the ultraviolet, at several combinations of uniaxial pressure,
used to detwin the specimen, and temperature. Our goal is to probe the anisotropic response in the real part 1 () of the optical conductivity, extracted
from the reflectivity data via Kramers-Kronig transformations. The infrared response reveals that the dc transport anisotropy in the orthorhombic AFM state
is determined by the interplay between the Drude spectral weight and the scattering rate, but that the dominant effect is clearly associated with the metallic
spectral weight. In the paramagnetic tetragonal phase, though, the dc resistivity anisotropy of strained samples is almost exclusively due to stress-induced
changes in the Drude weight rather than anisotropy in the scattering rate. This result definitively establishes that the primary effect driving the resistivity
anisotropy in the paramagnetic orthorhombic phase is the anisotropy of the Fermi surface [1]. Recent developments within this context on FeSe will be presented
as well. [1] C. Mirri et al., Phys. Rev. Lett. 115, 107001 (2015).
1 This work was supported by the Swiss National Science Foundation (SNSF)
11:51AM B38.00002 Nematicity and Spin Fluctuations in the Iron Pnictide Superconductors
Studied by NMR , NICHOLAS CURRO, UC Davis The iron pnictide superconductors exhibit rich phase diagrams with both nematic and magnetic
ordering as well as unconventional superconductivity. These phases can be probed by As-75 NMR, which is sensitive to both magnetic and quadrupolar degrees
of freedom. We show that the spin-lattice relaxation rate probes both the dynamical electron spin susceptibility as well as the dynamical nematic susceptibility
in the Ba(Fe,Co)2 As2 and BaFe2 (As,P)2 system. A ubiquitous feature of the NMR in the doped systems, however, is the presence of glassy relaxation. We
show that this behavior is connected to the large nematic susceptibility in these materials, and the presence of quenched random order. We further present new
data on detwinned crystals under uniaxial strain, which uncovers the intrinsic anisotropy of the spin fluctuations in the nematic phase.
12:27PM B38.00003 A microscopic solution to the magnetic detwinning mystery in EuFe2 As2
, J. MAIWALD, Exp. Physics VI, U. Augsburg, Germany, I. I. MAZIN, NRL, Washington, DC, USA, S. NANDI, Indian Inst. of Technology, Kanpur, India,
Y. XIAO, Forschungszentrum Julich, Germany, P. GEGENWART, Exp. Physics VI, U. Augsburg, Germany One of the greatest recent advances in studying
nematic phenomena in Fe-based superconductors was the mechanical detwinning of the 122-family compounds. Unfortunately, these techniques generate
considerable stress in the investigated samples, which contaminates the results. Recently, we observed that a minuscule magnetic field of the order of 0.1 T
irreversibly and persistently detwins EuFe2 As2 , opening an entirely new avenue for addressing nematicity1 . However, further development was hindered by the
absence of a microscopic theory explaining this magnetic detwinning. In fact, Eu2+ has zero orbital moment and does not couple to the lattice, and its exchange
coupling with the Fe sublattice cancels by symmetry. Moreover, further increase of the field to 1 T leads to a reorientation of Fe domains, while even larger
fields 10 T reorient the domains once again. We will present a new microscopic model, based on a sizable biquadratic coupling between the Fe 3d and Eu 4f
moments. This model quantitatively explains our old and new magnetization and neutron diffraction data, thus removing the veil of mystery and finally opening
the door to full-scale research into magnetic detwinning and nematicity in Fe-based superconductors.
1 PRL 113,227001 (2014)
12:39PM B38.00004 In-plane resistivity anisotropy in mechanically and magnetic field de-
twinned single crystals of EuFe2 As2 1 , ERIK TIMMONS, MAKARIY TANATAR, WILLIAM MEIER, TAI KONG, SERGUEI BUDKO,
PAUL CANFIELD, RUSLAN PROZOROV, Iowa State Univ and Ames Laboratory The in-plane resistivity of EuFe2 As2 (Eu122) shows anomalies at the
nematic/magnetic ordering temperature of Fe ions, TN F e 190 K, as well as of Eu ions, T Eu 19 K. When the crystal is detwinned by mechanical strain,
N
resistivity along the a orthorhombic direction is lowered at all temperatures T < TN F e , similar to other parent 122 compounds such as Sr122 and Ba122 [1].
Application of a 3 T in-plane magnetic field below TN Eu leads to the structural detwinning with a axis following field direction and persistent up to T F e [2].
N
On contrary, a axis direction is fixed in strained samples.
[1]E. C. Blomberg et al., Phys. Rev. B 83, 134505 (2011)
[2]S. Zapf et al., Phys. Rev. Lett. 113, 227001 (2014)
[3]Y. Xiao et al., Phys. Rev. B 81, 220406 (2010)
1 Supported by the USDOE/Oce of Science BES Materials Science and Engineering Division under contract DE- AC02-07CH11358.
12:51PM B38.00005 Nmr Studies Of Strained Ba(Fe1-xcox)2as2single Crystal , TANAT KISSIKOV, grad
student, ADAM DIOGUARDI, post doc, NICHOLAS CURRO, professor, MAKARIY TANATAR COLLABORATION, RAFAEL FERNANDES COLLABORATION
MNR measurements have been performed on strained ba(fe1-xcox)2as2for x=4.8% around tetragonal-to-orthorhombic phase transition at ts.
To ensure that the single crystal was strained, resistivity measurements were done in both strained and unstrained configurations. We
report the spin-lattice relaxation rate of as site for hparallel and perpendicular to the a-axis direction and show that spin-lattice
relaxation rate is anisotropic which reflects the anisotropic spin fluctuations.
1:03PM B38.00006 Enhancement of the Magnetic Ordered Moment in Electron-doped

BaFe2 As2 under Uniaxial Pressure , DAVID TAM, YU SONG, PENGCHENG DAI, Rice University Many iron superconductors
exhibit structural and magnetic phases that break the in-plane symmetry of the iron-pnitogen or iron-chalcogen layers. We developed a new apparatus to apply
large and highly controllable in-plane uniaxial stress to these materials along the direction of the orthorhombic distortion at low temperature. Using several
complimentary techniques, including DC electrical resistivity, neutron diffraction, and muon spin relaxation, we find that crystalline twinning in BaFe2x Nix As2
and Ba(Fe1x Cox )2 As2 is completely suppressed and the magnetic ordering temperature increases under modest uniaxial pressure, consistent with the idea
that orthorhombicity favors the magnetic phase. Moreover, we find an enhancement of the magnetic ordered moment in the samples near the superconducting
regime. We argue these results demonstrate the importance of quantum fluctuations for superconductivity, for which uniaxial stress is a novel probe.
1:15PM B38.00007 Nematic Quantum Critical Fluctuations in iron-based superconductor
BaFe2x Nix As2 , ZHAOYU LIU, YI-FENG YANG, SHILIANG LI, Institute of Physics, CAS We have systematically studied the nematic fluctu-
ations in electron-doped iron-based superconductor BaFe2x Nix As2 by measuring the in-plane resistance change under uniaxial pressure. While the nematic
quantum critical point can be identified though the measurements along the (110) direction as studied previously, quantum and thermal critical fluctuations
cannot be distinguished due to similar Curie-Weiss-like behaviors. Here we find that sizable pressure-dependent resistivity along the (100) direction presents in
all doping levels, which is against the simple picture of Ising-type nematic model. The signal along the (100) direction becomes maximum at optimal doping,
suggesting that it is associated with nematic quantum critical fluctuations. Our results indicate that thermal fluctuations from striped antiferromagnetic order
dominate the underdoped regime along the (110) direction. We argue that either there is a strong coupling between the quantum critical fluctuations and the
fermions or more exotically, a higher symmetry may present around optimal doping.
1:27PM B38.00008 Nonlinear Elastoresistivity Response in the A1g Symmetry Channel of the
Iron Superconductor Ba(Fe0.975 Co0.025 )2 As2 , JOHANNA C. PALMSTROM, Stanford University, JIUN-HAW CHU, Stanford University
and University of Washington, IAN R. FISHER, Stanford University Elastoresistivity relates changes in resistance of a material to strains that it experiences.
Previously we have shown how the B2g component of the elastoresistivity tensor is proportional to the nematic susceptibility, and hence can be used to infer
a divergence of the nematic susceptibility approaching the tetragonal-to-orthorhombic structural phase transition in the Fe-based superconductors. In this talk
I will introduce a new application of elastoresistance measurements for probing the resistivity response in the A1g symmetry channel. This is not a nematic
symmetry; rather, it describes the isotropic response to strains that the material experiences. This technique was performed on a stereotypical iron based
superconductor, Ba(Fe0.975 Co0.025 )2 As2 . We find that the response in the A1g channel is nonlinear with a quadratic elastoresistance coefficient that diverges
close to the tetragonal to orthorhombic structural transition. I will explain the significance of these measurements and how they fit with our understanding from
previous measurements of the B2g elastoresistance response.
1:39PM B38.00009 Frustrated magnetism and quantum transitions of nematic phases in FeSe
, QIMIAO SI, WENJUN HU, HSIN-HUA LAI, Rice University, SHOUSHU GONG, National High Magnetic Field Laboratory, RONG YU, Renmin University of
China, ANDRIY H. NEVIDOMSKYY, Rice University The iron-based superconductivity has been known to develop near an antiferromagnetic order, but this
paradigm apparently fails in the FeSe. The striking puzzle that FeSe displays a nematic order while being non-magnetic has led to competing proposals for the
origin of the nematic order. Here we show that the phase diagram of FeSe can be fully described by a quantum spin model with highly frustrated interactions.
We perform density matrix renormalization group calculations on a frustrated spin-1 bilinear-biquadratic model on the square lattice, and find three stable phases
breaking C4 rotational symmetry, including the antiferromagnetic states with wave vectors (0, ) and (/2, ), and a (, 0) antiferroquadrupolar state. Tuning
the ratio of competing interactions, we show quantum transitions from the (, 0) antiferroquadrupolar order to the (, 0) antiferromagnetic state, either directly
or through the (/2, ) antiferromagnetic order. Our findings explain the recent dramatic experimental observations of an orthorhombic antiferromagnetic order
in the pressurized FeSe, and suggest that superconductivity in a wide range of iron-based materials has a common origin in the antiferromagnetic correlations
of strongly correlated electrons.
1:51PM B38.00010 Interatomic Coulomb interaction and electron nematic bond order in FeSe1
, KUN JIANG, Boston College, JIANGPING HU, HONG DING, Insitutute of Physics, Chinese Academy of Sciences, ZIQIANG WANG, Boston College Despite
having the simplest atomic structure, bulk FeSe has an observed electronic structure with the largest deviation from the band theory predictions among all Fe-
based superconductors and exhibits a low temperature nematic electronic state without intervening magnetic order. We show that the Fe-Fe interatomic Coulomb
repulsion V offers a natural explanation for the puzzling electron correlation effects in FeSe superconductors. It produces a strongly renormalized low-energy
band structure where the van Hove singularity sits remarkably close to Fermi level in the high-temperature electron liquid phase as observed experimentally.
This proximity enables the quantum fluctuations in V to induce a rotational symmetry breaking electronic bond order in the d-wave channel. We argue that
this emergent low-temperature d-wave bond nematic state, different from the commonly discussed ferro-orbital order and spin-nematicity, has been observed
recently by several angle resolved photoemission experiments detecting the lifting of the band degeneracies at high symmetry points in the Brillouin zone.
1 DE-FG02-99ER45747
2:03PM B38.00011 Strong electronic two-dimensionality and close relationship between spin
nematicity and superconductivity in soft-chemistry synthesized (Li,Fe)OHFeSe and FeSe single
crystals , XIAOLI DONG, JIE YUAN, KUI JIN, FANG ZHOU, Institute of Physics & University of Chinese Academy of Sciences, CAS, Beijing 100190,
China, GUANGMING ZHANG, State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing 100084,
China, ZHONGXIAN ZHAO, Institute of Physics & University of Chinese Academy of Sciences, CAS, Beijing 100190, China We have developed hydrothermal
ion-exchange and ion-release routes to synthesize a series of big superconducting (Li,Fe)OHFeSe and FeSe single crystals out of insulating K2 Fe4 Se5 matrix.
In (Li0.84 Fe0.16 )OHFe0.98 Se crystal, a common temperature scale T * = 120 K has been established. Below T *, the normal state electronic behavior becomes
highly two-dimensional prior to the superconducting transition and AFM spin fluctuations in the iron plane set in. In FeSe crystals, a spin-nematic order
is identified by in-plane angular-dependent magnetoresistance and magnetism measurements, manifested as a rotational symmetry breaking and evident spin
frustrations below a characteristic temperature Tsn . Remarkably, a universal linear relationship between Tc and Tsn is observed on a series of crystal samples,
indicating that the spin nematicity and the superconductivity in bulk FeSe have a common microscopic origin. References: [1] X. Dong et al., JACS 137, 66-69
(2015). [2] X. Dong et al., PRB 92, 064515 (2015). [3] D. Yuan et al., Chin. Phys. B 25, 077404 (2016). [4] D. Yuan et al.,, PRB 94, 060506R (2016).

Session B39 FOEP FHP FED: Puzzles, History, and Reality TV; Physics Beyond the Classroom
386 -
11:15AM B39.00001 James Franck and the 1919 Discovery of Metastable States , CLAYTON
GEARHART, St Johns Univ Today physicists associate metastable states in atoms with theoretical selection rules and transition probabilities. But these states
were first discovered experimentally, at a time when such theories were in their infancy. In 1914, James Franck and Gustav Hertz published their experiments
on inelastic collisions of slow electrons with helium and mercury vapor atoms. Famously, they thought they were measuring ionization energies, and not, as we
understand it today, excitation energies. During the Great War, experimentalists in North America showed that Franck and Hertz had not seen ionization, and
also measured the correct ionization energy of mercury vapor atoms. As Franck resumed work after the war, he and his associates at Fritz Habers Institute for
Physical Chemistry returned to experiments on and theoretical analyses of the collisions of slow electrons with helium atoms, in brisk competition with others
in England and America. They were able to measure the ionization energy and to throw new light on the non-combining singlet and doublet (later found to
be triplet) spectral series in helium. In the process, they proposed for the first time the existence of metastable states, first in helium, and later in mercury.
11:27AM B39.00002 Leon Rosenfelds general theory of constrained Hamiltonian dynamics
, DONALD SALISBURY, Austin College Leon Rosenfeld published in Annalen der Physik in 1930 a groundbreaking paper showing how to construct a
Hamiltonian formalism for Lagrangian theories which admitted an underlying local gauge symmetry. The theory included both internal transformations such
as the U(1) symmetry group of electromagnetism, and external symmetries typified by Einsteins general theory of relativity. His comprehensive analysis
predated by two decades the formalism known as the Dirac-Bergmann approach, and I will present evidence that each of these giants were to some extent
influenced by Rosenfelds theory. Of particular significance is Rosenfelds incorporation of arbitrary functions into the phase space generator of temporal evolution,
and his construction of the phase space generator of symmetry transformations. The existing Hamiltonian formalisms have of course played a central role both
in the demonstration of the renormalizability of Yang-Mills theories and current efforts in constructing a quantum theory of gravity.
11:39AM B39.00003 Scientists in Gray Flannel Suits: Ernest Lawrence and the Development
of Color Television , JOSHUA ROEBKE, Research Associate, Institute for Historical Studies, UT Austin Physicists and historians typically
remember Ernest Lawrence for one of two activities, his development of the cyclotron or his advocacy for atomic weapons. The two labs that he established in
support of such endeavors are still named after him in California: Lawrence Berkeley and Lawrence Livermore. But there was a third accomplishment for which
Lawrence believed he would always be remembered: the development of color television. In 1950, he sold a half stake of his company, Chromatic Television
Laboratories, to Paramount Pictures for $1 million. That decade, Lawrence and his employees, especially Luis Alvarez and Edwin McMillan, designed cathode-ray
tubes for color televisions while they championed hydrogen bombs. Although their commitment to the second was attributed to patriotism and their interest
in the first was dismissed as a hobby, it is not so easy to disentangle their motives. Color screens were needed for more than variety shows and sitcoms; they
displayed incoming missiles in vivid color. No company has ever been led by three future Nobel Laureates, yet Chromatic Television Laboratories was a failure.
Even so, Lawrence had a profound influence on the development of color television, and I will tell this story for the first time.
11:51AM B39.00004 Essence of physics, its teaching and learning , XIAO-FAN CHEN, Department of Physics,
Harbin Institute of Technology, Harbin 150001, China Essence of physics, its teaching and learning are discussed.
12:03PM B39.00005 Utilizing Modern Light Detectors as Novel Tools to Advance Community
College STEM Students1 , SEWAN FAN, Hartnell College From 2010 to 2016, we have provided research training and mentoring for STEM
students at Hartnell College in the form of 8 weeks of in-depth, hands-on physics research projects supported by funding awarded by the US Department of
Education. At this conference meeting, we would describe our methods in training and practically equipping community college students to assemble, test and
apply modern light detectors such as silicon photomultiplier, conventional photomultiplier (PMT), micro PMT and the associated electronics. To record the
detector waveforms for subsequent analysis of the arrival time and amplitude in the detector signals, we used 5Gsample/sec digitizer, the DRS4. The data
analysis work flow included using the CERN software package PAW and application of image processing techniques to determine the precise timing of signal
events. Through these training, the students at Hartnell College were equipped with research skills to move forward and contribute in the STEM fields.
1 US Department of Education Title V grant number PO31S090007
12:15PM B39.00006 Physics Reality Show1 , TATIANA ERUKHIMOVA, Texas A&M University The attention span of K-12
students is very short; they are used to digesting information in short snippets through social media and TV. To get the students interested in physics, we
created the Physics Reality Show: a series of staged short videos with duration no longer than a few minutes. Each video explains and illustrates one physics
concept or law through a fast-paced sequence of physics demonstrations and experiments. The cast consists entirely of physics undergraduate students with
artistic abilities and substantial experience in showing physics demonstrations at current outreach events run by the department: Physics Shows and Physics &
Engineering Festival. Undergraduate students are of almost the same age as their high-school audience. They are in the best position to connect with kids and
convey their fascination with physics. The PI and other faculty members who are involved in the outreach advise and coach the cast. They help students in
staging the episodes and choosing the most exciting and relevant demonstrations.
1 Supported by the APS mini-outreach grant
12:27PM B39.00007 PhysicsCentrals future in Snapchat, and new social media strategy , JAMES
ROCHE, APS In 2017, social media is no longer just an amplifier for marketing strategy, but for many large organizations is firmly at the core of it. Facebook
is the reigning social media king, boasting 1.2 billion daily active users around the world. Snapchat, one of the latest platforms to be declared the future of
social media, hits 150 million daily active users globally. The platforms differ by nature, with Snapchat valuing ephemerality over Facebooks stalk-able photo
albums. However, the average age of a Facebook user is 40, while the average age range of Snapchat users is between 12-25, and on any given day, Snapchat
reaches 41

Session B40 FED: Jonathan F. Reichert and Barbara Wolff-Reichert Award for Excellence in
Advanced Laboratory Instruction 387 - John Stewart, West Virginia University
11:15AM B40.00001 Advanced teaching labs in physics celebrating progress; challenges ahead
, RICHARD PETERSON, Bethel University, St. Paul, MN 55112 A few examples of optical physics experiments may help us first reflect on significant
progress on how advanced lab initiatives may now be more effectively developed, discussed, and disseminated - as opposed to only 10 or 15 years back. Many
cooperative developments of the last decade are having profound impacts on advanced lab workers and students. Central to these changes are the programs of
the Advanced Laboratory Physics Association (ALPhA) (Immersions, BFY conferences), AAPT (advlab-l server, ComPADRE, apparatus competitions, summer
workshops/sessions), APS (Reichert Award, FEd activities and sessions), and the Jonathan F. Reichert Foundation (ALPhA support and institution matched
equipment grants for Immersion participants). Broad NSF support has helped undergird several of these initiatives. Two of the most significant challenges
before this new advanced lab community are (a) to somehow enhance funding opportunities for teaching equipment and apparatus in an era of minimal NSF
equipment support, and (b) to help develop a more complementary relationship between research-based advanced lab pedagogies and the development of fresh
physics experiments that help enable the mentoring and experimental challenge of our students.
11:51AM B40.00002 Redesigning an Advanced Lab Course to Promote Experimental Design

, MELISSA EBLEN-ZAYAS, Carleton College The advanced lab course can provide students with an opportunity to develop experimental design skills.
However, students often struggle with the challenges and potential for failure that come with designing their own experiments. I will describe how we used
results from the Colorado Learning Attitudes About Science Survey for Experimental Physics (E-CLASS) to explore student attitudes about experimental work
in a course designed to promote the development of experimental design skills and how we have modified the course through the introduction of metacognitive
activities in response to E-CLASS results.
12:27PM B40.00003 A Flipped Modular Skills-Based Introductory Electronics Course , ERIC
AYARS, California State University, Chico After enjoying good results with a flipped introductory physics course, I decided to flip our departments sophomore-
level Electronics for Scientists course and associated lab. The course redesign got out of control, though, and the course ended up a collection of interdependent
modules through which students could progress at their own pace, along multiple paths of their own choosing. This redesign has shown some distinct advantages
and disadvantages. Better students are not constrained by the speed at which lectures progress through the material, and struggling students can pare the
modules down to a manageable subset of the total class material. Students throughout the class can pick interesting personal goals and immediately see what
modules they need to learn to reach those goals. On the other hand, this redesign is not in any sense a time- or labor-saving course change! Overall, the redesign
has been a positive change. Student response has been entirely positive, and the quality of student work and overall understanding has generally improved.
1:03PM B40.00004 AAPT Lab Recommendations: Past, Present, and Future , JOSEPH KOZMINSKI,
Lewis University The AAPT Recommendations for the Undergraduate Physics Laboratory Curriculum was endorsed by the American Association of Physics
Teachers Executive Board in November 2014. This set of curriculum recommendations focuses on developing skills and competencies that will prepare students
for research in graduate school and for jobs in the STEM sector, education, and many other employment sectors. The recommendations can be used to guide
changes in laboratory curricula, to assess department laboratory curricula during program reviews, and to educate university officials about the importance
of laboratory experiences. The recommendations offer many potential opportunities for collaboration between physics education researchers and laboratory
instructors in studying skill development in the lab and how various elements of the laboratory curriculum can best be assessed. There are also discussions
underway to create an online resource for laboratory instructors to share implementation ideas and resources. This presentation provides an overview of these
recommendations and their development, how the recommendations are currently being used, and opportunities for expanded use of the recommendations going
forward.
1:39PM B40.00005 Adding Interdisciplinary Exploration to Teaching Laboratories using AFM

and Biophysical Samples.1 , ASHLEY CARTER, Amherst College Biophysics and nanotechnology are promising areas for the next generation
of physicists to make an impact. To prepare students for these opportunities, we can add interdisciplinary exploration to our teaching laboratories. Here we
describe several biophysical experiments that could be done in the undergraduate teaching laboratory using an AFM. In each laboratory, we image a biological
sample and quantify a biophysical parameter: 1) imaging cells to determine membrane tension, 2) imaging microtubules to determine their persistence length,
3) imaging the random walk of DNA molecules to determine their contour length, and 4) imaging stretched DNA molecules to measure the tensional force. In
addition, each experiment acts as a gateway for further interdisciplinary exploration in the teaching laboratory or beyond.
1 Work was supported by funds from the Research Corporation.

Session B41 DCMP: Theory of Superconducting Cuprates 388 - Brian Moritz, SLAC
11:15AM B41.00001 Impact of nearest-neighbor repulsion on superconducting pairing in 2D

extended Hubbard model1 , MI JIANG, U.R. HAHNER, Institute for Theoretical Physics, ETH Zurich, T.A. MAIER, Computer Science and
Mathematics Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, T.C. SCHULTHESS, Institute for Theoretical Physics, ETH
Zurich Using dynamical cluster approximation (DCA) with an continuous-time QMC solver for the two-dimensional extended Hubbard model, we studied
the impact of nearest-neighbor Coulomb repulsion V on d-wave superconducting pairing dynamics. By solving Bethe-Salpeter equation for particle-particle
superconducting channel, we focused on the evolution of leading d-wave eigenvalue with V and the momentum and frequency dependence of the corresponding
eigenfunction. The comparison with the evolution of both spin and charge susceptibilities versus V is presented showing the competition between spin and
charge fluctuations.
1 This
research received generous support from the MARVEL NCCR and used resources of the Swiss National Supercomputing Center, as well as
(INCITE) program in Oak Ridge Leadership Computing Facility
11:27AM B41.00002 Universal superconducting gap to Tc ratio in the extended Hubbard model
, A. REYMBAUT, M. CHARLEBOIS, M. FELLOUS-ASIANI, Univ of Sherbrooke, L. FRATINO, Royal Holloway, Univ of London, P. SEMON, Univ of Sherbrooke,
G. SORDI, Royal Holloway, Univ of London, A.-M. S. TREMBLAY, Univ of Sherbrooke The universal ratio of the superconducting gap to transition temperature
Tc has been one of the key successes of BCS theory. The explanation of the deviations from this ratio at strong electron-phonon coupling in turn confirmed
the Eliashberg extension of BCS [1]. Recent tomographic density of states (TDoS) ARPES data on Bi2212 suggest that this ratio deviates strongly from
the expectations of both approaches in cuprates [2]. We extract this ratio from cellular dynamical mean-field theory (CDMFT) calculations for the extended
Hubbard model with a continuous-time quantum Monte Carlo solver and compare it with experiment. The result gives a universal behavior for this ratio as a
function of doping over a wide range of values of the local and first-neighbor interactions. In addition, we compare the relation between the gap and the order
parameter at low temperature with the Gutzwiller approach of YRZ [3]. This comparison is extended to a few zero-frequency quantities related to the pairing
dynamics and extracted with the MaxEntAux method [4,5]. [1] J. P. Carbotte, RMP 62, 10271157 (1990) [2] T. J. Reber et al., arXiv:1508.06252 (2015) [3]
K.-Y. Yang et al., PRB 73, 174501 (2006) [4] A. Reymbaut et al., PRB 92, 060509(R) (2015) [5] A. Reymbaut et al., PRB 94, 155146 (2016)
11:39AM B41.00003 Signatures of Quasiparticle Interference from Random Disorder in High-

Temperature Superconductors1 , MIGUEL SULANGI, JAN ZAANEN, Univ of Leiden We obtain real-space and Fourier-transformed
maps of the local density of states of the cuprates for various kinds of disorder. We consider point-like impurities; smooth, Coulombic disorder; and disorder
arising from random hoppings, on-site energies, and superconducting gaps. For the case of multiple point-like impurities it is found that its Fourier-transformed
LDOS resembles that of a single point-like scatterer, but with additional noise. Disorder from a large number of randomly placed smooth potential scatterers
gives rise to stripe-like patterns in the real-space LDOS, while its Fourier-transformed map reveals that small momenta in the nodal directions dominate scattering
processes at low energies. The cases of disorder from random hoppings, on-site potentials, and gaps are studied, and it is shown that their Fourier-transformed
maps are qualitatively different. We explore the possibility that smooth-potential and random disorder might explain the stripe-like patterns seen in STM studies.
We also apply this analysis to a variety of proposed ground states of the cuprates with coexisting order.
1 This work was supported by the Netherlands Organisation for Scientific Research (NWO/OCW).
11:51AM B41.00004 Pseudogap and kinetic energy of unconventional superconductivity in
the two dimensional Hubbard model.1 , A. TROPER, Centro Brasileiro de Pesquisas Fisicas, ELEONIR CALEGARI, ANA LAUSMANN,
LEONARDO PRAUCHNER, Departamento de Fisica , UFSM, SERGIO MAGALHAES, Instituto de Fisica, UFRGS, C. M. CHAVES, Centro Brasileiro de
Pesquisas Fisicas In conventional superconductors the transition from the normal to the superconducting state is accompanied by a reduction in the potential
energy and an increase in the kinetic energy. On the other hand, in HTSC the potential and the kinetic energies present an unconventional behavior that may be
strongly related to the pseudogap phenomena. In this work, we analyze the kinetic and potential energies in the superconducting state of the two-dimensional
Hubbard model [1,2]. The model is investigated by the Greens function method within a n-pole approximation, which allows to consider superconductivity
with dx2y2 -wave pairing. In the present scenario, a pseudogap emerges near the anti-nodal points in the Fermi surface, when the strong coupling regime is
reached. The obtained results show that in the low doping region, the system enters the strong coupling regime and the opening of a pseudogap is followed by
a decreasing in the kinetic energy and a increasing in the potential energy. [1] L. M. Roth, Phys. Rev. 184, 451 (1969). [2] J. Beenen and D. M. Edwards,
Phys. Rev. B52, 13636 (1995)..
1 CNPq,Capes,Fapergs,Faperj
12:03PM B41.00005 Ground-state properties of the three-band Hubbard model1 , SHIWEI ZHANG,
ETTORE VITALI, ADAM CHICIAK, HAO SHI, College of William and Mary The three-band Hubbard model proposed by Emery describes the CuO2 plane
in cuprate superconductors by retaining both Cu and O orbitals in a minimal sense. Applying the latest developments in the auxiliary-field quantum Monte
Carlo (AFQMC) method, we investigate ground-state properties of this model at half-filling and when lightly (under-)doped. The AFQMC uses generalized
Hartree-Fock (GHF) trial wave functions to control the sign problem. A self-consistent constraint 2 is applied. We also determine the unrestricted Hartree-Fock
(UHF) and GHF ground states and compare their predictions with those from AFQMC. Similarities and differences between the three-band model and one-band
Hubbard model will be discussed.
1 Supported by NSF, and the Simons Foundation. Computing is carried out at the Extreme Science and Engineering Discovery Environment(XSEDE).
2 M. Qin, H. Shi, S. Zhang, arXiv:1608.07154 (2016).
12:15PM B41.00006 Unusual behavior of Superfluid Density of Overdoped Cuprates1 , AABHAAS

V. MALLIK, VIJAY B. SHENOY, H. R. KRISHNAMURTHY, Department of Physics, Indian Institute of Science We theoretically study the superfluid density
of overdoped cuprate superconductors within a t-J like model. We show that the temperature dependence of the superfluid density on the overdoped side has
very unusual features. We explain the physical origins of this behavior, and show that this can be used to understand the recent experimental results of Bozovic
et. al. [Nature 536, 309 (2016)].
1 CSIR and DST, India
12:27PM B41.00007 Enhancement mechanisms of two-particles exchange scattering processes

in single-layer cuprate superconductors , SHINGO TERANISHI, SATOAKI MIYAO, KAZUTAKA NISHIGUCHI, KOICHI KUSAKABE,
Graduate School of Engineering Science, Osaka University To estimate effective in-plane exchange interactions of a CuO2 layer, we applied self-consistent
exact-exchange calculations for several single-layered cuprate superconductors, and explored material dependence of the effective super-exchange processes
mediated by all relevant orbitals of the real materials. The effective exchange is enhanced owing to low-lying energy levels originated from the buffer layers
of Hg1201 (TC '100K), while the effect is smaller for Tl1201 (TC '50K) than mercury compounds. The case of the Tl2201 is intermediate. The effective
exchange is relevant in the strong-correlation mechanism of the superconductivity in cuprate, which may reveal the material dependence found in real experiments.
12:39PM B41.00008 Understanding the Superconducting Properties of YBa2 Cu3 O7 from First-
Principles , GUANG-LIN ZHAO, Southern University and A & M College, Baton Rouge, Louisiana The observation of high Tc value and an anomalously
small isotope effect in YBa2 Cu3O7 (YBCO) created a great challenge for understanding In order to shed some light on the problem, we integrated the first-
principles calculation of electronic structure of the material into the theory of many-body physics for superconductivity and studied the superconducting properties
of YBCO. We used two approaches: (1) the generalized Tc equation developed by Abrikosov et al; and (2) the four-dimensional Eliashberg gap equation of
strong coupling theory.It is demonstrated from first-principles that the sharp electronic structure around the Fermi level in YBCO, due to extended saddle point
singularity, strongly correlate with the anomalous isotope effect in this superconductor. The high Tc value in YBCO around 90 K may mostly be attributed to
the high electron density of states (DOS) around Fermi level and high phonon energy in the material. Some experimental evidences including photoemission
spectroscopy measurements are also discussed.The work was funded in part by ARO (Award # W911NF-15-1-0483).
12:51PM B41.00009 Mott-Slater transition in undoped cuprates1 , ROBERT MARKIEWICZ, GIANINA BUDA,
PETER MISTARK, CHRIS LANE, ARUN BANSIL, Northeastern Univ We study phases of short-range magnetic order by coupling different density-wave
modes with a self-consistent vertex correction. By tuning the band structure we are able to transform between different cuprates, finding a transition between
order driven by conventional Fermi-surface nesting and order driven by Van Hove nesting. While the former describes an incommensurate Slater spin-density
wave, the latter represents a Mott (, ) antiferromagnet, where the Fermi surface plays only a minor role. While most cuprates fall on the Slater-side of the
transition, La2x Srx CuO4 (LSCO) lies just on the Mott side. Remarkably, just at the transition there is an emergent spin-liquid phase, which may play a role
in the LSCO phase diagram.
1 Work supported in part by the US Department of Energy
1:03PM B41.00010 Fluctuation Maps of Competing Order in Cuprates1 , PETER MISTARK, ROBERT
MARKIEWICZ, IOANA BUDA, CHRISTOPHER LANE, ARUN BANSIL, Northeastern University We demonstrate how the density-functional-based Lindhard
susceptibility can be used to probe the origin of the cuprate pseudogap. To start we create maps, in doping vs temperature space, of a class of momentum
vectors at which the susceptibility is maximum, called fluctuation maps. These maps clearly show how closely related different materials are and allow us to
sort materials into equivalence classes with topologically equivalent fluctuation maps. From these classes, we can chose reference families, which depend on a
minimal number of hopping parameters. This allows us to tune between different cuprates by varying just a single parameter. Using these concepts, we show
how the pseudogap is controlled by bosonic entropy, and how this is encoded in the susceptibility. Our analysis reveals one last surprise: the VHS plays an
important role in entropic effects, and in turn the physics of the VHS is strongly entwined in pseudogap physics. Work supported by U.S. Department of Energy.
1 Work supported by U.S. Department of Energy

1:15PM B41.00011 Superconductivity mediated by quantum critical antiferromagnetic fluctu-
ations: the rise and fall of hot spots1 , XIAOYU WANG, Univ of Minn - Minneapolis, YONI SCHATTNER, EREZ BERG, Department
of Condensed Matter Physics, Weizmann Institute of Science, Rehovot, Israel 76100, RAFAEL FERNANDES, Univ of Minn - Minneapolis The maximum
transition temperature Tc observed in the phase diagrams of several unconventional superconductors takes place in the vicinity of a putative antiferromag-
netic quantum critical point. This observation motivated the theoretical proposal that superconductivity in these systems may be driven by quantum critical
fluctuations, which in turn can also promote non-Fermi liquid behavior. In this talk, we present a combined analytical and sign-problem-free Quantum Monte
Carlo investigation of the spin-fermion model a widely studied low-energy model for the interplay between superconductivity and magnetic fluctuations. By
engineering a series of band dispersions that interpolate between near-nested and open Fermi surfaces, and by also varying the strength of the spin-fermion
interaction, we find that the hot spots of the Fermi surface provide the dominant contribution to the pairing instability in this model. We show that the
analytical expressions for Tc and for the pairing susceptibility, obtained within a large-N Eliashberg approximation to the spin-fermion model, agree well with
the Quantum Monte Carlo data, even in the regime of interactions comparable to the electronic bandwidth.
1 DE-SC0012336
1:27PM B41.00012 The effect of charge transfer fluctuation on superconductivity in high

temperature superconductors1 , YIHSUAN LIU, HUAN-KUANG WU, TING-KUO LEE, Academia Sinica High Tc Cuprates have been
studied quite often as an effective one band t J model that neglects charge fluctuation between oxygen 2p6 band and copper 3d10 band, and Zhang-Rice
singlet is just a hole in the model. However, recent Scanning Tunneling Spectra(STS) measurement on underdoped Cuprate shows that charge transfer gap is
only of order 1 2 eV. This small gap necessitates a re-examination of the charge transfer fluctuation. Here we modify the t-J model by including charge transfer
fluctuation allowing the formation of doubly occupied sites. For certain parameters it is similar with the t-J-U model. This model is studied via variational Monte
Carlo method(VMC). Our result shows that this model can give a unified behavior of superconducting dome with different long rang hopping parameters. The
anti-correlation between charge transfer gap and pairing is also confirmed. More interestingly the charge fluctuation is found to affect pairing order parameter
in different ways in underdoped and overdoped regions.
1 Thiswork is partially supported by Taiwan Ministry of Science and Technology with Grant. MOST 105-2112-M-001-008 and calculation was supported
by a National Center of High Performance Computing in Taiwan
1:39PM B41.00013 Thermodynamic critical field and Upper critical field of underdoped
YBa2 Cu3 O6+x cuprates , PATRICIA SALAS, M. A. SOLIS, M. FORTES, INSTITUTO DE FISICA, UNIVERSIDAD NACIONAL AUTONOMA DE
MEXICO In the frame of the Layered Boson-Fermion superconductivity model applied to cuprate superconductors, we obtain the condensation energy, the
thermodynamic critical field and the upper critical field for underdoped cuprate superconductors YBa2 Cu3 O6+x , with x [0.55, 0.9] ranging from underdoped
to optimally doped. The only two parameters of the system, which are the impenetrability of the planes and the paired fermion fraction below the critical
temperature Tc , are uniquely determined by minimizing the Helmholtz free energy and fixing the experimental critical temperature. We compare our results for
a) the thermodynamic critical field and the upper critical field as functions of temperature for several doping values, and b) the thermodynamic critical field
and the upper critical field for T = 0 as functions of doping, with experimental data and show they are in very good agreement. [1] P. Salas, M. Fortes, M. A.
Solis and F. J. Sevilla, Physica C 534, 37 (2016). [2] P. Salas, M. A. Solis, M. Fortes and F. J. Sevilla, submited to Int. Jou. Mod. Phys. B.
1:51PM B41.00014 Two-Particle Self-Consistent Analysis for the Electron-Hole Asymmetry

of Superconducting Transition Temperature in High-Tc Cuprates , DAISUKE OGURA, KAZUHIKO KUROKI, Osaka
University The striking electron-hole doping asymmetry in the doping dependence of Tc is among unsolved issues in the study of the high-Tc cuprate
superconductors. It is well-known that in the hole-doped case, Tc exhibits a dome-like feature against the doping rate. On the other hand, Tc in the electron-
doped systems monotonically increases as the doping is reduced, at least down to a very small doping rate [1,2] . To understand the origin of this electron-hole
asymmetry of Tc , we perform the Two-Particle Self-Consistent (TPSC) analysis [3] for the three-band d p model constructed from the first principles calculation
[4] . The obtained doping dependence reproduces the asymmetric behavior of T . This is explained as a combined effect of the intrinsic electron-hole asymmetry
c
in systems comprising Cu3d and O2p orbitals and the band-filling-dependent vertex correction. References: [1] M. Brinkmann, et al., Phys. Rev. Lett. 74, 4927
(1995). [2] A. Tsukada, et al., Solid State Commun. 133,427 (2005). [3] Y. Vilk and A.-M. Tremblay, J. Phys. I (France) 7, 1309 (1997). [4] A. A. Mostofi,
et al., Phys. Commun. 178, 685 (2008).

Session B42 GMAG DMP DCOMP FIAP: Organic Spintronics 389 - Val Vardeny, University of Utah
11:15AM B42.00001 Studies of magnetically induced circular polarization phosphorescence in

Pt-rich pi-conjugated polymers at high fields1 , C. ZHANG, D. SUN, R. MCLAUGHLIN, University of Utah, E. D. SEMENOV,
S. MCGILL, National High Magnetic Field Laboratory, E. EHRENFREUND, Z. V. VARDENY, University of Utah We have measured magnetic-field induced
circular polarization (FICPO) phosphorescence in various Pt-rich pi-conjugated polymers, in which the spin-orbit coupling can be tuned by changing the intrachain
Pt atom concentration through incorporation of different organic ligand spacers. FICPO response, which includes the difference between right (+) and left
(-) circularly polarized phosphorescence emission bands, increases linearly at low field B<5 T, but starts to saturate at B17 T. We determined the effective
g-factor from the Zeeman splitted + and - emission bands, and found that its deviation from the free electron value (g=2) scales with the strength of
spin-orbit coupling in the Pt-polymer chains. Surprisingly, we also found that at intermediate B + emission intensity at the higher photon energy is stronger
than that of the - emission, indicating B-dependent radiative decay rates in the triplet spin sublevels.
1 Research sponsored by the NSF (DMR-1404634), NSF-MRSEC (DMR-1121252), NSF (DMR-1157490), and the State of Florida.
11:27AM B42.00002 Theoretical proposal for a magnetic resonance study of charge transport
in organic semiconductors1 , VAGHARSH MKHITARYAN, Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA Charge transport
in disordered organic semiconductors occurs via carrier incoherent hops in a band of localized states. In the framework of continuous-time random walk the
carrier on-site waiting time distribution (WTD) is one of the basic characteristics of diffusion. Besides, WTD is fundamentally related to the density of states
(DOS) of localized states, which is a key feature of a material determining the optoelectric properties. However, reliable first-principle calculations of DOS in
organic materials are not yet available and experimental characterization of DOS and WTD is desirable. We theoretically study the spin dynamics of hopping
carriers and propose measurement schemes directly probing WTD, based on the zero-field spin relaxation and the primary (Hahn) spin echo. The proposed
schemes are possible because, as we demonstrate, the long-time behavior of the zero-field relaxation and the primary echo is determined by WTD, both for the
hyperfine coupling dominated and the spin-orbit coupling dominated spin dynamics. We also examine the dispersive charge transport, which is a non-Markovian
sub-diffusive process characterized by non-stationarity. We show that the proposed schemes unambiguously capture the effects of non-stationarity, e.g., the
aging behavior of random walks.
1 This work was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358
11:39AM B42.00003 Quantitative inverse spin Hall effect detection under control of the fer-
romagnetic resonant driving field amplitude1 , MARZIEH KAVAND, CHUANG ZHANG, DALI SUN, HANS MALLISA, VALY
VARDENY, CHRISTOPH BOEHME, University of Utah Charge-free spin current from a ferromagnetic (FM) into a non-magnetic material is possible under
FM resonance (FMR), and this can be observed through spin- to charge-current conversion using the inverse spin Hall effect (ISHE) [1,2]. As the magnitude
of the ISHE scales linearly with the power associated with the FMR driving field amplitude B1 , quantitative ISHE measurements require precise control of B1 .
This study demonstrates in situ monitoring of B1 by electron paramagnetic resonantly induced transient nutation of paramagnetic molecules (1:1complex of ,
-bisdiphenylene- -phenylallyl and benzene, BDPA) placed in proximity of an NiFe/Pt-based ISHE device. Concurrent to an ISHE experiment, B1 is obtained
from the inductively measured BDPA Rabi-nutation frequency. High reproducibility of the ISHE measurement is achieved using this approach combined with
the renormalization of the ISHE voltage to B12 , with an accuracy limited only by the inhomogeneity of the FMR driving field [3]. [1] K. Ando, at al., J. Appl.
Phys. 109, 103913 (2011). [2] D. Sun et al., Nat. Mater. 15 863-869 (2016). [3] M. Kavand et al., arXiv:1610.2759v1.
1 This work was supported by the NSF, DMR-1404634. Acknowledgement is also made to DMR-1121252 for support of the device preparation facilities.
11:51AM B42.00004 Spin-Orbit Induced Spin Relaxation in Organic Semiconductors1 , STEPHEN

MCMILLAN, NICHOLAS HARMON, MICHAEL FLATT, Univ of Iowa Weak spin-orbit coupling suggest long spin relaxation times in organic semiconductors.
The correlations between slow carrier transport and these mechanisms of spin relaxation can yield complex behavior, including large magnetic-field effects on spin
and charge dynamics. We use a continuous time random walk approach to investigate the effect of spin-orbit coupling on spin relaxation in organic materials with
non-interacting carriers that incoherently hop from place to place. The simulation has been adapted from earlier work in this area [1] to emphasize the quantum
nature of the relaxation. Transition rates for spin conserving and spin flipping hops are calculated as functions of the randomly assigned spatial orientation of
the molecular sites. In a 3D cubic lattice with nearest-neighbor hopping we observe deviations of 10% when compared to published analytic results [2]. The
disparity is due to a correlation between spin flipping hops and spin conserving hops. The time that carriers spend at a given site is determined by the sum of
the conserving and flipping rates. Correlations between the two types of rates affect the time between two transport events altering the relaxation time.1. N.
J. Harmon and M. E. Flatte, PRB 90, 115203 (2014).2. Z.G. Yu, PRB 85, 115201 (2012).
1 We acknowledge support from DOE BES through Grant No. DE-SC0014336
12:03PM B42.00005 Tuning spin-polarized transport in organic semiconductors , RICHARD MAT-

TANA, MARTA GALBIATI, SOPHIE DELPRAT, SERGIO TATAY, CYRILE DERANLOT, PIERRE SENEOR, FREDERIC PETROFF, Unit Mixte de Physique
CNRS/Thales Molecular spintronics is an emerging research field at the frontier between organic chemistry and the spintronics. Compared to traditional
inorganic materials molecules are flexible and can be easily tailored by chemical synthesis. Due to their theoretically expected very long spin lifetime, they were
first only seen as the ultimate media for spintronics devices. It was recently that new spintronics tailoring could arise from the chemical versatility brought by
molecules. The hybridization between a ferromagnet and molecules induces a spin dependent broadening and energy shifting of the molecular orbitals leading
to an induced spin polarization on the first molecular layer. This spin dependent hybridization can be used to tailor the spin dependent transport in organic
spintronics devices. We have studied vertical Co/Alq3/Co organic spin valves. The negative magnetoresistance observed is the signature of different coupling
strengths at the top and bottom interfaces. We have then inserted an inorganic tunnel barrier at the bottom interface in order to suppress the spin-dependent
hybridization. In this case we restore a positive magnetoresistance. This demonstrates that at the bottom Co/Alq3 interface a stronger coupling occurs which
induces an inversion of the spin polarization.
12:15PM B42.00006 Resistive Switching and Voltage Induced Modulation of Tunneling Mag-
netoresistance in Nanosized Perpendicular Organic Spin Valves1 , GEORG SCHMIDT, ROBERT GOECKERITZ,
NICO HOMONNAY, ALEXANDER MUELLER, Institut fuer Physik, Universitaet Halle, BODO FUHRMANN, interdisziplinaeres Zentrum fuer Materialwis-
senschaften, Universitaet Halle Resistive switching has already been reported in organic spin valves (OSV), however, its origin is still unclear. We have
fabricated nanosized OSV based on La0.7 Sr0.3 MnO3 /Alq3 /Co. These devices show fully reversible resistive switching of up to five orders of magnitude. The
magnetoresistance (MR) is modulated during the switching process from negative (-70%) to positive values (+23%). The results are reminiscent of experiments
claiming magnetoelectric coupling in LSMO based tunneling structures using ferroelectric barriers. By analyzing the I/V characteristics of the devices we can
show that transport is dominated by tunneling through pinholes. The resistive switching is caused by voltage induced creation and motion of oxygen vacancies
at the LSMO surface, however, the resulting tunnel barrier is complemented by a second adjacent barrier in the organic semiconductor. Our model shows that
the barrier in the organic material is constant, causing the initial MR while the barrier in the LMSO can be modulated by the voltage resulting in the resistive
switching and the modulation of the MR as the coupling to the states in the LSMO changes. A switching caused by LSMO only is also supported by the fact
that replacing ALQ3 by H2 PC yields almost identical results.
1 Supported by the DFG in the SFB762

12:27PM B42.00007 Spin-dependent electronic processes in organic semiconductors1 , HANS
MALISSA, Department of Physics and Astronomy, University of Utah The development and improvement of organic electronics and spintronics con-
cepts [1, 2] requires a detailed understanding of spin-dependent charge-carrier transitions, including transport and recombination processes, which govern the
magneto-optoelectronic properties of these materials. In order to observe these processes, we developed various electrically detected magnetic resonance (EDMR)
experiments, in particular pulsed EDMR experiments and we have applied these techniques to a range of polymer materials and devices. EDMR allows for the
observation of spin-dependent electronic rates after the spin manifolds controlling these processes have been excited by short and powerful microwave pulses.
Most polymers typically exhibit small, but non-zero spin-orbit coupling effect in their EDMR spectra due to the absence of heavy elements. They also display
abundant hyperfine coupling between charge-carrier and adjacent nuclear spins, which are abundant in most organic materials [3]. While spectroscopically, the
inhomogeneous broadening effects of EDMR lines by these two coupling types is indistinguishable (both display Gaussian lines due to the all abundant magnetic
disorder), they can be separated when EDMR experiments are conducted over a wide range of different excitation frequencies, ranging from the radio-frequency
domain where spin-orbit coupling is negligible and electronic transitions are predominantly governed by the weak random hyperfine fields, to the quasi-optical
domain where differences and anisotropies in the charge-carrier g-factors emerge [4]. EDMR is uniquely suitable for experiments at very low excitation frequencies
where spin polarization is negligible. This facilitates the study of spin collectivity in an ultra-strong coupling regime under strong radiofrequency drive [5, 6] as
well as calibration-free magnetic field sensor applications that utilize magnetic resonance [2]. [1] Xiong et al., Nature 427, 821-824 (2004). [2] Baker et al.,
Nat. Commun. 3, 898 (2012). [3] Malissa et al., Science 345, 1487-1490 (2014). [4] Joshi et al., Appl. Phys. Lett. 109, 103303 (2016). [5] Roundy and
Raikh, Phys. Rev. B 88, 125206 (2013). [6] Waters et al., Nat. Phys. 11, 910 (2015).
1 This
work was supported by the US Department of Energy, Office of Basic Energy Research, Division of Materials Sciences and Engineering under
Award No. DE-SC0000909
1:03PM B42.00008 Tailoring intermolecular and interfacial interactions in organic spin valves
via selective deuteration of polyfluorene chains1 , ALEXANDRA STEFFEN, NURADHIKA HERATH, JONG KEUM, HONHAI
ZHANG, KULUN HONG, JACEK JAKOWSKI, JINGSONG HUANG, JIM BROWNING, STEVEN BENNETT, KAI XIAO, CHRISTOPHER ROULEAU, ILIA
IVANOV, VALERIA LAUTER, Oak Ridge National Laboratory Organic spin valves (OSV) are in the focus of development of low power spintronic devices.
Because of the very week spin-orbit coupling, the spin polarization of the carriers in organic semiconductors can be maintained for a very long time. The
spin diffusion length is critical to the coherent transport of spins inside spintronics devices. Deuteration changes the spin diffusion length, but the underlying
mechanisms are neither systematically investigated nor fully understood. Here we reveal the influence of different type polymers on the interfacial interactions
and magnetization via Polarized Neutron Reflectometry, VSM and transport measurements. The investigated spin valve system is based on the tri-layer of
LSMO/Polymer/Co, where PFO is selected as an n-type semiconductor and P3HT as p-type one. The combined effort of theoretical prescreening, distinct
syntheses and deuteration of four PFO isotopes, and optimization of each individual component of the OSV fabrication allowed us to explore the influence of
the PFO and P3HT with deuterium substitution of different chain parts on the magnetic structure of the spin valves.
1 Supported by Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy
1:15PM B42.00009 Generation and electrical detection of spin collectivity in monolithic thin-
film polymer devices1 , SHIRIN JAMALI, GAJADHAR JOSHI, HANS MALISSA, University of Utah, JOHN LUPTON, Universitt Regensburg-
University of Utah, CHRISTOPH BOEHME, University of Utah Collectivity in paramagnetic spin ensembles, analogous to electric dipoles resonantly driven
in the Dicke regime, occurs under magnetic resonance, when the driving field amplitude B1 reaches the order of the Zeeman field B0 . Measurements of spin-
dependent transition rates between weakly spin-coupled charge carrier pairs in organic semiconductors have shown that this spin-Dicke regime can be reached
experimentally by lowering B0 to a minimum posed by random local hyperfine fields, requiring radio frequency (RF) driving fields, while maximizing B1 [2,3].
Here we show that this can be accomplished using a microscopic monolithic thin-film device consisting of a polymer diode on a 1m SiO2 /SiN layer stack
grown on a Cu thin-film wire for strong homogeneous RF excitation, which in turn is supported by a crystalline Si substrate. This setup allows for B1 >2mT,
and thus the observation of spin-collectivity in super-yellow (SY) poly (p-phenylene vinylene) (PPV), a polymer with much stronger local hyperfine fields than
the deuterated polymers previously used [2]. [1] R.C.Roundy, M. E. Raikh, Phys.rev. B 88, 125206 (2013). [2] D. P. Waters et al. Nature Phys. 11, 910
(2015). [3] S. L. Bayliss, et al. Nature Com. 6, 8534 (2015).
1 We acknowledge support by the DOE Award DE-SC0000909.
1:27PM B42.00010 Spin transport in heavily doped PEDOT:PSS with tunable electrical
conductivity1 , DALI SUN, YAXIN ZHAI, MATTHEW GROESBECK, CHUANG ZHANG, KIPP J. VAN SCHOOTEN, Department of Physics and
Astronomy, University of Utah, Salt Lake City, Utah 84112, USA, OANA JURCHESCU, Department of Physics, Wake Forest University, Winston-Salem,
North Carolina 27109, USA, REGHU MENON, Department of Physics, Indian Institute of Science, Bangalore 560012, India, CHRISTOPH BOEHME, Z. VALY
VARDENY, Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112, USA Among pi-conjugated conducting polymers, doped
poly(3,4-ethylenedioxythiophene):polystyrene sulfonate, or PEDOT:PSS, has been widely used in optoelectronic devices. Interestingly the PEDOT:PSS electrical
conductivity can vary substantially between 10-3 S/cm to 103 S/cm depending on the doping concentration determined by the solvents and additives used. We
report a comparative studies of the spin diffuse lengths, spin relaxation times and charge motilities in different PEDOT:PSS compounds with various conduc-
tivities using the techniques of spin-pumping, electron spin resonance and field effect transistor, respectively. In particular we contrast the charge transport and
spin transport in these materials.
1 Research sponsored by the NSF (DMR-1404634) and NSF-MRSEC (DMR-1121252)
1:39PM B42.00011 Counter-ion and dopant effects on charge carriers in intrinsically conduc-
tive polymer , JONATHAN OGLE, MANDEFRO YEHULIE, CHRISTOPH BOEHME, LUISA WHITTAKER-BROOKS, Univ of Utah Recently, a
significant amount of attention has been devoted to the optimization and applications of organic electronics. In particular, intrinsically conductive polymers
have seen a strong continued interest for their use in thermoelectric and photovoltaic devices. With conductivities ranging from 108 to 103 S cm1 , the
conductive polymer poly(3,4-ethylenedioxythiophene) -PEDOT is one of the most studied solution-processable polymer material due to its unique optical and
electronic properties. While charge carriers at lower conductivities have been identified as polarons, an understanding of the electronic structure of PEDOT
as its conductivity increases is not well understood. We have investigated the effect that counter-ion exchange and doping has on the polaron concentration
of PEDOT via electron paramagnetic resonance, ultraviolet photoelectron spectroscopy, and X-ray absorption fine structure spectroscopy studies. Such studies
have allowed us to correlate charge carriers concentrations and the real and virtual electronic states in PEDOT as a function of various dopants. As discussed
in our talk, we believe our findings could be extended to the understanding of other polymeric materials.
1:51PM B42.00012 Magnetic Tunnel Junctions Based On Alkanethiol Self Assembled Mono-
layers , SOPHIE DELPRAT, BENOIT QUINARD, Unite Mixte de Physique CNRS/Thales and Universite Paris-Sud, 91767 Palaiseau, France, MARTA
GALBIATI, MICHELE MATTERA, SAMUEL MANAS-VALERO, ALICIA FORMENT-ALIAGA, SERGIO TATAY, ICMOL, Universitat de Valencia, 46980 Pa-
terna, Spain, CYRILE DERANLOT, SOPHIE COLLIN, KARIM BOUZEHOUANE, RICHARD MATTANA, PIERRE SENEOR, FREDERIC PETROFF, Unite
Mixte de Physique CNRS/Thales and Universite Paris-Sud, 91767 Palaiseau, France Molecular spintronics has opened novel and exciting functionalities for
spintronics devices. Among them, it was shown that spin dependent hybridization at metal/molecule interfaces could lead to radical tailoring of spintronics
properties[1]. In this direction Self-Assembled Monolayers (SAMs) appear to be a very promising candidate with their impressive molecular scale crafting
properties. Despite all the promising possibilities, up to now less than a handful of experiments on SAMs as spin-dependent tunnel barriers have been reported[2]
at low temperatures, but already showing potential[3]. Towards room temperature spin signal, we studied magnetic tunnel junctions based on alkanethiol and
conventional ferromagnets such as Co,NiFe for which we developed a process to recover the ferromagnet from oxidiation[4]. We will present NiFe/SAMs/Co
molecular magnetic tunnel junctions with magnetoresistance effects up to 10% observed at 300K. [1] Galbiati et al., MRS Bull. 39, 602 (2014) [2] Wang et al.,
APL, 89, 153105 (2006) ; Petta et al., PRL, 93, 136601 (2004) [3] Galbiati et al., Adv. Mat. 24 6429, (2012) [4] Galbiati, Delprat et al. , AIP adv. 5, 057131
(2015)

Session B43 GMAG DMP DCOMP: Magnetic Spinel and Binary Oxide Films 390 - Xiaoshan Xu,
University of Nebraska
11:15AM B43.00001 Magnetic field tunability of spin polarized excitations in a high tem-
perature magnet , BRIAN HOLINSWORTH, Univ of Tennessee, Knoxville, HUNTER SIMS, Oak Ridge National Lab, JUDY CHERIAN, DIPANJAN
MAZUMDAR, NATHAN HARMS, BRANDON CHAPMAN, Univ of Tennessee, Knoxville, ARUN GUPTA, University of Alabama, Birmingham, STEVE MCGILL,
National High Magnetic Field Lab, JANICE MUSFELDT, Univ of Tennessee, Knoxville Magnetic semiconductors are at the heart of modern device physics
because they naturally provide a non-zero magnetic moment below the ordering temperature, spin-dependent band gap, and spin polarization that originates
from exchange-coupled magnetization or an applied field creating a spin-split band structure. Strongly correlated spinel ferrites are amongst the most notewor-
thy contenders for semiconductor spintronics. NiFe2 O4 , in particular, displays spin-filtering, linear magnetoresistance, and wide application in the microwave
regime. To unravel the spin-charge interaction in NiFe2 O4 , we bring together magnetic circular dichroism, photoconductivity, and prior optical absorption
with complementary first principles calculations. Analysis uncovers a metamagnetic transition modifying electronic structure in the minority channel below the
majority channel gap, exchange splittings emerging from spin-split bands, anisotropy of excitons surrounding the indirect gap, and magnetic-field dependent
photoconductivity. These findings open the door for the creation and control of spin-polarized excitations from minority channel charge charge transfer in
NiFe2 O4 and other members of the spinel ferrite family.
11:27AM B43.00002 Low Damping in Spinel Ferrite Thin Films Enabled by Chemical
Substitution1 , SATORU EMORI, MATTHEW GRAY, SAMUEL CROSSLEY, URUSA ALAAN, ADRIAN SWARTZ, Stanford University, BENJAMIN
GRAY, Air Force Research Laboratory, HYUNG-MIN JEON, Wright State University, HAROLD HWANG, Stanford University, BRANDON HOWE, Air Force
Research Laboratory, YURI SUZUKI, Stanford University Spinel ferrites are versatile magnetic insulators whose properties can be tuned by chemical substi-
tution of their constituent elements. However, it has been a challenge to realize spinel ferrite thin films with sufficiently low damping for emerging spintronic
applications. We achieve low damping in spinel ferrite films by substituting a large fraction of Fe with Al. Films of thickness 25 nm and nominal compositions
Ni0.65 Zn0.35 Alx Fe2x O4 are grown on single-crystal MgAl2 O4 (001) substrates by pulsed laser deposition. Fully coherent growth of Ni-Zn ferrite (x=0) on
MgAl2 O4 is elusive due to the large substrate-film lattice mismatch of >3%. High concentrations of Al (x0.5) decrease the lattice constant of the ferrite such
that the films are fully strained to the substrate and highly crystalline. As the Al concentration is increased from x=0.5 to 1.0, the Gilbert damping parameter
is reduced from 0.02 to 0.005, lower than of permalloy. These low-damping spinel ferrite thin films facilitate the development of new spintronic devices
based on insulating oxides.
1 Supported by the NSSEF Fellowship, Contract No. N00014-15-1-0045.
11:39AM B43.00003 A joint neutron scattering and micromagnetic simulation approach to

understanding magnetoelectric coupling in a mesoscale multiferroic , THOMAS FARMER, ERJIA GUO, TIANHAO
WANG, RYAN DESAUTELS, LISA DEBEER-SCHMITT, YAOHUA LIU, Oak Ridge National Lab, Q. WANG, Argonne National Lab, AIPING CHEN, TURAB
LOOKMAN, QUANXI JIA, Los Alamos National Lab, DUSTIN GILBERT, JULIE BORCHERS, NIST, BEN HOLLADAY, SUNIL SINHA, USCD, JOHAN VAN
LIEROP, University of Manitoba, MICHAEL FITZSIMMONS, Oak Ridge National Laboratory Heterogeneous structures consisting of two materials of different
ferroic order with a coherent interface provide a natural path to magnetoelectric coupling. Recently we have been studying nanopillars of magnetostrictive
CoFe2 O4 in a matrix of piezoelectric BaTiO3 as a system for strain-mediated electric field control of the magnetic order parameter. Using the newly developed
polarization capabilities of GP-SANS at ORNL to perform polarized beam small angle neutron scattering, we have demonstrated an electric field dependence
of the CoFe2 O4 magnetization at different magnetic fields. In combination with the neutron data, micromagnetics simulations using the Object Oriented
MicroMagnetic Framework (OOMMF) have been employed to probe the spatial dependence of the magnetization. These simulations have established that a
shell with large uniaxial anisotropy is required to replicate magnetometry and SANS data, which gives an indication of the depth of strain propagation across
the interface.
11:51AM B43.00004 Study of strain-modulated effects on CoFe2 O4 epitaxial films , YI-CHUN CHEN,
YI-DE LIOU, KUN-HONG WU, Department of Physics, National Cheng Kung University, CHIH-KUO WANG, YING-HAO CHU, Department of Material Science
and Engineering, National Chiao Tung University Due to the improvement of thin film growth technique, epitaxial films directly grown on flexible substrates
became possible recently. These kinds of flexible systems not only have the advantage of easy integration for device applications, but also provide a template to
purify strain effects for physical mechanism study. Here, we investigate the evolution of the spinel CoFe2 O4 (CFO) epitaxial film on a muscovite substrate with
variable curvatures. CFO possesses superior magnetic properties with high Curie temperature and large magnetostrictive anisotropy. The CFO film on muscovite
is (111) oriented, corresponding to a magnetic hard-axis along the out-of-plane direction. Under the in-plane asymmetric strain, based on the frequency shift
of Raman A1g phonon, the unit cell volume of CFO increases with the tensile strain while decreases with the compressive strain. The tunable volume ratio is
about 0.7%. The A1g and T2g phonon evolutions also show the Co/Fe cation migration temperature decreases both under tensile and compressive strain with
the degradation up to 40 K. Moreover, when out-of-plane magnetic field is applied, the magnetostriction constant increases with the compressive strain, which
implies the tunable orientation of magnetic easy axis in this flexible system.
12:03PM B43.00005 Tuning magnetic proximity effect inside CoFe2O4/Pt bilayers by control-
ling the interface structure , IGOR PINCHUK, WALID AMAMOU, Department of Physics, Ohio State University , ADAM GOAD, Department
of Physics, University of Maryland Baltimore County, DANTE OHARA, Department of Physics and Astronomy, University of California Riverside, ROLAND
KAWAKAMI, Department of Physics, Ohio State University Magnetic proximity effect (MPE) allows magnetic order to be introduced into an intrinsically
non-magnetic system by placing it adjacent to a ferromagnet. Thus, using MPE from a ferromagnetic insulator is a promising approach to manipulate spin
currents inside adjacent 2D materials. In this study, we demonstrate the influence of interface structure on MPE inside ferrimagnetic insulator CoFe2 O4 /non-
magnet Pt bilayers. Molecular beam epitaxy was used to grow high quality CoFe2 O4 thin films and control the termination layer which came into contact with
Pt. Subsequent resistivity and Hall measurements show that the strength of MPE inside Pt depends on which if the two possible termination layers of CoFe2 O4
comes into contact with the Pt atoms.
12:15PM B43.00006 Shaping the Magnetic Easy Axis in CoFe2O4 through Strain Doping , T.
ZAC WARD, ANDREAS HERKLOTZ, ANTHONY WONG, YOGESH SHARMA, Oak Ridge National Lab Structural engineering of the lattice through
epitaxy and/or isovalent substitutions are widely used for investigating and controlling the fundamental coupling effects inherent in strongly correlated materials.
However, these techniques do not allow for continuous and fine control over structural properties post-growth which hampers our ability to systematically study
structure-function relationships. We present recent studies on epitaxial CoFe2O4 films which demonstrate how low energy helium ion implantation can be used
to bypass these limitations. We show that imposing single axis lattice expansion provides continuous crystal symmetry control which can be used to finely
manipulate spin texture through magnetostrictive effects. This allows for full control over the spin reorientation transition. Further, we demonstrate that the
flexibility of the strain doping process allows these properties to be written locally into a single crystal and across many length scales, which provides a never
before possible means of dictating local susceptibilities. This work was supported by the U. S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Science and Engineering Division.
12:27PM B43.00007 Electronic, magnetic, and optical properties of Semiconducting Spinel

Fe2 CrO4 1 , TIM DROUBAY, TIFFANY KASPAR, IFFAT NAYYAR, Pacific Northwest National Laboratory, DAVID KEAVNEY, Advanced Photon Source,
PETER SUSHKO, SCOTT CHAMBERS, Pacific Northwest National Laboratory Transition metal oxides offer significant flexibility in tailoring functional
properties by virtue of the high degree of solid solubility of different cations within the host lattice. For instance, the electronic properties of magnetite (Fe3 O4 ),
a ferrimagnetic half metal, can be substantially changed by substituting one third of the Fe cations with Mn, Ni, Co, Zn or Mg. The actual magnetic properties
of any given ferrite depend critically on whether the dopant occupies the tetrahedral (A) or octahedral (B) sites, or a mix of the two. Doping magnetite to
produce a ferromagnetic semiconductor would be of considerable interest for spintronics and photocatalysis, particularly if the bandgap remains small. The
detailed functional properties depend on the local structure, which is dictated in large measure by the cation sublattice(s) the dopants occupy, the valence(s) they
exhibit, and the relative energy scales of competing effects, including short-range disorder, that determine the overall electronic structure. We have investigated
Cr as the dopant in Fe3 O4 by carrying out epitaxial film growth by molecular beam epitaxy and characterization, along with first principles modeling to explore
new model materials. We find that replacing 1/3 of the Fe atoms with Cr atoms results in a low-gap, thermally robust ferrimagnetic semiconductor that is
photoconductive in the visible, whereas replacing 2/3 of the Fe with Cr produces an insulator with no net magnetization.
1 PNNL work supported by the U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering
12:39PM B43.00008 Spin-polarized two-dimensional electron gas at the EuO/SrTiO3 interface 1
, KRISTY KORMONDY, AGHAM B. POSADAS, XIANG LI, LINGYUAN GAO, SHIDA SHEN, The University of Texas at Austin, SIRONG LU, Arizona State
University, JIANSHI ZHOU, MAXIM TSOI, The University of Texas at Austin, MARTHA R. MCCARTNEY, DAVID J. SMITH, Arizona State University,
ALEXANDER A. DEMKOV, The University of Texas at Austin The development of novel nano-oxide spintronic devices could benefit greatly from interfacing
with emergent phenomena at oxide interfaces. However, due to complicating factors such as thermodynamics and band alignment, the formation of such an
interface is nontrivial. In this paper, we integrate highly spin-split semiconductor EuO on SrTiO3 (001) by molecular beam epitaxy. Using density functional
theory, we predict a spin-polarized two dimensional electron gas at the EuO/SrTiO3 interface. Even at room temperature, out-diffusion of oxygen from SrTiO3
during EuO epitaxy creates a highly conductive layer of oxygen vacancies on the SrTiO3 side of the interface. The films are ferromagnetic with a Curie
temperature of 70 K and display giant magnetoresistance below the transition temperature. Leveraging this approach to offers an as-yet unexplored route to
seamlessly integrate ferromagnetism and the oxide two-dimensional electron gas.
1 This work was supported by the Air Force Office of Scientific Research (FA9550-12-10494).
12:51PM B43.00009 Low temperature magnetic characterization of EuO1x 1 , GAURAB RIMAL, JINKE
TANG, University of Wyoming EuO is a widely studied magnetic semiconductor. It is an ideal case of a Heisenberg ferromagnet as well as a model magnetic
polaron system. The interesting aspect of this material is the existance of magnetic polarons in the low temperature region. We study the properties of oxygen
deficient EuO prepared by pulsed laser deposition. Besides normal ferromagnetic transitions near 70K and 140K, we observe a different transition at 16K. We
also observe a shift in the coercivity for field cooling versus zero field cooling. Possible mechanisms driving these behaviors will be discussed.
1 This
work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (DEFG02-
10ER46728) and by the School of Energy Resources of the University of Wyoming
1:03PM B43.00010 Surface spin characterization of Cr2 O3 films epitaxially grown on (001)
TiO2 and (0001) Al2 O3 1 , WEI YUAN, TANG SU, QI SONG, TIANYU WANG, International Center for Quantum Materials, Peking University,
ZHANGYUAN ZHANG, PENG GAO, Electron Microscopy Laboratory, School of Physics, Peking University, JING SHI, Department of Physics and Astronomy,
University of California, Riverside, WEI HAN, International Center for Quantum Materials, Peking University Cr2 O3 is an interesting antiferromagnetic
material, which has been widely investigated because of its high Neel temperature and the electric field control of its exchange bias at room temperature. We
have epitaxially grown the Cr2 O3 films on (001) TiO2 and (0001) Al2 O3 . For the growth on TiO2 , we find that the Cr2 O3 film is (10-10) oriented, confirmed
by XRD and high resolution TEM. As the spins of the Cr atoms are parallel to the c axis, the surface spins of the (10-10) Cr2 O3 film are manipulated to align
in-plane, as indicated from the exchange bias measurement of the Py/(10-10) Cr2 O3 interface. Furthermore, we observe a positive exchange bias that depends
on the direction of the cooling and measuring magnetic fields. On the other hand, (0001) Cr2 O3 film is epitaxially grown on (0001) Al2 O3 substrate. And the
crystal structure is confirmed by XRD. For this (0001) film, the exchange bias is found to be perpendicular to the plane, indicating that the spins of the (0001)
Cr2 O3 film are out-of-plane. Our results demonstrate crystal structure manipulations of the exchange bias and the collinear exchange coupling between the
surface spins of the Cr atoms and the adjacent FM layer.
1 National Basic Research Programs

1:15PM B43.00011 Fabrication and magnetic properties of a magnetite/hematite epitaxial
bilayer generated with ion bombardment , O. RODRIGUEZ DE LA FUENTE, S. RUIZ-GOMEZ, I. CARABIAS, A. MASCARAQUE,
L. PEREZ, M.A. GONZALEZ, Universidad Complutense de Madrid, A. HERNANDO, Instituto de Magnetismo Aplicado (CSIC-ADIF-UCM), M.A. GARCIA, A.
SERRANO, Instituto de Cermica y Vidrio (CSIC) The combination of several oxides in the same material may give rise to novel phenomena not displayed by
either of the constituent oxides alone. Thus, the improvement or development of methods for the synthesis of heterostructures is mandatory. We present in this
work a novel approach to obtain a bilayer formed by a sub-oxide on top of the corresponding oxide: Low Energy Ion Bombardment (LEIB). We have already
successfully applied this technique to the TiO(001)/TiO2 (110) system. Now we show its application in iron oxide thin films: we fabricate a magnetite/hematite
(Fe3 O4 /-Fe2 O3 ) single-crystalline epitaxial bilayer. As far as we know, this system has not been synthesized yet in the form of a thin bilayer. This novel
fabrication method involves the transformation of the upper layers of a single-crystalline hematite film to single-crystalline magnetite, a process driven by the
preferential sputtering of oxygen atoms. We show the reversibility of the transformation between hematite and magnetite, always keeping the epitaxial and
single-crystalline character of the films. The magnetic characterization of the bilayer grown with this method shows that the magnetic response is mainly
determined by the magnetite thin film.
1:27PM B43.00012 Temperature dependent behavior of epsilon-Fe2O3 embedded in SiO2 thin

films by micro-Raman and XAS. , JESUS LOPEZ-SANCHEZ, OSCAR RODRIGUEZ DE LA FUENTE, NOEMI CARMONA, LUCAS
PEREZ, Univ Complutense Madrid, AIDA SERRANO, Sp-line ESRF, MANEL ABUIN, DESY FS-NL Nanolaboratory, ALVARO MUNOZ NOVAL, Hiroshima
Univ, JUAN DE LA FIGUERA, JOSE F. MARCO, IQFR - CSIC Epsilon-Fe2O3 nanoparticles show very attractive properties, among them, a giant coercive
field (around 2T at room temperature), magnetoresistance or millimeter wave ferromagnetic resonance (FMR). [1] We have recently discovered that the epsilon-
phase is present in sol-gel films from 350C and remains stable up to 900C. [2] This is an important advance regarding its growth since the typical temperature
range used in the literature for obtaining this elusive phase is comprised from 900C to 1100C. In the present work, we analyse the evolution of Raman and
XAS spectra as a function of the temperature and results are compared for each synthetic path. Nevertheless, other phenomena are also studied, such as the
structural transition from epsilon-phase to alpha-phase varying the output laser power, or the behavior when the material undergoes a Neel transition at 500 K
[3]. References [1] L. Machala et al., Chem. Mater., 23, 2011, 3255 [2] J. Lopez-Sanchez et al., Chem. Mater. 28, 2016, 511 [3] J. Lopez-Sanchez et al., RSC
Adv., 2016,6, 46380
1:39PM B43.00013 Magnetic properties of partially oxidized Fe films1 , MIGUEL ANGEL GARCIA, VICTOR
LOPEZ-DOMINGUEZ, Institute of Applied Magnetism UCM & Institute for Ceramics and Glass CSIC, ANTONIO HERNANDO, Institute of Applied Magnetism
UCM Hybrid magnetic nanostructures exhibit appealing properties due to interface and proximity effects. A simple and interesting system of hybrid magnetic
nanomaterials are partially oxidized ferromagnetic films. We have fabricated Fe films by thermal evaporation and performed a partial oxidation to magnetite
(Fe3 O4 ) by annealing in air at different times and temperatures. The magnetic properties of the films evolve from those of pure metallic iron to pure magnetite,
showing intermediate states where the proximity effects control the magnetic behavior. At some stages, the magnetization curves obtained by SQUID and
MOKE magnetometry exhibit important differences due to the dissimilar contribution of both phases to the magneto-optical response of the system
1 Thiswork has been supported by the Ministerio Espaol de Economia y Competitividad (MINECO) MAT2013-48009-C4-1. V.L.D and M.A.G. acknowl-
edges financial support from BBVA foundation.
1:51PM B43.00014 Pressure tuning of coercivity states in Ni-V2O3 magnetic heterostructures

, CHRISTIAN URBAN, IVAN K. SCHULLER, UC, San Diego, Physics Department Control over coercivity of magnetic materials (e.g. Fe, Ni, Co) in bulk
or thin films can be achieved by using compounds which undergo a structural phase transition[1,2]. The transition temperatures of these materials are sensitive
to externally applied pressure. We show that this translates well to the coercivity change of the magnetic materials in close proximity which renders pressure an
additional tuning parameter for the coercivity control. We recorded hysteresis loops as a function of temperature and pressure with a standard magnetometer
and a pressure cell for magnetic measurements to study systematically the role of pressures up to 1.3 GPa in Ni/V2O3 thin films. Funding: The oxide research
at UCSD is supported by an AFOSR grant FA9550-14-1-0202. The magnetism aspects at UCSD are funded Office of Basic Energy Science, U.S. Department
of Energy, BES-DMS funded by the Department of Energys Office of Basic Energy Science, DMR under grant DE FG02 87ER-45332. One of us (I.K.S.)
acknowledges a US DoD Vannevar Bush Fellowship. REF.: 1. J. de la Venta, S. Wang, J. G. Ramirez and I. K. Schuller, Appl. Phys. Lett. 102, 122404 (2013).
2. C. Urban, A. Quesada, T. Saerbeck, M. A. Garcia, M. A. de la Rubia, I. Valmianski, J. F. Fernandez, and Ivan K. Schuller, Appl. Phys. Lett. 109, 112401
(2016)
2:03PM B43.00015 A new bonding insight of Ti adatom on MgO/Ag system , BARBARA JONES,
IBM Research - Almaden, SHRUBA GANGOPADHYAY, University of California, Davis Atomic scale magnetism attracts attention due to both possible
applications in nanoscale spintronic devices and interest in the basic quantum mechanical interactions. First principle simulations of these type of systems are
challenging, especially where transition metal oxygen bonding plays key role. In our talk we will show a comparison of two sets of calculations i) DFT+Hubbard
U and ii) DFT+U+spin orbit coupling (SOC), for a system of a Ti adatom (which is magnetic in this environment) on a monolayer of MgO, on bulk Ag. In our
work we calculated U using linear response theory, for the specific adatom site. Scanning tunneling microscopy data shows more resemblance to DFT+U+SOC
results. Though our system has a 3d Ti, where relativistic effects are not expected to play a significant role, we nonetheless found inclusion of SOC drastically
changes the electronic and magnetic structure of Ti-O bonding compared to DFT+U results. Our findings reinforce the fact that magnetic transition metal
-oxygen bonding in a complex surface system demands extra care and can show surprises compared to similar bulk systems.

Session B44 DMP: Focus Session Dirac and Weyl Semimetals: ARPES, STM and Theory 391
- Andreas Rost, Max Planck Institute
11:15AM B44.00001 Nonsymmorphic nodal line and nodal point semimetals1 , CHEN FANG, Institute
of Physics, Chinese Academy of Sciences In this talk, I will introduce two types of three dimensional topological semimetals, where crossing between the
conduction and the valence bands are protected by nonsymmorphic symmetries. The first type is a double-nodal line semimetal, where the fourfold degeneracy
along the nodal line is protected by a twofold screw axis. The second type is a Dirac point semimetal, the point nodes of which are protected by a glide plane.
The key difference between this and the previously proposed Dirac point semimetals is that here the surface arcs are topologically protected. An observation is
made on the mapping between the surface dispersion of topological semimetals and non-compact Riemann surfaces of meromorphic functions. The materials
realizations of these semimetals are predicted in perovskite iridates as well as in photonic crystals.
1 The National Key Research and Development Program of China (2016YFA0302400)

11:51AM B44.00002 Topological nodal loop semimetals and insulators in alkaline earth
triarsenides1 , WARREN E. PICKETT, UC Davis, YUNDI QUAN, Beijing Normal University, LIANYANG DONG, THEO SIEGRIST, FAMU-FSU,
JENNIFER TRINH, ARTHUR J. RAMIREZ, UC Santa Cruz, HAOXIANG LI, XIAOQING ZHOU, DANIEL S. DESSAU, University of Colorado Boulder
The XAs3 class of semimetals has remained unexplored since their discovery in the 1980s by Bauhofer and von Schnering. We have discovered that this class,
with X=Ca, Sr, Ba, Eu, are nodal loop semimetals (NLS), having a single loop of accidental degeneracies crossing the Fermi energy and a gap elsewhere in the
zone: the nodal loop region dominates the transport Large single crystals of monoclinic SrAs3 have been synthesized, allowing studies of its magnetotransport
properties andits ARPES spectrum. Density functional calculations reveal that monoclinic CaAs3, the sole insulating member of this class, would be a NLS in
the absence of spin-orbit coupling (SOC). The position and characters of the nodal Fermi surfaces and associated boundard states will be discussed. The stark
low symmetry of monoclinic CaAs3 (with only inversion symmetry) makes it the hydrogen atom of NLSs; unlike all other classes, space group symmetry does
not provide any protection of its loop of accidental degeneracies.
1 Supported by the NSF DMREF program.
12:03PM B44.00003 Tunability of the topological nodal-line semimetal phase in ZrSiX-type

materials1 , MD MOFAZZEL HOSEN, KLAUSS DIMITRI, Univ of Central Florida, ILYA BELOPOLSKI, Princeton University, PABLO MALDONADO,
Uppsala University, RAMAN SANKAR, Academia Sinica, NAGENDRA DHAKAL, GYANENDRA DHAKAL, TAIASON COLE, Univ of Central Florida, PETER
M. OPPENEER, Academia Sinica, DARIUSZ KACZOROWSKI, Polish Academy of Sciences, FANGCHENG CHOU, National Taiwan University, M. ZAHID
HASAN, Princeton University, TOMASZ DURAKIEWICZ, Los Alamos National Laboratory, MADHAB NEUPANE, National Taiwan University The discovery
of a topological nodal-line (TNL) semimetal phase in ZrSiS has invigorated the study of other members of this family. Here, we use angle-resolved photoemission
spectroscopy (ARPES) to study the comparative electronic structure of ZrSiX (where X = S, Se, Te) materials. Our experimental data and first-principles
calculations, for the first time, reveal the tunability of topological nodal-line fermion phase in ZrSiX materials by changing the spin-orbit coupling strength via
X-anion. Our findings establish a new material system with an SOC tunable nodal-line phase.
1 This work is supported by the start-up fund from University of Central Florida (M. N.)
12:15PM B44.00004 Discovery of topological nodal-line semimetals in PbTaSe2 and TlTaSe2.

, GUANG BIAN, University of Missouri, Columbia Topological nodal-line semimetal is a new topological phase of condensed matter where the conduction
and valence bands cross each other at closed lines instead of discrete points in Weyl semimetals. The nodal-line fermion resembles a particle that moves in
the speed of light in the radial and out-of-plane directions but has infinite mass in the tangential direction. Such a strange and exotic particle does not even
exist in the theory of high-energy physics. The nontrivial band topology of nodal-line semimetals guarantees the existence of a new type boundary states on the
surfaces, drumhead surface states. The electrons on this drumhead surface can be extremely heavy, resulting in a strong correlation between electrons and,
consequently, a potential high-temperature surface superconductivity. Here we report on the discovery of two nodal-line semimetals PbTaSe2 and TlTaSe2 by
using a combined method of first-principles calculations and photoemission measurements, and discuss the exotic properties of the two compounds.
12:27PM B44.00005 Spatial Charge Inhomogeneity and Defect States in Topological Dirac
Semimetal Thin Films , MARK EDMONDS, JAMES COLLINS, JACK HELLERSTEDT, Monash University, INDRA YUDHISTIRA, JOAO
NUNO BARBOSA RODRIGUES, LIDIA CARVALHO GOMES, SHAFFIQUE ADAM, National University of Singapore, MICHAEL FUHRER, Monash University
Dirac materials are characterized by a charge neutrality point, where the system breaks into electron/hole puddles. In graphene, substrate disorder drives
fluctuations in EF , necessitating ultra-clean substrates to observe Dirac point physics. Three-dimensional topological Dirac semimetals (TDS) obviate the
substrate, and should show reduced EF fluctuations due to better metallic screening and higher dielectric constants. Yet, the local response of the charge
carriers in a TDS to various perturbations has yet to be explored. Here we map the potential fluctuations in TDS 20nm Na3 Bi films grown via MBE using scanning
tunneling microscopy/spectroscopy. The potential fluctuations are significantly smaller than room temperature (EF 5 meV = 60 K) and comparable to
the highest quality graphene on h-BN; far smaller than graphene on SiO2 , or the Dirac surface state of a topological insulator. This observation bodes well for
exploration of Dirac point physics in TDS materials. Furthermore, surface Na vacancies show a bound resonance state close to the Dirac point with large spatial
extent, a possible analogue to resonant impurities in graphene.
12:39PM B44.00006 Topological quantum chemistry I: Global band topology and topological
phases , BARRY BRADLYN, JENNIFER CANO, Princeton Center for Theoretical Science, ZHIJUN WANG, Princeton University, MAIA VERGNIORY1 , LUIS
ELCORO, MOIS AROYO, University of the Basque Country, CLAUDIA FELSER, Max Planck Institute for Chemical Physics of Solids, B. ANDREI BERNEVIG,
Princeton University For the past century, chemists and physicists have advocated fundamentally complementary perspectives on materials: while chemists
have adopted a local viewpoint, through the theory of chemical bonding and hybridization, physicists have thought about materials predominantly through
band-structures in a nonlocal, momentum-space picture. The contrast between these two descriptions has been highlighted by the advent of topological insulators,
the understanding of which overwhelmingly used the momentum-space picture. In this talk, I will present our method for unifying these two descriptions. By
exploiting the constraints of symmetry on the relation between Bloch and Wannier functions, I will show how simple chemical input can be used to constrain
the global band topology for materials in all 230 space groups. From this I will derive a predictive classification of topological insulators and semimetals.
1 Second Affiliation: Donostia International Physics Center
12:51PM B44.00007 Topological invariants for nonsymmorphic symmetries , ZHIJUN WANG, Princeton
University, A.. ALEXANDRADINATA, Yale University, BARRY BRADLEY, JENNIFER CANO, Princeton University, BENJAMIN J. WIEDER, University of
Pennsylvania, B. ANDREI BERNEVIG, Princeton University Topological insulators with time reversal symmetry are known to fall into a Z2 classification.
With additional nonsymmorphic symmetry, topological phases can be extended into a more detailed classification, which can be characterized by a Z4 invariant
first defined in K theory in Shiozakis paper [PRB93,195413]. In our work, we reformulate the Z4xZ2 invariant with the non-Abelian Wilson loop for the
insulating systems preserving time reversal and a glide symmetry. Furthermore, we also extend the classification to the time-reversal-invariant systems with two
glide symmetries. A lot of materials have been proposed to realize the distinct topological phases as well.
1:03PM B44.00008 Floquet semi-metals protected by space-time nonsymmorphic symmetry

, SHENGLONG XU, CONGJUN WU, Univ of California - San Diego Floquet systems have attracted considerable research interests during the past decade.
Periodic driving may lead to exotic topological properties that are absent in static systems. We investigate the general symmetry structures and their physical
consequences in Floquet systems. Because of the periodicity in both spatial and temporal directions, the symmetry is described by a discrete subgroup of
the Galilean group, dubbed as space-time group. As an extension of the magnetic groups, the space-time groups contain additional elements such as
time-screw rotations and time-glide reflections, which are composed of the point group operations with fractional translations in the time direction. We prove
that, similar to their counterparts in static systems, these temporal nonsymmorphic operations can enforce Floquet band degeneracies and crossing, leading to
Floquet semi-metals. We discuss their topological properties and provide general principles to design topological band structures in Floquet systems.
1:15PM B44.00009 Topological nonsymmorphic metals from band inversion1 , LUKAS MUECHLER,
Dept. of Chemistry, Princeton University, ARIS ALEXANDRADINATA, Dept. of Physics, Yale University, TITUS NEUPERT, Dept. of Physics, University of
Zurich, ROBERTO CAR, Dept. of Chemistry and Physics, Princeton University We expand the phase diagram of two-dimensional, nonsymmorphic crystals
at integer fillings that do not guarantee gaplessness. In addition to the trivial, gapped phase that is expected, we find that band inversion leads to a class
of topological, gapless phases. These topological phases are exemplified by the monolayers of MTe2 (M = W, Mo) if spin-orbit coupling is neglected. We
characterize the Dirac band touching of these topological metals by the Wilson loop of the non-Abelian Berry gauge field. Furthermore, we develop a criterion
for the proximity of these topological metals to 2D and 3D 2 topological insulators when spin-orbit coupling is included; our criterion is based on nonsymmorphic
symmetry eigenvalues, and may be used to identify topological materials without inversion symmetry. Reference: arXiv:1604.01398 (to be published in Phys.
Rev. X)
1 Funding by DOE DE-FG02-05ER46201
1:27PM B44.00010 Topological Dirac semimetallic phase in transition metal compounds , PENG-
JEN CHEN, WAN-JU LI, TING-KUO LEE, Academia Sinica It is known that the transition metal monoarsenides/phosphides (TaAs, TaP, NbAs, and NbP)
are Weyl semimetals that can host the long-sought Majorana fermions. Motivated by these exciting findings, we find that some of their allotropes reveal
three-dimensional Dirac points. Based on the classification of three-dimensional topological Dirac semimetals proposed by Yang and Nagaosa (Nat. Commun.
5, 4898 (2014)), the nontrivial topology is confirmed by computing the corresponding topological invariant. That is, we propose a new family of topological
Dirac semimetals other than Na3 Bi and Cd3 As2 . Besides, our results also indicate that the crystal symmetry plays an important role in determining the
properties of the Dirac states and topological phase.
1:39PM B44.00011 Hybrid Weyl Semimetal , XI LUO, Department of Physics, Fudan University, FEI-YE LI, Institute of
Theoretical Physics, Chinese Academy of Sciences, XI DAI, Institute of Physics, Chinese Academy of Sciences, YUE YU, Department of Physics, Fudan
University, FAN ZHANG, Department of Physics, University of Texas at Dallas, GANG CHEN, Department of Physics, Fudan University We construct a
tight-binding model realizing one pair of Weyl nodes and three distinct Weyl semimetals. In the type-I (type-II) Weyl semimetal, both nodes belong to type-I
(type-II) Weyl nodes. In addition, there exists a novel type, dubbed hybrid Weyl semimetal, in which one Weyl node is of type-I while the other is of type-II.
For the hybrid Weyl semimetal, we further demonstrate the bulk Fermi surfaces and the topologically protected surface states, analyze the unique Landau level
structure and quantum oscillation, and discuss the material realization.
1:51PM B44.00012 Topological nodal-line semimetals arising from crystal symmetry , RYO TAKA-
HASHI, MOTOAKI HIRAYAMA, SHUICHI MURAKAMI, Tokyo Institute of Technology Nodal line semimetals, one of the topological semimetals, has
line-shaped degeneracy (nodal line) where the gap is closed. Usually, nodal lines appear accidentally, and it is considered to be impossible to determine whether
nodal lines appear from crystal symmetry alone. In this presentation, we show that for spinless systems with certain space groups, presence of nodal lines results
only from symmetry. The nodal lines appears on a glide plane, and their appearance is attributed to difference in glide eigenvalues on several axis on the glide
plane. Using a model Hamiltonian, we demonstrate that the presence of the nodal line comes only from its space-group symmetry and time-reversal symmetry.
We also show various space groups, under which spinless systems always have nodal lines coming from symmetry and illustrate how the nodal lines are located.
We introduce some candidate materials.
2:03PM B44.00013 Coupled Wire Model Construction of a Weyl Semimetal1 , MOON JIP PARK, Univ
of Illinois - Urbana, JEFFREY TEO, Univ of Virginia, MATTHEW GILBERT, Univ of Illinois - Urbana Weyl semimetals (WSM) realize robust gapless Weyl
fermions in the low energy spectrum of the Hamiltonian. In this talk, we construct a WSM phase using coupled wire model in which each of the wire is realized
from the edge of the integer quantum hall effect. On the top of the wire model, by inserting chiral bosonic topological insulator slabs, we examine the stability of
the WSM phase under many-body interaction, and we find that 16 copies of the coupled wire model can trivially gap out the WSM. Additionally, we construct
a 4D quantum anomalous Hall (QAH) phase from stacks of the 3D WSM to discuss about the relation between the 16-fold periodic classification of the WSM
and chiral anomaly of the 4D QAH phase.
1 Work supported by National Science Foundation(NSF) under grant CAREER ECCS-1351871.

Session B45 DMP: Topological Materials: Thin Film 392 - Vikram Deshpande, University of Utah
11:15AM B45.00001 TBD - Topological Materials: Synthesis and Characterization , SERGEY A.

MEDVEDEV, Max Planck No abstract available.
11:51AM B45.00002 Molecular beam epitaxy growth of SmB6 thin films , JASON HOFFMAN, Department
of Physics, Harvard University, MUHAMMAD SALEEM, JAMES DAY, DOUG BONN, Department of Physics, University of British Columbia, JENNIFER
HOFFMAN, Department of Physics, Harvard University SmB6 has emerged as a leading candidate in the search for exotic topological states generated by
strong interactions. The synthesis of epitaxial SmB6 thin films presents new avenues to control surface termination, thickness, and strain in this system. In
this work, we use molecular beam epitaxy (MBE) to deposit SmB6 films on insulating (001)-oriented MgO substrates. We use ex-situ x-ray diffraction and
magnetotransport measurements to assess the properties of the samples and compare them to previously reported values for single crystals. We also discuss the
prospects of using rare-earth substitution to control the correlation strength and alter the topology of the bulk and surface electronic states.
12:03PM B45.00003 High-Resolution Structural and Electronic Properties of Epitaxial Topo-
logical Crystalline Insulator Films1 , OMUR DAGDEVIREN, CHAO ZHOU, KE ZOU, GEORG SIMON, STEPHEN ALBRIGHT, SUB-
HASISH MANDAL, MAYRA MORALES-ACOSTA, XIAODONG ZHU, SOHRAB ISMAIL-BEIGI, FREDERICK WALKER, CHARLES AHN, UDO SCHWARZ,
ERIC ALTMAN, Yale University Revealing the local electronic properties of surfaces and their link to structural properties is an important problem for
topological crystalline insulators (TCI) in which metallic surface states are protected by crystal symmetry. The microstructure and electronic properties of TCI
SnTe film surfaces grown by molecular beam epitaxy were characterized using scanning probe microscopy. These results reveal the influence of various defects
on the electronic properties: tilt boundaries leading to dislocation arrays that serve as periodic nucleation sites for pit growth; screw dislocations, and point
defects. These features have varying length scale and display variations in the electronic structure of the surface, which are mapped with scanning tunneling
microscopy images as standing waves superimposed on atomic scale images of the surface topography that consequently shape the wave patterns. Since the
growth process results in symmetry breaking defects that patterns the topological states, we propose that the scanning probe tip can pattern the surface and
electronic structure and enable the fabrication of topological devices on the SnTe surface.
1 Financial
support from the National Science Foundation through the Yale Materials Research Science and Engineering Center (Grant No. MRSEC
DMR-1119826) and FAME.
12:15PM B45.00004 Growth and characterization of epitaxial SmB6 thin films1 , SEUNGHUN LEE,
XIAOHANG ZHANG, CNAM, Dept. Phys. and MSE, University of Maryland, DREW STASAK, Dept. MSE, University of Maryland, IFTEKHAR H. M. JAIM,
CNAM, Dept. Phys. and MSE, University of Maryland, SHENG DAI, Dept. Chem. Eng. and Mater. Sci., University of California-Irvine, XIAOQING PAN,
Detp. Chem. Eng. and Mater. Sci., and Dept. Phys. and Astro., University of California-Irvine, JAMES WILLIAMS, RICHARD L. GREENE, CNAM, Dept.
Phys., University of Maryland, ICHIRO TAKEUCHI, CNAM, Dept. Phys. and MSE, University of Maryland Samarium hexaboride (SmB6 ) is a topological
Kondo insulator, and it is one of the most promising candidates for exploring exotic quantum states based on the topological surface state. We have previously
observed the superconducting proximity effect in the surface state of SmB6 at in-situ formed superconductor/SmB6 thin film bilayer interfaces [Phys. Rev. X.
6, 031031 (2016)]. Here we present structural and electrical characteristics of epitaxial SmB6 thin films prepared by co-sputtering of SmB6 and B targets. The
stoichiometry in SmB6 thin film is carefully examined by WDS measurements. XRD phi-scan measurement reveals the epitaxial relation of SmB6 thin film and
substrate. Epitaxial SmB6 thin films shows low-temperature resistance plateau attributed to the emergence of the surface state, consistent with many previous
reports. We also discuss current research efforts with epitaxial SmB6 thin films to realize topological superconductivity.
1 This work was supported by AFOSR (Grant No. FA9550-14-10332), NSF (Grant No. DMR-1410665), CNAM and Maryland NanoCenter.
12:27PM B45.00005 TEM analysis of superconducting Pd doped Bi2 Se3 , JEROME T. MLACK, GOPINATH
DANDA, SARAH FRIEDENSEN, University of Pennsylvania, ATIKUR RAHMAN, NATALIA DRICHKO, NINA MARKOVIC, Johns Hopkins University, MARIJA
DRNDIC, University of Pennsylvania We investigate the material properties of Bi2 Se3 doped with Pd via thermal annealing, which can be used to induce
localized superconductivity1 . We utilize a transmission electron microscope and combine electron diffraction with energy-dispersive X-ray spectroscopy (EDS)
mapping to better understand how the Pd extends into the Bi2 Se3 as well as to reveal the atomic composition of both the Pd-doped and the intact Bi2 Se3
regions. The results show a high concentration of Pd entering the nanostructures, exceeding atomic ratios of dopants (for example Cu) found to induce
superconductivity in the more commonly measured Cu-doped Bi2Se3(Cux Bi2 Se3 ). 1. J. T. Mlack et. al. Patterning superconductivity in a topological
insulator, arXiv:1610.08642 [cond-mat.mes-hall]
12:39PM B45.00006 Scalable planar fabrication processes for chalcogenide-based topological

insulators , PETER SHARMA, M. DAVID HENRY, ERICA DOUGLAS, MICHAEL WIWI, ANA LIMA SHARMA, RUPERT LEWIS, JOSHUA SUGAR,
Sandia National Laboratories, MARYAM SALEHI, NIKESH KOIRALA, SEONGSHIK OH, Rutgers University Surface currents in topological insulators are
expected to have long spin diffusion lengths, which could lead to numerous applications. Experiments that show promising transport properties were conducted
on exfoliated flakes from bulk material, thin films on substrates of limited dimensions, or bulk material, with limited yield. A planar thin film-based technology
is needed to make topological insulator devices at scale and could also lead to new device designs. We address two problems related to fabricating chalcogenide-
based topological insulator devices on 3 wafers in the Sandia Microfabrication Facility using Bi2Te3 films. (2) Implantation damage and its subsequent
mitigation through annealing is characterized. (2) The degradation in dielectric layers used to manipulate surface potential for elucidating topological surface
state transport is characterized under different processing conditions. Sandia National Laboratories is a multi-program laboratory managed and operated by
Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energys National Nuclear Security Administration
under Contract No. DE-AC04-94AL85000. Funded by the Office of Naval Research (N0001416IP00098-0).
12:51PM B45.00007 Molecular Beam Epitaxy of Remotely-Doped Sb Quantum-Well

Structures1 , MICHAEL SANTOS, KAUSHINI WICKRAMASINGHE, SHAYNE CAIRNS, JEREMY MASSENGALE , ZHONGHE LIU, CHOMANI
GASPE , TETSUYA MISHIMA, JOEL KEAY, MATTHEW JOHNSON , SHEENA MURPHY, University of Oklahoma The Dirac point for the topological
surface states in antimony (Sb) is at the point. Bulk Sb is a semimetal with neither the conduction band minimum nor the valence band maximum at the
point. Our goal is to study the transport properties of the topological states by suppressing the bulk conductivity through quantum confinement and enhancing
the surface conductivity through remote n-type doping at the point. A series of Sb quantum-well (QW) structures were grown by molecular beam epitaxy
using GaSb barrier layers and GaSb substrates. Conductivity measurements on undoped Sb QWs, 0.7 to 6 nm thick, show a suppression of the bulk states, such
that the surface conductivity is about 20% of the total conductivity for a 3.8 nm-thick QW. Interpretation of Hall-effect measurements, which nominally indicate
p-type conduction for undoped QWs, are complicated by the presence of both electrons and holes. We have begun experiments to populate the topological
electron states by doping the GaSb barrier with Te atoms, creating donor states at the point. We observed that the Hall coefficient decreases with the GaSb
spacer thickness from 90 to 20 nm. We have carried out experiments at magnetic fields up to 18 T to separate the multiple carrier channels.
1 This material is based upon work supported by the National Science Foundation under Grant Nos. DMR-1207537 and DMR-1229678.
1:03PM B45.00008 Growth of Bismuth onto Bismuth Selenide and Bismuth Telluride1 , HAOSHAN
ZHU, WEIMIN ZHOU, JORY YARMOFF, Univ of California - Riverside A topological insulator (TI) behaves as an insulator in the bulk, but conducts along
the surface via topologically protected surface states. TIs have the potential for applications in areas such as spintronics and quantum computation. The surface
termination of the prototypical TIs, Bismuth Selenide and Bismuth Telluride, has been an area of recent debate. Although some studies have demonstrated
that the cleaved surface is terminated with Se or Te, as expected from the bulk crystal structure, there are other reports of a surface covered with an additional
Bi bilayer. We are using low energy ion scattering (LEIS), in conjunction with other surface analysis tools, to investigate the surface composition and atomic
structure of Bi films intentionally grown onto Bi2 Se3 and Bi2 Te3 substrates via molecular beam epitaxy (MBE). It is found that the first Bi bilayer grows
commensurate with the underlying material, but contains triangular patches in which the substrate is revealed. Additional bilayers form an incommensurate film
that has the lattice constant of bulk Bi. Exposure of these materials to molecular halogens shows a preference for bonding to the surface Bi atoms.
1 Thismaterial is based on work supported by, or in part by, the U.S. Army Research Laboratory and the U.S. Army Research Office under Grant No.
63852-PH-H.
1:15PM B45.00009 Quantum Hall effect in dual gated BiSbTeSe2 topological insulator , SU KONG
CHONG, Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112 USA, KYU BUM HAN, AKIRA NAGAOKA, Department of
Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112 USA, JARED HARMER, RYUICHI TSUCHIKAWA, Department of Physics
and Astronomy, University of Utah, Salt Lake City, Utah 84112 USA, TAYLOR D. SPARKS, Department of Materials Science and Engineering, University of
Utah, Salt Lake City, Utah 84112 USA, VIKRAM V. DESHPANDE, Department of Physics and Astronomy, University of Utah, Salt Lake City, Utah 84112 USA
The discovery of topological insulators (TIs) has expanded the family of Dirac materials and enables the probing of exotic matter such as Majorana fermions
and magnetic monopoles. Different from conventional 2D electron gas, 3D TIs exhibit a gapped insulating bulk and gapless topological surface states as a result
of the strong spin-orbit coupling. BiSbTeSe2 is also known to be a 3D TI with a large intrinsic bulk gap of about 0.3 eV and a single Dirac cone surface state.
The highly bulk insulating BiSbTeSe2 permits surface dominated conduction, which is an ideal system for the study of quantum Hall effect (QHE). Due to the
spin-momentum locking, the Dirac fermions at the topological surface states have a degeneracy of one. In the QH regime, the Hall conductance is quantized to
(n + 1/2)e2 /h, where n is an integer and the factor of half is related to Berry curvature. In this work, we study the QHE 3D TI using a dual gated BiSbTeSe2
device. By tuning the chemical potentials on top and bottom surfaces, integer QHE with Landau filling factors, =0, 1, and 2 are observed.
1:27PM B45.00010 Disorder-induced dimensionality transition and non-local transport in

Sb2 Te3 thin films1 , INNA KORZHOVSKA, The City University of New York, Graduate Center, SHIHUA ZHAO, LUKAS ZHAO, ZHIYI CHEN, LIA
KRUSIN-ELBAUM, The City College of New York, SIMONE RAOUX, Helmholtz- Zentrum, Berlin, GHIDEWON AREFE, Columbia University in the City of
New York We examine the effects of disorder on local and non-local charge transport in thin (20-50 nm) films of topological insulator (TI) Sb2 Te3 , where a
very large range of structural disorder is obtained by a suitable annealing protocol. The films were patterned in H- and - shaped structures of various sizes, and
the response of each structure was then recorded as a function of disorder. Under strong disorder, the non-local response is found to be strong. Remarkably,
we find that highly disordered films also exhibit a nontrivial magnetic response. With decreasing disorder W the non-local signal is progressively reduced and
disappears concurrently with the magnetic response. This occurs at the level of disorder Wt at which magnetoconductance (MC) changes its character from a
3D positive MC state to a 2D WAL (weak antilocalization) negative MC state, characteristic of TIs. The 3D positive MC suggests that for W > Wt , MC is
controlled by disorder-driven spin correlations (rather than orbital effects). We explore the connection of non-local transport to helical edges and discuss our
findings in the context of recently proposed spin-memory effects in disordered systems.
1 Supported by NSF-DMR-1312483-MWN, NSF DMR-1420634, and DOD-W911NF-13-1-0159.
1:39PM B45.00011 Nontrivial spin correlations in disordered Sb2 Te3 films1 , SHIHUA ZHAO, The Graduate
Center, CUNY; The City College of New York, CUNY, INNA KORZHOVSKA, LUKAS ZHAO, ZHIYI CHEN, HAIMING DENG, LIA KRUSIN-ELBAUM, The City
College of New York, CUNY, MARCIN KONCZYKOWSKI, Ecole Polytechnique, SIMONE RAOUX, Helmholtz-Zentrum, Berlin Disorder plays a fundamental
role in low-dimensional electronic systems; it can lead to electron localization and quantum phase transitions. Two-dimensional (2D) metallic Dirac surface
states of 3D topological insulators (TIs) are expected to be robust against nonmagnetic disorder, but the range of this robustness is still unclear. Here we show
that under strong nonmagnetic disorder, the 3D topological material Sb2 Te3 develops nontrivial spin correlations that break time reversal symmetry, which
may set the limits to the topological state. To measure magnetization M (T ), thin (20-50 nm) films were exfoliated atop custom-designed on-chip micro-Hall
sensors. The disorder W was tuned from amorphous to crystalline state by thermal annealing, and tracked by Raman spectroscopy and TEM. M onsets sharply
at T 200 K, and for large W at low T is surprisingly large (m ' 0.001gB , g -factor 50). It is history and time dependent, and is associated with the 3D
character of measured negative magnetoresistance in the Anderson localization (hopping) regime. M vanishes at the 3D-2D transition into a topological state,
which occurs at a threshold disorder level W = Wt .
1 Supported by NSF-DMR-1312483-MWN and NSF DMR-1420634.
1:51PM B45.00012 Engineering the electronic properties of topological insulator heterostruc-

tures , DEMET USANMAZ, PINKU NATH, JOSE J. PLATA, Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC
27708, USA, MARCO FORNARI, Department of Physics, Central Michigan University, Mount Pleasant, MI 48858, USA, MARCO BUONGIORNO NARDELLI,
Department of Physics and Department of Chemistry, University of North Texas, Denton TX, USA, STEFANO CURTAROLO, Materials Science, Electrical
Engineering, Physics and Chemistry, Duke University, Durham NC, 27708, USA Topological insulators (TIs) have been the subject of extensive research due
to their exotic properties, such as behaving as an insulator in the bulk and having topologically protected metallic states at the boundaries. The emergence
of metallic states relies on the spin-orbit induced band inversion in bulk materials and is protected by time-reversal symmetry or crystal symmetry. These
characteristics of TIs make them potential candidates for various applications from spintronics to quantum computers. Here, we investigate TI heterostructures
by varying the thickness of the layers to define the transition from 3D to 2D behavior. This approach gives a better insight into the topological interface states,
which is essential for the design of new materials with tunable electronic properties.
2:03PM B45.00013 Synthesis and surface-state transport of ultrathin topological crystalline

insulator SnTe films , KE ZOU, Dept. of Appl. Phys. and CRISP, Yale Univ., STEPHEN ALBRIGHT, Dept. of Phys. and CRISP, Yale Univ.,
OMUR DAGDEVIREN, Dept. of Mech. Eng. & Mat. Sci. and CRISP, Yale Univ., M.D. MORALES-ACOSTA, Dept. of Appl. Phys. and CRISP, Yale Univ.,
GEORG SIMON, Dept. of Mech. Eng. & Mat. Sci., Chem. & Envir. Eng., and CRISP, Yale Univ., CHAO ZHOU, Dept. of Mech. Eng. & Mat. Sci. and
CRISP, Yale Univ., SUBHASISH MANDAL, SOHRAB ISMAIL-BEIGI, Dept. of Appl. Phys. and CRISP, Yale Univ., UDO SCHWARZ, Dept. of Mech. Eng.
& Mat. Sci., Chem. & Envir. Eng., and CRISP, Yale Univ., ERIC ALTMAN, Dept. of Chem. & Envir. Eng. and CRISP, Yale Univ., FREDERICK WALKER,
CHARLES AHN, Dept. of Appl. Phys. and CRISP, Yale Univ. SnTe is a topological crystalline insulator that exhibits crystal symmetry protected surface
states that may impact the development of novel electronic devices. With a practical implementation of these materials in view, we introduce a new way to
synthesize ultrathin films of SnTe ( 10 unit cell thick) for transport measurements on SrTiO3 (001) substrates using molecular beam epitaxy. Commonly
observed bulk conduction by Sn vacancies is greatly suppressed in these ultrathin films. We observe that the surface states near the SnTe/vacuum interface are
depleted due to band bending. Importantly, we find that the surface-state carriers are buried and protected from depletion at the SnTe/SrTiO3 interface and
dominate the measured conductance at thicknesses smaller than 40 unit cells, and that these carriers have a high density and mobility.

Session B46 GQI: Experimental Advances in Semiconducting QC 393 - Thaddeus Ladd, HRL Laboratories
11:15AM B46.00001 High-fidelity entangling gate for double-quantum-dot spin qubits , JOHN
NICHOL, University of Rochester Electron spins in semiconductors are promising qubits, because their long coherence times enable nearly a billion coherent
quantum gate operations. However, developing a scalable high-fidelity two-qubit gate remains challenging. We discuss a new entangling gate between two
double-quantum-dot spin qubits in GaAs, which uses a magnetic field gradient between the two dots in each qubit to suppress decoherence due to charge
noise. When the magnetic gradient dominates the voltage-controlled exchange interaction between electrons, qubit coherence times increase by an order of
magnitude. Using randomized benchmarking, we measure single-qubit gate fidelities of approximately 99%, and through self-consistent quantum measurement,
state, and process tomography, we measure an entangling gate fidelity of 90%. In the future, operating double quantum dot spin qubits with large gradients in
nuclear-spin-free materials, such as Si, should enable a two-qubit gate fidelity surpassing the threshold for fault tolerant quantum information processing.
11:51AM B46.00002 Randomized Benchmarking in a Si/SiGe Triple-Dot Decoherence-Free
Subsystem , REED ANDREWS, HRL Laboratories, LLC We demonstrate single-qubit randomized benchmarking of an exchange-only quantum-dot
qubit. The qubit is implemented using an array of three electron spins in three undoped accumulation-mode quantum dots fabricated from an isotopically
enhanced Si/SiGe heterostructure [1]. The three spins form a decoherence-free subsystem with encoded universal control using the exchange interaction [2], for
which Clifford operators are composed of 1 to 4 sequential, voltage-controlled exchange evolutions of calibrated strength. Symmetric pulsing using an inter-dot
exchange gate reduces sensitivity to charge noise [3]. We find that at zero magnetic field, charge noise nevertheless contributes significantly to gate errors,
with additional errors due to pulse imperfections and spurious magnetic field gradients. Errors as low as 1% have been obtained for single qubit randomized
benchmarking using only the exchange interaction for qubit rotations.
[1] M.G. Borselli et al., Nanotechnology 26, 375202 (2015)
[2] K. Eng et al., Sci. Adv. 1, e1500214 (2015)
[3] M.D. Reed et al., Phys. Rev. Lett. 116B, 110402 (2016)
12:03PM B46.00003 All-electrical universal control of two electron spin qubits in Si/SiGe ,
THOMAS WATSON, E. KAWAKAMI, Delft University of Technology, D. R. WARD, University of Wisconsin-Madison, Z. RAMLAKHAN, P. SCARLINO, M.
VELDHORST, Delft University of Technology, D. E. SAVAGE, M. G. LAGALLY, MARK FRIESEN, S. N. COPPERSMITH, M. A. ERIKSSON, University of
Wisconsin-Madison, L. M. K. VANDERSYPEN, Delft University of Technology Electron spins confined to quantum dots in silicon are promising qubits for
quantum information as they have long coherence times due to the low abundance of nuclear spins in the silicon substrate which cause decoherence. Here, we
demonstrate the initialisation, readout, and universal control of two coupled single electron spin qubits confined to a Si/SiGe double quantum dot. In contrast to
previous work on Si-MOS double dots [1], single qubit gates are achieved by performing electric dipole spin resonance (EDSR) in the presence of a magnetic field
gradient produced by micromagnets [2]. This allows for faster qubit manipulation and facilitates selective addressing of individual qubits. Here the resonance
frequencies of the two qubits are separated by 1GHz due to the magnetic field gradient. In addition, we demonstrate two-qubit gates by controlling the
exchange interaction between the two electron spins achieving both a controlled-rotation gate and a controlled-phase gate, both of which are locally equivalent
to the CNOT gate. [1] M. Veldhorst et al., Nature 526, 410 (2015) [2] E. Kawakami et al., Nature Nanotechnology 9, 666 (2014)
12:15PM B46.00004 Progress towards two double-dot qubits in Si/SiGe: quadruple quantum
dots , RYAN H. FOOTE, DANIEL R. WARD, University of Wisconsin-Madison, DOHUN KIM, University of Wisconsin-Madison, Seoul National University,
BRANDUR THORGRIMSSON, LUKE SMITH, D. E. SAVAGE, M. G. LAGALLY, MARK FRIESEN, S. N. COPPERSMITH, M. A. ERIKSSON, University of
Wisconsin-Madison We present the fabrication and electrical characterization of two types of gate-defined quadruple quantum dot devices formed in Si/SiGe
heterostructures. We compare two designs, one which uses three layers of tightly overlapping gates and is similar to the work found in [1], and one which uses
only two layers of gates and has significantly more open space between neighboring gates [2]. We demonstrate charge-state conditional quantum oscillations in
the more open device, we compare the tunability of both devices with each other, and we discuss the implications of these measurements on a path towards
larger numbers of coupled quantum dot qubits. This work is supported in part by ARO (W911NF-12-1-0607), NSF (DMR-1206915, PHY-1104660), ONR
(N00014-15-1-0029) and the Department of Defense. Development and maintenance of the growth facilities used for fabricating samples supported by DOE
(DE-FG02-03ER46028). DK acknowledges support from the Korea Institute of Science and Technology Institutional Program (Project No. 2E26681). This
research utilized facilities supported by the NSF (DMR-0832760, DMR-1121288). [1] D. M. Zajac et al., Appl. Phys. Lett. 106, 223507 (2015). [2] D. R.
Ward et al., npj Quant. Inf. 2, 16032 (2016).
12:27PM B46.00005 Scalable gate architecture for a one-dimensional array of semiconductor

spin qubits1 , DAVID ZAJAC, THOMAS HAZARD, XIAO MI, JASON PETTA, Princeton University Electron spins in quantum dots have become one
of the most intensely researched candidates for quantum computation due to their long lifetimes and their ability to be fabricated using standard semiconductor
fabrication techniques. However realizing entanglement between large numbers of spins will require the fabrication of large, robust arrays of quantum dots. We
demonstrate an array of nine quantum dots with three single dot sensors as a proof-of-concept device for a scalable, one-dimensional gate architecture*. We
measure average single dot charging and orbital energies of 6.9 meV and 3.0 meV respectively, with standard deviations less than 20% across the array. We
achieve a charge sensitivity of 8.2 x 104 e/Hz with our single dot charge sensors, which allows for the detection of real-time tunneling events in the array.
Using real-time charge detection we perform single shot spin readout and measure a spin relaxation time of T1 = 170 ms at a magnetic field of B = 1 T. We
also measure the capacitive coupling of two adjacent double quantum dots to be 200 eV, suggesting that 50 GHz two-qubit gates may be possible. *D. M.
Zajac et al., Phys. Rev. Appl. (in press).
1 Research sponsored by ARO Grant No. W911NF-15-1-0149
12:39PM B46.00006 Single spin relaxation measurements in Si/SiGe quantum dots1 , T. M. HAZARD,
D. M. ZAJAC, X. MI, J. R. PETTA, Department of Physics, Princeton University Spin qubits fabricated in silicon hold great promise for quantum computing
due to their long relaxation and coherence times. We measure the spin relaxation time, T1 , as a function of in-plane magnetic field, B, in undoped accumulation-
mode Si/SiGe quantum dots. Using single shot measurements2 , we measure T1 = 170 ms at B = 1 T. In the limit where the Zeeman energy is much greater
than the valley splitting, Ez Ev , we find that T1 scales as B 3 . Using a large linear array of dots3 , we are able to measure differences in the relaxation rates
for adjacent dots in the same device and find a similar power law scaling in 4 dots. By changing the size of the dots, we find no substantial difference in the
relaxation rate when the orbital energy of the dot is changed by an order of magnitude. Spin relaxation hot spots4 are observed at small magnetic fields in 2 of
the 4 measured dots, giving further evidence that the valley splitting is small in these devices.
1 Research sponsored by ARO Grant No. W911NF-15-1-0149 and the National Science Foundation (DMR-1409556 and DMR-1420541).
2 J.M. Elzerman et al., Nature, 435, 431 (2004).
3 D. M. Zajac et al., Phys. Rev. Appl. (in press).
4 C. H. Yang et al., Nat. Comm., 4, 2069 (2013).
12:51PM B46.00007 Strong coupling of a single electron in silicon to a microwave photon1 , XIAO
MI, JEFFREY CADY, DAVID ZAJAC, JASON PETTA, Princeton University We demonstrate a hybrid circuit quantum electrodynamics (cQED) architecture
in which a single electron in a Si/SiGe double quantum dot is dipole-coupled to the electric field of microwave photons in a superconducting cavity. Vacuum Rabi
splitting is observed in the cavity transmission when the transition energy of the single-electron charge qubit matches that of a cavity photon, demonstrating
that our device is in the strong coupling regime. The achievement of strong coupling is largely facilitated by an exceptionally low charge decoherence rate of
5 MHz and paves the way toward a wide range of cQED experiments with quantum dots, such as non-local qubit interactions 2 , strong spin-cavity coupling 3
and single photon generation 4 .
1 Research sponsored by ARO grant No. W911NF-15-1-0149, the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4535,
and the NSF (DMR-1409556 and DMR-1420541).
2 J. Majer et al., Nature 449, 443 (2007).
3 J. J. Viennot et al., Science 349, 408 (2015).
4 A. A. Houck et al., Nature 449, 328 (2007).
1:03PM B46.00008 Characterization of enhancement-mode two-channel triple quantum dot

device fabricated from an undoped Si/Si0.8 Ge0.2 quantum well hetero-structure. , SERGEI STUDENIKIN,
D. G. AUSTING, National Research Council of Canada, T. M. LU, E. R. LUHMAN, D. BETHKE, M. C. WANKE, M. P. LILLY, M. S. CARROLL, Sandia
National Laboratories, USA, A. S. SACHRAJDA, National Research Council of Canada Recently, single- and double-dot characteristics of an enhancement-
mode quantum dot device fabricated from an undoped Si/Si0.8 Ge0.2 hetero-structure were reported in [1]. As compared to Si/SiGe hetero-structures with a Ge
concentration of 30% typically encountered, a 20% Ge concentration offers high electron mobility, and the fabrication process flow is simplified to incorporate
a single accumulation metal-gate layer. We report a number of new results for the device which consists of two channels (upper and lower) formed with two
separate accumulation gates. With other gates, a double-dot (in upper channel) and single-dot (in lower channel) can be formed under the accumulation gates
energized positively. We demonstrate charge sensing of the upper double-dot with the lower single-dot. We also discuss the formation of a triple-dot formed
by coupling the single-dot in the lower channel when made non-conducting to the double-dot in the upper conducting channel. We will discuss technological
issues, and describe an intriguing and reproducible phenomenon in the quantum dot behavior that occurs at a temperature 1 K during the 3 He cryostat refresh
cycle. [1] T. M. Lu et al., Appl. Phys. Lett. 109, 093102 (2016).
1:15PM B46.00009 Spin-orbit and hyperfine interaction mediated spin relaxation in a single
electron GaAs quantum dot , LIUQI YU, L. C. CAMENZIND, D. M. ZUMBUEHL, Department of Physics, University of Basel, Switzerland,
P. STANO, Center for Emergent Matter Science, RIKEN, Japan, J. ZIMMERMAN, A. C. GOSSARD, Materials Department, University of California, Santa
Barbara, USA Understanding and controlling spin relaxation is of great importance for spin qubit. The spin-orbit interaction (SOI) and hyperfine interaction
are two most important ones that can couple the electron spin states to its orbital states so that spins can relax. In a magnetic field, it has been shown that
spin relaxation is primarily caused by spin-phonon coupling mediated by SOI [1, 2]. Here we present measurements of the spin relaxation rate in a gate defined
single-electron GaAs quantum dot. The spin relaxation rate W is measured in a magnetic field up to 14 T in the plane of the 2D electron gas. The shape of
the quantum dot can be well controlled. Due to the interplay of Rashba and Dresselhaus SOIs, W shows strong anisotropy with varying directions of applied
in-plane magnetic fields. Along crystal axis [1-10] where the overall SOI coupling is weak, spin relaxation time T1 of more than 30 s has been obtained at a
magnetic field of 0.6 T. However, this long T1 time is still much shorter than the expected value within the scope of SOI mediated spin relaxation. Given the
field dependence of W, particularly in low field regime, the shorter T1 times are attributed to the hyperfine interaction mediated spin relaxation via phonons [3],
which is observed for the first time. [1] S. Amasha et al., PRL. 100, 046803 (2008). [2] V. N. Golovach et al., PRL 93, 016601 (2004). [3] S. Erlingsson et al.,
PRB. 66, 155327 (2002).
1:27PM B46.00010 Negative spin exchange in a multielectron GaAs quantum dot1 , FERDINAND
KUEMMETH, F. MARTINS, F. K. MALINOWSKI, P. D. NISSEN, C. M. MARCUS, Center for Quantum Devices, Niels Bohr Institute, University of Copenhagen,
Denmark., G. C. GARDNER, S. FALLAHI, M. J. MANFRA, Department of Physics and Astronomy, Birck Nanotechnology Center, and Station Q Purdue, Purdue
University, USA, T. SMITH, A. C. DOHERTY, S. D. BARTLETT, Centre for Engineered Quantum Systems, School of Physics, The University of Sydney,
Australia We use a singlet-triplet qubit implemented in a GaAs double dot to probe the exchange interaction between one of its dots and a nearby multielectron
dot. By applying fast gate voltage pulses, we first initialize the double dot in the singlet state, then allow tunneling between one of its dots and the multielectron
dot for a short time, followed by singlet-triplet readout of the double dot. We find that the spin-exchange energy can have opposite sign compared to exchange
between singly-occupied dots. This behavior occurs already at zero magnetic field and is not affected by in-plane magnetic fields. The exchange profile can,
however, be changed by applying out-of-plane magnetic fields or by changing the occupancy of the multielectron dot. By coupling a second singlet-triplet qubit
to the multielectron dot, we can map out different configurations that are relevant for non-nearest-neighbor coupling of semiconducting spin qubits.
1 Support through LPS-MPO-CMTC, Army Research Office, the Danish National Research Foundation, and the Danish Innovation Fund is acknowledged.
1:39PM B46.00011 Exchange interaction between distant spins mediated by a multielectron

quantum dot1 , F. K. MALINOWSKI, F. MARTINS, P. D. NISSEN, C. M. MARCUS, F. KUEMMETH, Center for Quantum Devices, Niels Bohr
Institute, University of Copenhagen, Denmark, G. C. GARDNER, S. FALLAHI, M. J. MANFRA, Department of Physics and Astronomy, Birck Nanotechnology
Center, and Station Q Purdue, Purdue University, USA, T. SMITH, A. C. DOHERTY, S. D. BARTLETT, Centre for Engineered Quantum Systems, School of
Physics, The University of Sydney, Australia We demonstrate coherent exchange interactions between two separated electron spins in a GaAs heterostructure,
mediated by a central multielectron quantum dot. We observe three different regimes of spin exchange. First, long-range superexchange, mediated my virtual
occupations of the multielectron dot. Second, direct exchange, induced by moving one of the electrons onto the multielectron dot. Finally, on-site exchange,
with both electrons transferred to the multielectron dot. Using independent readout of both spins, we further show that this interaction mechanism can be used
for a fast and high-fidelity square-root-SWAP entangling gate for single electronic spins.
1 Support through LPS-MPO-CMTC, Army Research Office, the Danish National Research Foundation, and the Danish Innovation Fund is acknowledged.
1:51PM B46.00012 Towards Jellybean-Coupled Spin Qubits , SEBASTIAN PAUKA1 , XANTHE CROOT2 , DAVID
REILLY3 , The University of Sydney, JOHN WATSON4 , MICHAEL MANFRA5 , Purdue University Semiconductor-based spin qubits are interesting platforms
for investigating the scalability of elementary quantum computers. Here, we present results taken on a GaAs five-quantum dot device in which an intermediary,
multi-electron jellybean dot is used as a coherent, exchange-based spin coupler. Our geometry, together with the use of positively biased accumulation gates,
allows for the routine loading and charge sensing of all dots in the 5-dot array. Control of the jellybean dot and capacitive coupling of two singlet-triplet qubits
is demonstrated.
1 ARC Centre of Excellence for Engineered Quantum Systems, Microsoft Station Q Sydney, The University of Sydney
4 Department of Physics and Astronomy, Birck Nanotechnology Center, School of Materials Engineering and School of Electrical and Computer Engi-
neering, Purdue University
5 Department of Physics and Astronomy, Birck Nanotechnology Center, School of Materials Engineering and School of Electrical and Computer Engi-
neering, Microsoft Station Q Purdue, Purdue University
2:03PM B46.00013 A split accumulation gate architecture for silicon MOS quantum dots , SOPHIE
ROCHETTE, Institut quantique, Universite de Sherbrooke, MARTIN RUDOLPH, Sandia National Laboratories, ANNE-MARIE ROY, Universite de Sherbrooke,
MATTHEW CURRY, University of New-Mexico, Sandia National Laboratories, GREGORY TEN EYCK, JASON DOMINGUEZ, RONALD MANGINELL,
TAMMY PLUYM, JOHN KING GAMBLE, MICHAEL LILLY, Sandia National Laboratories, CHLOE BUREAU-OXTON, Institut quantique, Universite de
Sherbrooke, Sandia National Laboratories, MALCOLM S. CARROLL, Sandia National Laboratories, MICHEL PIORO-LADRIERE, Institut quantique, Universite
de Sherbrooke, QISP CIFAR We investigate tunnel barrier modulation without barrier electrodes in a split accumulation gate architecture for silicon metal-
oxide-semiconductor quantum dots (QD). The layout consists of two independent accumulation gates, one gate forming a reservoir and the other the QD. The
devices are fabricated with a foundry-compatible, etched, poly-silicon gate stack. We demonstrate 4 orders of magnitude of tunnel-rate control between the QD
and the reservoir by modulating the reservoir gate voltage. Last electron charging energies of app. 10 meV and tuning of the ST splitting in the range 100-200
ueV are observed in two different split gate layouts and labs. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of
Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-program laboratory operated
by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy under Contract No. DE-AC04-94AL85000.

Session B47 GMAG DMP FIAP: Antiferromagnetic Heterostructures and Magnon Drag 394 -
Benjamin Jungfleisch, Argonne National Laboratory
11:15AM B47.00001 Magnon contributions to thermal conductivity and thermopower in a

metallic thin film1 , DEVIN WESENBERG, Univ of Denver, ERIC EDWARDS, JUSTIN SHAW, National Institute of Standards and Technology,
BARRY ZINK, Univ of Denver Recent theoretical and experimental work has renewed interest in the role of magnons in the transport and thermoelectric
properties of metallic ferromagnets. Magnon Drag is one consequence of the electron-magnon interaction whereby the spin excitations in a magnetic material
transfer momentum to the electron system and increase the thermopower. Recent theoretical approaches clarify that magnon drag understandably depends
on the Gilbert damping, , present in a given material. [1] The simplest theory predicts a magnon drag thermopower Smd that is maximized by reduction of
. Here we show that a low-damping metal, such as the Co25 Fe75 alloy thin film [2] that has intrinsic Gilbert damping approaching the 104 level typically
seen only in ferromagnetic insulators, has thermal conductivity that deviates strongly from typical metal films, with a significant peak in thermal conductivity at
225K. This material also has a large deviation from the expected Seebeck coefficient estimated from the alloys composition and density of states. These results
suggest a large contribution from a magnon or spin effect due to the intrinsic low damping of magnetization dynamics in the metal. [1] S. J. Watzman, et al.
Magnon-drag thermopower and Nernst coefficient in Fe, Co, and Ni. PRB 94, 144407 (2016). [2] M. A. W. Schoen, et al. Ultra-low magnetic damping of
a metallic ferromagnet. Nature Physics 12, 839 (2016).
1 DMR-1410247
11:27AM B47.00002 Spin Seebeck effect in bulk composite materials1 , STEPHEN BOONA, The Ohio State
University, KOEN VANDAELE, Ghent University, ISABEL BOONA, DAVID MCCOMB, JOSEPH HEREMANS, The Ohio State University To date, the
spin Seebeck effect (SSE) has been studied almost exclusively in heterostructures comprised of ferromagnetic insulators capped with metallic thin films, with
each component carefully crafted to ensure mutual orthogonality of the relevant interfaces, fields, and fluxes. If the ferromagnetic material is conducting,
then the anomalous Nernst effect (ANE) is also present, and the two effects combine to enhance the total transverse thermopower. This talk will present the
first demonstration of this exact same phenomenon in bulk materials wherein metallic nanoparticles (Pt or Au) are randomly embedded within a conducting
ferromagnet (Ni or MnBi) [1]. These composites allow electrical current to be extracted through their entire volume and thus have lower impedance than thin
films, and their forgiving morphology means they can be produced using low cost and scalable techniques. Together, these factors make bulk composites a viable
pathway for applying SSE toward thermal energy conversion in devices capable of producing power at the W to kW level. After providing proof-of-concept for
SSE in bulk materials, the talk will conclude with an update on recent progress and a discussion of how the effect may be further enhanced. [1] Boona, et al.,
Nature Commun. [in press] (2016), arXiv:1604.05626
1 This work is supported by the U. S. National Science Foundation MRSEC program under grant No.DMR1420451 and by the U. S. Army Research
Office MURI program under grant No. W911NF-14-1-0016.
11:39AM B47.00003 Thermopower and Anomalous Nernst coefficients of binary ferromagnetic
alloys Fe1x Cox and Ni1x Crx 1 , YUANHUA ZHENG, MICHAEL ADAMS, NICOLAS ANTOLIN, WOLFGANG WINDL, JOSEPH HEREMANS,
Ohio State Univ - Columbus We report the results of magnon-drag thermopower in binary alloys Fe1x Cox and Ni1x Crx . Fe-Co and Ni-Cr alloys are
ferromagnets in which magnons are involved in the transport of electrons and induce an additional thermopower by drag effects. The drag effect increases
the thermopower by an order of magnitude. A recently developed theory (1) predicts that magnon drag thermopower of elemental 3-d metals is inversely
proportional to the number of s and p electrons while the sign is determined by the sign of the effective mass of majority carriers. Combining this theory with
our orbitally-resolved band structure calculation of the DOS of the alloys, we predict a change of sign of the thermopower of the Fe-Co alloys with x, and the
magnitude of their thermopower. We synthesize the alloys and measure the temperature dependence of their resistivity, thermopower and Nernst coefficients
from 77 to 1000 K. We find that magnon-drag contributes greatly to the thermopower and the predictions about sign are verified experimentally. We further
extend our research to Ni1x Crx alloys. Thermoelectric metals require different device design than conventional materials. Here we propose a thermoelectric
combustion chamber. (1) S. J. Watzman, et al. PRB (2016).
1 ARO MURI grant number W911NF-14-1-0016
11:51AM B47.00004 Novel contributions to the magnon drag thermopower in metal spintronics
, BENEDETTA FLEBUS, Utrecht University Metallic ferromagnets subjected to a temperature gradient exhibit a magnonic drag of the electric current,
which has been recently shown to dominate the thermopower of elemental iron and copper over a broad range of temperatures. We address this problem by
solving a stochastic Landau-Lifshitz equation to calculate the magnon-drag thermopower. The long-wavelength magnetic dynamics result in two contributions
to the electromotive force acting on electrons: (1) An adiabatic Berry-phase force related to the solid angle subtended by the magnetic precession and (2) a
dissipative correction thereof, which is rooted microscopically in the spin-dephasing scattering. The first contribution results in a net force pushing the electrons
towards the hot side, while the second contribution drags electrons towards the cold side, i.e., in the direction of the magnonic drift. The ratio between the two
forces is proportional to the ratio between the Gilbert damping coefficient and the coefficient parametrizing the dissipative contribution to the electromotive
force.
12:27PM B47.00005 Spin-configurations in thermoelectric MnCoGe materials1 , KONSTANZE HAHN,

ALAIN PORTAVOCE, SYLVAIN BERTAINA, AHMED CHARAI, Aix-Marseille Universit In the last decades, research for improved thermoelectric materials
focused on the introduction of nanostructures. However, only modest enhancement of the thermoelectric efficiency could be achieved. For improved ther-
moelectric performance another approach is required. In this respect, temperature driven spin transport in magnetic materials offers great potential. The
ternary Mn-Co-Ge, for example, shows interesting magnetocaloric and thermoelectric properties. Magnetic properties of ferromagnetic Cox Mny Ge1xy thin
films, for example, have been shown experimentally to vary with composition x and y, suggesting a possible tuning of the Cox Mny Ge1xy properties to meet
applications requirements. In this study, structural and magnetic transitions in MnGe-based materials with varying composition have been investigated using ab
initio calculations. In particular, the effect of chemical composition on the stability of the hexagonal Ni2 In-type and the orthorhombic TiNiSi-type structure has
been examined focusing on their magnetic configurations. It has been found that compressive strain promotes the formation of the Ni2 In-type structure which
can be advantageous for the magnetostructural transition in thermomagnetic devices. The spin-Seebeck coefficient has been estimated for several magnetic
configurations of such materials based on the Boltzmann transport.
1 This work is financed by the A*MIDEX foundation
12:39PM B47.00006 Manipulations of inverse spin Hall effect in a FM/Pt/FM trilayer struc-
ture via RKKY interlayer interaction1 , HAOLIANG LIU, DALI SUN, CHUANG ZHANG, MATTHEW GROESBECK, RYAN MCLAUGH-
LIN, VALY VARDENY, Department of Physics and Astronomy, University of Utah We studied the inverse spin Hall effect (ISHE), ferromagnetic resonance
and MOKE response in FM/NM/FM trilayer (NiFe/Pt/Co) as a function of the Pt layer thickness, d. We found evidence that non-local magnon drag influences
the ISHE response in the Pt layer via the RKKY interaction, where the exchange coupling constant oscillates between parallel and antiparallel FM magnetization
configuration as a function of d. In particular the ISHE response in the parallel FM configuration was found to be four times larger than that in the conventional
Co/Pt or NiFe/Pt bilayer structures.
1 Work supported by the MURI-AFOSR grant FA9550-14-1-0037, and the MRSEC facility center supported by NSF-MRSEC grant DMR-1121252.
12:51PM B47.00007 Spin transport in antiferromagnetic heterostructures1 , KAI CHEN, Univ of Arizona
Recently, it has been demonstrated that antiferromagnetic (AF) insulators are capable of conducting spin current injected by spin pumping and spin Seebeck
effect from an adjacent ferromagnetic layer [1]. More importantly, the insertion of thin NiO film between YIG and Pt layer enhances the spin pumping/Seebeck
current in the Pt layer. Motivated by such findings, we proposed a theoretical model where the spin current in antiferromagnetic insulators is carried by incoherent
thermal magnons. In equilibrium, spin up and spin down magnons in AF materials are equally occupied. While non-equilibrium spin accumulation can be built up
when AF magnons from one branch are selectively excited by spin accumulation from an adjacent layer. Then a spin current traverses the AFI layer via magnon
spin diffusion. Utilizing spin convertance at interfaces and spin diffusion in each layer, we calculate spin Seebeck current across various layered structures at
different temperatures. We find the presence of a NiO film blocks the spin current at low temperature while enhances the spin current at high temperature. The
enhancement factor reaches maximum value near the magnetic transition temperature of NiO. The calculated temperature dependence quantitatively agrees
with experiments [2]. In contrary, other models in which the spin current is carried by coherent magnons or spin supercurrent predict temperature insensitive
spin conductivity of an AF insulator. Furthermore, we investigate the interplay between AF order dynamics and the magnon excitations based on the conversion
between incoherent and coherent AF magnons. I am grateful for W. Lin and C.-L. Chien from Johns Hopkins University for their contributions to this work. [1]
H. Wang et al., Phys. Rev. Lett. 113,097202 (2014); W. Lin et al., Phys. Rev. Lett. 116, 186601 (2016). [2] K. Chen et al., Phys. Rev. B 94, 054413 (2016).
1 My work was supported by National Science Foundation under grant No. ECCS-1404542.
1:27PM B47.00008 Spin transport through native nickel and nickel-iron oxides1 , BARRY ZINK, Univ
of Denver, MICHAEL MANNO, University of Minnesota, CEMS, OBRIEN LIAM, Cambridge University, JOHANNES LOTZE, MATHIAS WEILER, Walther-
Meissner Institute, DEVIN WESENBERG, University of Denver, SEBASTIAN GOENNENWEIN, Technical University Dresden, MELISSA JOHNSON, University
of Minnesota, CEMS, ALEX HOJEM, University of Denver, CHRIS LEIGHTON, University of Minnesota, CEMS Recent reports from our group and others
have shown that spin transport is possible through a much wider range of materials than previously thought. These include studies of spin transport, and
possible enhancement of spin flow, through very thin nickel oxide and other nominally antiferromagnetic layers inserted between ferromagnets and Pt layers. In
this talk we present results of spin transport experiments showing that while the presence of a nonmagnetic oxide at the interface suppresses spin transport from
the ferromagnet to the nonmagnetic metal, a thin magnetic oxide (here the native oxide formed on both Py and Ni) enhances the product of the spin-mixing
conductance and the spin Hall angle.[1] We also observe clear evidence of an out-of-plane component of magnetic anisotropy in Ni/Pt samples that is enhanced
in the presence of the native oxide, resulting in perpendicular exchange bias. The results clarify that spin transport occurs in the oxide despite the lack of long
range order at the temperature of the measurements.[1] B. L. Zink et al, PRB v. 93 184401 (2016)
1 We acknowledge NSF support (DU: DMR-1410247 EECS-1610904, UofM :DMR- 1507048 and the MRSEC DMR-1420013).
1:39PM B47.00009 Thermal spin current generation and spin transport in Pt/magnetic-
insulator/Py heterostructures , CHING-TZU CHEN, IBM TJ Watson Research Center, CHRISTOPHER SAFRANSKI, ILYA KRIVOROTOV,
UC Irvine, JONATHAN SUN, IBM TJ Watson Research Center Magnetic insulators can transmit spin current via magnon propagation while blocking charge
current. Furthermore, under Joule heating, magnon flow as a result of the spin Seeback effect can generate additional spin current. Incorporating magnetic
insulators in a spin-orbit torque magnetoresistive memory device can potentially yield high switching efficiencies. Here we report the DC magneto-transport
studies of these two effects in Pt/magnetic-insulator/Py heterostructures, using ferrimagnetic CoFexOy (CFO) and antiferromagnet NiO as the model magnetic
insulators. We observe the presence and absence of the inverse spin-Hall signals from the thermal spin current in Pt/CFO/Py and Pt/NiO/Py structures. These
results are consistent with our spin-torque FMR linewidths in comparison. We will also report investigations into the magnetic field-angle dependence of these
observations.
1:51PM B47.00010 Spin-Mechanical Inertia in Antiferromagnet1 , RAN CHENG, XIAOCHUAN WU, DI XIAO,
Carnegie Mellon University Interplay between spin dynamics and mechanical motions is responsible for numerous striking phenomena, which has shaped a
rapidly expanding field known as spin-mechanics. The guiding principle of this field has been the conservation of angular momentum that involves both quantum
spins and classical mechanical rotations. However, in an antiferromagnet, the macroscopic magnetization vanishes while the order parameter (Neel order)
does not carry an angular momentum. It is therefore not clear whether the order parameter dynamics has any mechanical consequence as its ferromagnetic
counterparts. Here we demonstrate that the Neel order dynamics affects the mechanical motion of a rigid body by modifying its inertia tensor in the presence of
strong magnetocrystalline anisotropy. This effect depends on temperature when magnon excitations are considered. Such a spin-mechanical inertia can produce
measurable consequences at nanometer scales. Our discovery establishes spin-mechanical inertia as an essential ingredient to properly describe spin-mechanical
effects in AFs, which supplements the known governing physics from angular momentum conservation.
1 This work was supported by the DOE, Basic Energy Sciences, Grant No. DE-SC0012509. D.X. also acknowledges support from a Research Corporation
for Science Advancement Cottrell Scholar Award.
2:03PM B47.00011 Magnon mediated anomalous responses of magnetic systems , VLADIMIR ZYUZIN,
Texas AM University , ALEXEY KOVALEV, University of Nebraska - Lincoln In this talk various anomalous transport properties of ordered insulating
magnets will be covered. We will first focus on magnon spin Nernst effects in ferromagnet and antiferromagnet systems. Second, magnetization dynamics
driven magnon spin Hall and thermal Hall effects will be discussed. In both cases the effects are driven by non-trivial topology of magnon energy bands and
Dzyaloshinskii-Moriya interaction. To demonstrate the effects we will use honeycomb lattice magnetic system, and a toy model of Weyl magnons based on a
system of stacked honeycomb magnets.

Session B48 GMAG DMP: Frustrated Magnetism: Spinels, Pyrochlores, and Frustrated 3D
Magnets I 395 - Martin Mourigal, Georgia Tech
11:15AM B48.00001 Frustrated magnetism and magnetic reversal in inverse spinel Co2 VO4 1
, PINAKI DAS, Y. YIU, N. ANDERSON, Y. LIU, D. VAKNIN, Ames Laboratory, Iowa State University, IA, USA, C. M. NAVEEN KUMAR, Laboratoire
National des Champs Magnetiques Intenses, France Vanadium oxide spinels with formula AV2 O4 (A = Co, Fe, Mn, etc.) have attracted much interest
due to their intriguing physical properties but little attention has been paid to inverse vanadium oxide spinels of the form, A2 VO4 (A = Co or Fe). Here
we report magnetization, X-ray and neutron diffraction, and XMCD measurements on high quality polycrystalline Co2 VO4 sample that has been known as a
magnetization-reversal system. Magnetic susceptibility measurements show a magnetic transition at TN = 165 K, with features that dramatically change below
100 K as external field (H) is increased. Interestingly, for H 0.25 T and T < 75 K, magnetization reversal is observed in field-cooled measurements which
is also confirmed by the XMCD measurements that reveal a spin-flop of the B-site Co and V L-edges. X-ray and neutron diffraction measurements confirm its
F d3m symmetry, which remains unchanged from 300 to 2 K and indicate a single magnetic transition at TN = 165 K. Analysis of the detailed neutron powder
diffraction measurements of the magnetic structure will also be shown.
1 Work at Ames Laboratory was supported by the DOE, BES, Division of Materials Sciences & Engineering, under Contract No. DEAC02-07CH11358.
This research used resources at Argonne National Laboratory and Oak Ridge National Laboratory.
11:27AM B48.00002 Glassy spin density wave states and frustrated Kondo chains on the
pyrochlore lattice , JING LUO, GIA-WEI CHERN, University of Virginia We investigate the spin density wave (SDW) states in frustrated
pyrochlore lattice with degenerate orbitals. The directional nature of t2g orbitals leads to a highly anisotropic electron conduction. In the leading order
approximation, the pyrochlore magnet can be viewed as a cross-linking network of Kondo or double-exchange chains. In contrast to models based on Mott
insulators, this itinerant magnetism approach provides a natural explanation for several spin and orbital superstructures observed in pyrochlore lattice. Here
we show that a novel commensurate multiple-q SDW order characterized by Bragg peaks at h 31 , 13 , 1i wavevectors is stabilized at low temperatures when the
t2g band is 1/3 or 2/3 filled. Interestingly, the SDW phase exhibits a large number of quasi-degenerate meta-stable states. Through extensive Monte Carlo
simulations, we provide strong evidence for the glassy nature of this SDW state. Finally, our results successfully describes the recent experimental observations
on spinel GeFe2 O4 . 1
1 T. Zhou et al. APS March Meeting 2016, Abstract K5.00009
11:39AM B48.00003 Magnetic Properties of A-site Antiferromagnetic Spinels CoRh2 O4 and

CuRh2 O4 , LUWEI GE, School of Physics, Georgia Tech, JOSHUA FLYNN, Department of Chemistry, Oregon State University, JOSEPH PADDISON,
School of Physics, Georgia Tech, MATTHEW STONE, STUART CALDER, Quantum Condensed Matter Division, Oak Ridge National Laboratory, ARTHUR
RAMIREZ, Department of Physics, UC Santa Cruz, MAS SUBRAMANIAN, Department of Chemistry, Oregon State University, MARTIN MOURIGAL, School
of Physics, Georgia Tech We characterize the magnetic properties of the A-site spinels CoRh2 O4 and CuRh2 O4 by means of thermodynamic and neutron
scattering measurments and perform group theory analysis, Rietveld refinement, mean-field theory, and spin wave theory calculations to analyze our results. Our
investigation reveals that CoRh2 O4 is a canonical S = 3/2 diamond-lattice Heisenberg antiferromagnet with a nearest neighbor exchange J = 0.63 meV and a
Neel temperature of 25 K. In CuRh2 O4 , the distorted diamond lattice leads to the development of an incommensurate helical order at 24 K. Strong reduction
of the ordered moment is observed for the S = 1/2 spins and reproduced by 1/S corrections to spin-wave theory.
11:51AM B48.00004 Anisotropic exchange in ytterbium spinels , JEFFREY RAU, MICHEL GINGRAS, University
of Waterloo Recently, the possibility that competing strongly anisotropic exchange interactions may stabilize a range of unusual phenomena has attracted
much interest. Examples include spin-orbit Mott insulators which may realize variants of Kitaevs honeycomb model and quantum rare-earth pyrochlores which
host order-by-disorder physics, strong multi-phase competition, and could potentially harbour a quantum spin ice ground state. In this talk, we consider exchange
interactions in ytterbium pyrochlore spinels. These compounds have the same edge-sharing octahedra found in the Kitaev materials, but with the atomic physics
and frustrated lattice of the rare-earth pyrochlores. We argue that the exchange in these compounds can be understood within the simple charging approximation.
We then validate this framework on the well-characterized breathing pyrochlore Ba3 Yb2 Zn5 O11 , finding good agreement with the experimentally determined
parameters. Turning to the Yb-based spinels, we find that the landscape of exchange parameters contains only two clear limits: a Heisenberg antiferromagnet
and a ferromagnetic Kitaev exchange interaction. We further discuss the effect of relaxing the assumption of a perfect 90 degree bond angle and comment on
applications to known Yb-based spinels.
12:03PM B48.00005 Absence of nematic ordering transition in a diamond lattice: Application

to FeSc2S41 , CHANDAN SETTY, ZHIDONG LEONG, SHUYI ZHANG, PHILIP PHILLIPS, University of Illinois at Urbana Champaign, UIUC TEAM
Recent neutron scattering observations by Plumb et al [1] reveal that the ground state of FeSc2S4 is magnetic with two distinct Fe environments, instead
of a quantum spin liquid as had been previously thought. Starting with the relevant O(N)-symmetric vector model of FeSc2S4, we study how the discrete
(Z2) and continuous rotational symmetries are successively broken, yielding nematic and ordered phases. At high temperatures, we find that the nematic order
parameter falls as T{-\gamma}(\gamma>0), and therefore, FeSc2S4 is highly susceptible to the breaking of Ising symmetries, and explains the two distinct Fe
environments that is present even at high temperatures, as seen by Mossbauer and far infrared optical spectroscopy. [1] K. Plumb, J. Morey, J. Rodriguez-Rivera,
H. Wu, A. Podlesnyak, T. McQueen, and C. Broholm, arXiv preprint arXiv:1603.08033 (2016)
1 Center for Emergent Superconductivity, a DOE Energy Frontier Research Center, Grant No. DE- AC0298CH1088
12:15PM B48.00006 S = 1 on a Diamond Lattice in NiRh2O41 , JUAN CHAMORRO, TYREL MCQUEEN, Johns
Hopkins University An S = 1 system has the potential of rich physics, and has been the subject of intense theoretical work. Extensive work has been done
on one-dimensional and two-dimensional S = 1 systems, yet three dimensional systems remain elusive. Experimental realizations of three-dimensional S = 1,
however, are limited, and no system to date has been found to genuinely harbor this. Recent theoretical work suggests that S = 1 on a diamond lattice would
enable a novel topological paramagnet state, generated by fluctuating Haldane chains within the structure, with topologically protected end states. Here we
present data on NiRh2O4, a tetragonal spinel that has a structural phase transition from cubic to tetragonal at T = 380 K. High resolution XRD shows it
to have a tetragonally distorted spinel structure, with Ni2+ (d8, S = 1) on the tetrahedral, diamond sublattice site. Magnetic susceptibility and specific heat
measurements show that it does not order magnetically down to T = 0.1 K. Nearest neighbor interactions remain the same despite the cubic to tetragonal phase
transition. Comparison to theoretical models indicate that this system might fulfill the requirements necessary to have both highly entangled and topological
behaviors.
1 IQMIs Funded by US Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences and Engineering, under Grant No.
DE-FG02-08ER46544.
12:27PM B48.00007 High-pressure synthesis and characterizations of the R2Pt2O7

pyrochlores.1 , YUNQI CAI, QI CUI, JINGUANG CHENG, Chinese academy of science, ZHILING DUN, HAIDONG ZHOU, University of Tennessee,
Knoxville, JIE MA, C. DELA CRUZ, JIAQIANG YAN, Oak Ridge National Laboratory, XIANG LI, JIANSHI ZHOU, University of Texas at Austin Pyrochlore
R2B2O7 where R3+ stands for rear-earth ion and B4+ for a nonmagnetic cation such as Sn4+or Ti4+consist of an important family of geometrically frustrated
magnets, which have been the focus of extensive investigations over last decades. To further enlarge the R2B2O7, we have chosen to stabilize the Pt-based
cubic pyrochlores under HPHT conditions for two reasons: (1) Pt4+ is in a low-spin state which ionic radius is located in between Ti4+ (0.605 ) and Sn4+
(0.69), and (2) Pt4+ has a spatially much more extended 5d orbitals and thus enhanced Pt 5d-O 2p hybridizations that might modify the local anisotropic
exchange interactions. Such an effect has never been taken into account in the previous studies. In this work, we will present the detailed characterizations on
the pyrochlores R2Pt2O7 obtained under HPHT conditions.
1 This
work is supported by the National Science Foundation of China (Grant Nos.11304371, 11574377), part of the work was supported by the CEM,
and NSF MRSEC, under grant DMR-1420451, and Grant No. NSF-DMR-1350002
12:39PM B48.00008 High temperature thermal conductivity in complex magnets , LUCILE SAVARY,
Massachusetts Institute of Technology, LEON BALENTS, Kavli Institute for Theoretical Physics, University of California, Santa Barbara We study all
components of the thermal conductivity tensor of complex magnets at high temperatures, focusing on the roles of dimensionality, anisotropic exchange, and
applied fields. We formulate things particularly for lattices of corner-sharing simplexes and discuss applications to recent experiments in frustrated magnets.
12:51PM B48.00009 Effect of site disorder on the ground state of a frustrated spin dimer
quantum magnet1 , ALEXANDER HRISTOV, MAXWELL SHAPIRO, Stanford University, MINSEONG LEE, LINSEY RODENBACH, EUN SANG
CHOI, JU-HYUN PARK, NHMFL, Florida State University, TIM MUNSIE, GRAEME LUKE, McMaster University, IAN FISHER, Stanford University
Ba3 Mn2 O8 is a geometrically frustrated spin dimer quantum magnet. Pairs of Mn 5+ (S = 1) ions are strongly coupled via antiferromagnetic exchange to
yield a singlet ground state, with excited triplet and quintuplet states. Isovalent substitution of V5+ (S = 0) for Mn breaks dimers, resulting in unpaired S = 1
spins, the ground state of which is investigated here for compositions spanning the range 0 x 1 of Ba3 (Mn1x Vx )2 O8 . From a theoretical perspective,
for dimers occupying an unfrustrated bipartite lattice, such site disorder is anticipated to yield long range magnetism for unpaired Mn spins both in the dilute
limit where x is small, a phenomena known as order-by-disorder, and in the proximity of x = 1/2 where the system is maximally disordered and close to a
percolation threshold. In this frustrated system, however, our experiments find evidence of spin freezing for six compositions 0.05 x 0.85. In this regime,
we find entropy removed at an energy scale independent of the freezing temperature. We discuss the possibility of a spin-glass to random singlet transition for
critical compositions in the two dilute limits x 0 and x 1.
1 NSF DMR-Award 1205165

1:03PM B48.00010 Investigation of the anomalous Hall effect in non-collinear and non-coplanar
magnets , NAKHEON SUNG, F RONNING, J. D. THOMPSON, E. D. BAUER, Los Alamos National Laboratory Magnetic frustration causes non-
collinear and non-coplanar spin structures including complicated helical and conical magnetic states. Interestingly, these magnets had been found to have a
drastic effect on the conductivity of a material and may also lead to exotic states of matter, such as skyrmions in FeGe [1], and superconductivity in CrAs
[2]. Because conduction electrons are affected by a fictitious magnetic field of astronomical strength in the topological spin structure of these magnets, which
gives rise to a large anomalous Hall effect (AHE). The AHE in zero applied magnetic field was realized experimentally in spin liquid system Pr2Ir2O7 [3] and
the antiferromagnet Mn3Sn [4]. However, the relationship between crystal structure and the magnetic states, or how structure influences the strength of the
coupling of the magnetic moments to the conduction electrons, is not well understood yet. Here, we report measurements of the AHE in various non-collinear
and non-coplanar magnets. [1] Nature Materials 10, 106109 (2011) X. Z. Yu et al. [2] Nature Communications 5, 5508 (2014) Wei Wu et al. [3] Nature 463,
210 (2010) Y. Machida et al. [4] Nature 527, 212 (2015) S. Nakatsuji et al.
1:15PM B48.00011 Structural and magnetic properties of the 5d2 double perovskites Sr2 BReO6
(B = Y, In) , A.A. ACZEL, Z. ZHAO, Oak Ridge National Laboratory, D.T. ADROJA, Rutherford Appleton Laboratory, S. CALDER, Oak Ridge National
Laboratory, P.J. BAKER, Rutherford Appleton Laboratory, J.-Q. YAN, Oak Ridge National Laboratory We have performed magnetic susceptibility, heat
capacity, neutron powder diffraction, and muon spin relaxation experiments to investigate the magnetic ground states of the 5d2 double perovskites Sr2 YReO6
and Sr2 InReO6 . We find that Sr2 YReO6 is a spin glass, while Sr2 InReO6 hosts a non-magnetic singlet state. By making detailed comparisons with other 5d2
double perovskites, we argue that a delicate interplay between spin-orbit coupling, non-cubic crystal fields, and exchange interactions plays a key role in the
great variation of magnetic ground states observed for this family of materials.
1:27PM B48.00012 The amplitude mode in three-dimensional dimerized antiferromagnets1 ,

YANQI QIN, Institute of Physics, Chinese Academy of Sciences (CAS), ANDERS SANDVIK, Deapartment of Physics, Boston University, BRUCE NORMAND,
Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute, ZIYANG MENG, Institute of Physics, Chinese Academy of Sciences (CAS) The
amplitude (Higgs) mode is a ubiquitous collective excitation related to spontaneous breaking of a continuous symmetry. We combine quantum Monte Carlo
(QMC) simulations with stochastic analytic continuation to investigate the dynamics of the amplitude mode in a three-dimensional dimerized quantum spin
system. We characterize this mode by calculating the spin and dimer spectral functions near the quantum critical point, finding that both the energies and the
intrinsic widths satisfy field-theoretical scaling predictions. While the line width of the spin response is close to that observed in neutron scattering experiments
on TlCuCl3 , the dimer response is significantly broader. Our results demonstrate that highly non-trivial dynamical properties are accessible by modern QMC
and analytic continuation methods.
1 YQQ and ZYM acknowledge support from the Ministry of Science and Technology of China under Grant No. 2016YFA0300502, the National Science
Foundation of China under Grant Nos. 11421092 and 11574359, and the National Thousand-Young-Talents Program of China.
1:39PM B48.00013 Phase diagram and high degeneracy points for generic anisotropic exchange
on the garnet lattice1 , ALEXEI ANDREANOV, PCS, Institute for Basic Science, Daejeon, South Korea, PAUL MCCLARTY, ISIS Neutron and
Muon Source, Rutherford-Appleton Laboratory, Harwell Campus, Oxfordshire, OX11 0QX, UK Garnet magnets with chemical formula RE3 Ga5 O12 where
RE is a rare earth ion have properties that are determined by a combination of geometrical frustration and strong spin-orbit coupling. The former arises from
the RE structure which consists of two interpenetrating hyperkagome lattices while the latter leads, in general, to an anisotropy in the magnetic exchange. We
systematically explore and describe the full phase diagram for the case of all nearest-neighbor interactions compatible with lattice symmetries and consider the
role of fluctuations and further neighbor couplings around high degeneracy points in the phase diagram.
1 AA was supported by Project Code(IBS-R024-D1)
1:51PM B48.00014 Anisotropic phase diagram of the rare-earth hyperkagome system

Gd3Ga5O12 (GGG)1 , JEFFREY QUILLIAM, ALEXANDRE ROUSSEAU, JEAN-MICHEL PARENT, Universite de Sherbrooke An un-
derstanding of the low-temperature properties of the hyperkagome system Gd3 Ga5 O12 or GGG is a long-standing problem in the field of frustrated
magnetism. The origins of spin liquid and exotic spin-glass phases in this material remain mysterious and even its precise magnetic phase diagram is still
not firmly established. We have investigated the field-induced phase diagram of this material using the ultrasound velocity and attenuation technique at
temperatures as low as 40 mK. Two different field orientations are tested, and give rise to significant quantitative and qualitative differences. Notably,
two distinct field-induced antiferromagnetic phases are observed for field parallel to 110, consistent with recent results , whereas only one ordered phase
is observed for a 100 orientation. The field dependence of the sound velocity and attenuation is also found to be anisotropic within the low-field spin liquid phase.
P. P. Deen et al., Phys. Rev. B 91, 014419 (2015).
1 Research supported by NSERC, FQRNT
2:03PM B48.00015 Magnetic Excitations in Multiferroic GdMn2 O5 . , SERGEY POGHOSYAN, SERGEY

ARTYUKHIN, Istituto Italiano di Tecnologia Orthorhombic RMn2 O5 compounds recently attracted attention due to a complex frustrated ground state and
unconventional excitations. Y M n2 O5 with non-magnetic rare earth (RE) shows incommensurate spiral state with spins in the neighbouring chains aligned at
90-degrees to each other [1]. RE ions with unquenched angular momentum enable the control of polarization by magnetic field in the multiferroic materials,
such as T bM n2 O5 [2]. Strongly GdM n2 O5 , with magnetic rare earth in S=7/2, L=0 state, exhibits a spiral state below 40K, that concedes to a commensurate
state below 30K. The latter hosts large magnetically-induced polarization of 3600 C/m2 induced via Heisenberg exchange striction mechanism. This
polarization changes by 5000 C/m2 under the external magnetic field [3]. Here we corroborate THz magnetoabsorption data with the microscopic modelling.
The magnetic excitations are calculated using model Hamiltonian with parameters extracted from ab-initio simulations.
J.-H. Kim et al., Phys. Rev. Lett. 107, 097401 (2011).
N. Hur et al., Nature 429, 392 (2004).
N. Lee et al., Phys. Rev. Lett. 110, 137203 (2013).

Session B49 DBIO GSNP GSOFT: Active Matter: Recent Theoretical Advances 396 - Yuhai Tu,
IBM T. J. Watson Research Center
11:15AM B49.00001 From MIPS to Vicsek: A comprehensive phase diagram for self-propelled
rods , XIAQING SHI, Center for soft condensed matter physics and interdisciplinary research, Soochow University Self-propelled rods interacting by volume
exclusion is one of the simplest active matter systems. Despite years of effort, no comprehensive picture of their phase diagram is available. Furthermore, results
on explicit rods are so far largely disconnected from those obtained on the relatively better understood cases of motility induced phase separation (MIPS) of
(usually) isotropic active particles, and from our current knowledge of Vicsek-style aligning point particles. In this talk, I will present a complete phase diagram
of a generic model of self-propelled rods and show how it is connected to both MIPS and Vicsek worlds.
11:51AM B49.00002 The world of Vicsek-like models and related experiments , HUGUES CHATE, CEA
Saclay, France, & Beijing Computational Research Center, China No abstract available.
12:27PM B49.00003 Phenomenological higher-order PDE models for active suspensions1 , JORN
DUNKEL, MIT A common characteristic of many active fluids, from bacterial suspensions to ATP-driven microtubule networks, is the emergence of turbulent
flow structures that exhibit a preferred vortex scale. Although the biophysical origins of this self-organized length scale selection are not yet well understood, the
existence of a dominant wavelength suggests that these systems can be efficiently described through phenomenological higher-order PDE models. In this talk,
I will first outline how one can derive such PDEs from stochastic micro-swimmer models. Subsequently, we will consider two specific examples: a fourth-order
Q-tensor model for active microtubule bundles (New J Phys 18: 093006, 2016), and a generalized Navier-Stokes model for the solvent flow in active suspensions
(arXiv:1608.01757 and 1611.08075). Our discussion will focus on the comparison with recent experiments and on specific model predictions, such as the
possibility of a helicity-driven inverse cascade in 3D active fluids.
1 Support from the Alfred P. Sloan Foundation and from an Edmund F. Kelly Research Award is gratefully acknowledged.
1:03PM B49.00004 Mechanical Pressure of self-propelled particles1 , JULIEN TAILLEUR, CNRS-Universite Paris
Diderot Pressure is the mechanical force per unit area that a confined system exerts on its container. For macroscopic equilibrium systems, the pressure
depends only on bulk properties (density, temperature, etc.) through an equation of state. For active systems containing self-propelled particles (e.g. migrating
cells or molecular motors) the pressure instead generically depends on the precise interactions between the particles and the confining walls. The mechanical
pressure of an active system is therefore generically not given by an equation of state. I will show how one is nevertheless recovered in certain limiting cases.
More generally, I will discuss the various interesting properties of the pressure of active fluids.
1 This research was supported by the ANR grant Bactterns
1:39PM B49.00005 Birds, magnets, soap, and sandblasting: surprising connections in the
theory of incompressible flocks , JOHN TONER, University of Oregon In this talk Ill describe the hydrodynamic theory of the motion of
incompressible flocks: that is, collections of self-propelled entities (birds) that are packed so tightly together that their density cannot change as they move. In
two dimensions, this problem can be mapped onto an equilibrium magnet with a peculiar constraint. This problem, in turn, can be shown to be equivalent to a
2d smectic (soap), with the flow lines of the flock playing the role of the smectic layers. Finally, this smectic problem can be mapped onto the 1+1 dimensional
KPZ equation, which describes the growth or corrosion (sandblasting) of a one dimensional interface. The scaling properties of this last system, which have
been known exactly for a long time, can thereby be used to determine those of incompressible 2d flocks. One important implication of the resulting scaling laws
is that such flocks can exhibit long-ranged order in two dimensions, unlike their equilibrium counterparts.

Session B50 GMAG DMP: Magnetism in Curved Nanostructures and Nanowires 397 - Amalio
Fernandez-Pacheco, University of Cambridge
11:15AM B50.00001 Optimizing duration of stored information in bundles of segmented mag-

netic nanowires1 , EUGENIO VOGEL, EDUARDO CISTERNAS, DIEGO CEBALLOS, Universidad de La Frontera, JULIAN FANDEZ, Universidade
Federal de Mato Grosso Symbols or codes can be stored on a bunch of about a hundred thousand magnetic nanowires; in the present theoretical paper we
explore ways to improve the duration of the stored information. Alumina membranes leave empty cylindrical columns which can be filled by metallic atoms. We
consider the case of pores alternatively with a magnetic material for a length 2l, then with a nonmagnetic material (or spacer) of length t, to finish with another
magnetic portion of eventually the same length 2l. These segmented nanowires are assumed to be homogeneous with diameter b, total length 2L =4l + t, with
their cross sections defining a triangular lattice of interaxial distance d. To improve the duration of the inscribed information on the set of wires we minimize
the interaction energy between any segment with all the others in both layers. The average energy per cylinder and maximum energy for any cylinder within
the symbol are calculated in terms of L, d, and especiallyt. We conclude that for t/d less than 10 optimum prevalence conditions are reached. Then we study
the response of these systems to externally applied magnetic fields that could erase the information. Again this property is strongly dependent on t/d.
1 We are grateful to Fondecyt 1150019 and Cedenna under contract FB0807.
11:27AM B50.00002 Local magnetization effects on magnetotransport in networks of con-

nected permalloy nanowires , JOSEPH SKLENAR, BRIAN LE, JUNG SIK PARK, University of Illinois at Urbana-Champaign, GIA-WEI
CHERN, University of Virginia, CRISTIANO NISOLI, Los Alamos National Laboratory, JUSTIN WATTS, MICHAEL MANNO, University of Minnesota, DAVID
RENCH, NITIN SAMARTH, Pennsylvania State University, CHRIS LEIGHTON, University of Minnesota, PETER SCHIFFER, University of Illinois at Urbana-
Champaign We have performed detailed magnetotransport measurements of connected kagome artificial spin ice. To interpret our results we have performed
micromagnetic simulations using MuMax3 to recreate all of the experimental configurations. We find good agreement between experiment and simulations for
all in-plane angular orientations of the field. In certain ranges of the applied field angle, the structures vertex regions control the transverse resistance. The wide
array of realizable connected systems provides many vertex types, and in turn points toward the utility of artificial spin ice as a platform in which to engineer
magnetoresistive effects that are sensitive to local environments. This project was funded by the US DOE under grant no. DE-SC0010778. This work was
carried out in part in the Frederick Seitz Materials Research Laboratory at the University of Illinois at Urbana-Champaign. Work at the University of Minnesota
was supported by the NSF MRSEC under award DMR-1420013, and DMR-1507048. CNs work is carried out under the auspices of the NNSA of the U.S. DoE
at LANL under Contract No. DE-AC
11:39AM B50.00003 Annihilation of Domain Walls in a Ferromagnetic Wire1 , ANIRBAN GHOSH, KEVIN
HUANG, OLEG TCHERNYSHYOV, Department of Physics and Astronomy, Johns Hopkins University We study the annihilation of topological solitons in
one of the simplest systems that support them: a one-dimensional ferromagnetic wire with an easy axis along its length. In the presence of energy dissipation
due to viscous losses, two solitons (domain walls) on the wire, when released from afar, approach each other and eventually annihilate to create a uniformly
magnetized state. Starting from a class of exact solutions for stationary two-domain-wall configurations in the absence of dissipation [1], we develop an effective
theory that describes this annihilation in terms of four collective coordinates: a) the two zero modes corresponding to the location of the center and the average
azimuthal angle of the full structure and b) their two conjugate momenta which describe the relative twist and the relative separation of the two domain walls
respectively [2]. Comparison with micromagnetic simulation on OOOMF confirms that this theory captures well the essential physics of the process. We believe
this work will be a good starting point for studying the annihilation of more complicated topological solitons like vortices and skyrmions in ferromagnetic thin
films. [1]A.M. Kosevich, B.A. Ivanov, A.S. Kovalev, Phys. Rep. 194, 117 (1990). [2]O. Tchernyshyov, Ann. Phys. 363, 98 (2015).
1 This
work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award
DE-FG02-08ER46544.
11:51AM B50.00004 Electric-field modulation of interface magnetic anisotropy and spin re-
orientation in (Co/Pt)3 / PMN-PT heterostructure , YOU BA, YING SUN, Tsinghua Univ, WENBO WANG, Rutgers Univ,
WEI HE, XIAOLI ZHENG, LVKUAN ZOU, QINGHUA ZHANG, LIN GU, ZHAOHUA CHENG, JIANWANG CAI, Chinese Academy of Sciences, China, WEIDA
WU, Rutgers Univ, CEWEN NAN, YONGGANG ZHAO, Tsinghua Univ Electric-field control of magnetism in multiferroic heterostructures, composed of
ferromagnetic (FM) and ferroelectric (FE) materials, has attracted much attention due to its interesting physics as well as applications. So far, most of the work
on electric-field control of magnetism in FM/FE heterostructures focused on FM films with an in-plane magnetic anisotropy and the work on FM films with a
perpendicular magnetic anisotropy (PMA), is rather limited. Moreover, electric-field control of the interface magnetic anisotropy, which favors the PMA, has not
been demonstrated. (Co/Pt)3 multilayers is a model system of PMA, which originates from the interface magnetic anisotropy. We study electric-field control
of magnetism of (Co/Pt)3 multilayers with different thicknesses grown on PMN-PT(011) FE substrates. Electric-field driven spin reorientation transition was
observed. We also determined electric field induced changes of the bulk and interface magnetic anisotropies. Our analysis shows that electric-field modulation
of interface magnetic anisotropy plays an essential role in driving the spin reorientation transition. Our work is also helpful for electric-field modulation of
Dzyaloshinskii-Moriya interaction and Rashba effect originated from interface to create new phenomena and functionalities.
12:03PM B50.00005 Voltage Control of Magnetic Anisotropy , GUANHUA HAO, SHI CAO, University of Nebraska-
Lincoln, NICK NOVIASKY, CAROLINA ILIE, S.U.N.Y.-Oswego, ANDRE SOKOLOV, YUEWEI YIN, XIAOSHAN XU, PETER DOWBEN, University of Nebraska-
Lincoln Pd/Co/Gd2 O3 /Si heterostructures were fabricated via pulsed laser deposition and e-beam evaporation. Hysteresis loops, obtained by longitudinal
magneto-optical Kerr-effect (MOKE) measurements, indicates an initial in-plane magnetic anisotropy. Applying a perpendicular voltage on the sample, the
differences between the polar and longitudinal MOKE and anomalous Hall effect data indicates there is a reversible change in magnetic anisotropy, from in-plane
to out-of-plane, with applied voltage. Prior work by others suggests that the change in magnetic anisotropy is due to redox reactions at the Co/Gd2 O3
interference. Voltage controlled magnetism can result from changing interfacial chemistry and does not always require a magneto-electric coupling tensor.
12:15PM B50.00006 Strong perpendicular magnetic anisotropy at FeCoB/MgO interface with

an ultrathin HfOx insertion layer , YONGXI OU, DANIEL RALPH, ROBERT BUHRMAN, Cornell Univ The realization of robust
perpendicular magnetic anisotropy (PMA) in heavy metal(HM)/FeCoB/MgO thin-film heterostructures has enabled a pathway for the implementation of high
density memory elements based on perpendicularly magnetized tunnel junctions, and also provides a platform for the study and control of domain walls and
of novel magnetic chiral structures such as skyrmions in nanowire structures. Here we report on the achievement of more robust PMA in Ta/FeCoB/MgO
heterostructures by the insertion of an ultrathin HfOx passivation layer at the FeCoB/MgO interface. This is accomplished by depositing one to two atomic
layers of Hf onto the FeCoB before the subsequent rf sputter deposition of the MgO layer, which fully oxidizes the Hf layer as confirmed by X-ray photoelectron
spectroscopy measurements. The result is a strong interfacial perpendicular anisotropy energy density as large as 1.7 erg/cm2 without any post-fabrication
annealing treatment. Similar results have been achieved with the use of W and Pt HM base layers. This work broadens the class and enhances the capabilities
of PMA HM/FM heterostructures for spintronics research and applications.
12:27PM B50.00007 Frequency spectra of magnetization noise in Pt/Co/Pt trilayers near the
spin reorientation transition , ANDREW BALK, National High Magnetic Field Laboratory, Los Alamos National Laboratory, Los Alamos, NM,
IAN GILBERT, JOHN UNGURIS, Center for Nanoscale Science and Technology, National Institute of Standards and Technology, Gaithersburg, MD, SCOTT
CROOKER, National High Magnetic Field Laboratory, Los Alamos National Laboratory, Los Alamos, NM We use scanning optical Kerr magnetometry to
measure the stochastic magnetization noise of ferromagnetic Pt/Co/Pt trilayers near an out-of-plane to in-plane spin reorientation transition. We find the
magnetization noise spectra extend to MHz frequencies. As the spin reorientation transition is crossed from the out-of-plane to in-plane side, the frequency
spectra exhibit a crossover from power law to broad spectrum behavior. On the out-of-plane side, the power law exponent is robust to changes in temperature,
magnetic anisotropy, and applied magnetic fields. Measurements of the noise as a function of both in-plane and out-of-plane applied fields show symmetry
consistent with a magnetic easy axis canted from the surface normal. The canting direction is strongly dependent on position, an observation which is consistent
with the cone state that arises near the spin reorientation transition in similar materials.
12:39PM B50.00008 High quality TmIG films with perpendicular magnetic anisotropy grown
by sputtering , C. N. WU, C. C. TSENG, S. L. YEH, Dept. of Physics, National Tsing Hua Univ., Taiwan, K. Y. LIN, C. K. CHENG, Y. T. FANCHIANG,
M. HONG, Graduate Institute of Applied Physics and Dept. of Physics, National Taiwan Univ., Taiwan, J. KWO, Dept. of Physics, National Tsing Hua Univ.,
Taiwan Ferrimagnetic thulium iron garnet (TmIG) films grown on gadolinium gallium garnet substrates recently showed stress-induced perpendicular magnetic
anisotropy (PMA), attractive for realization of quantum anomalous Hall effect (QAHE) of topological insulator (TI) films via the proximity effect. Moreover,
current induced magnetization switching of Pt/TmIG has been demonstrated for the development of room temperature (RT) spintronic devices.1 In this work,
high quality TmIG films (about 25nm) were grown by sputtering at RT followed by post-annealing. We showed that the film composition is tunable by varying
the growth parameters. The XRD results showed excellent crystallinity of stoichiometric TmIG films with an out-of-plane lattice constant of 1.2322nm, a narrow
film rocking curve of 0.017 degree, and a film roughness of 0.2 nm. The stoichiometric films exhibited PMA and the saturation magnetization at RT was 109
emu/cm3 (RT bulk value 110 emu/cm3) with a coercive field of 2.7 Oe. In contrast, TmIG films of Fe deficiency showed in-plane magnetic anisotropy. The
high quality sputtered TmIG films will be applied to heterostructures with TIs or metals with strong spin-orbit coupling for novel spintronics. 1. C. O. Avci et
al., Nat. Mater. (2016, in press)
12:51PM B50.00009 Magnetocrystalline effects in narrow ferromagnetic patterns , GABRIEL CHAVES,
None, CYRILL MURATOV, New Jersey Institute of Technology We introduce a reduced micromagnetic framework for the study of narrow ferromagnetic
patterns on thin films with cubic magneto-crystalline anisotropy. The relevant patterns are curves of arbitrary shape that could be described as curves with a
width, such as annuli and magnetic tracks. In these geometries, the magnetization is constant in the directions perpendicular to the curve and changes smoothly
in the longitudinal direction. The curve makes an angle with the easy axis and the magnetization is described by its tilt from the easy axis, . We define
a parameter that measures the ratio of crystalline to shape anisotropy energies and study the existence of stable configurations (energy minimizers) as
varies. For < 0.5 the magnetization is closely aligned along the longitudinal direction and only domain walls produce discontinuities in . These walls
are charged and interact magneto-statically. For 0.5 < there are charge-free domain walls whenever makes a /4 angle with the easy axis. We apply this
framework on nanorings and find the global energy minimizers in the presence on non-negligible anisotropy.
1:03PM B50.00010 Surface-patterned ferromagnetic thin films: an easy way to generate inverse
hysteresis loops.1 , BEATRIZ MORA, NASTASSIA SORIANO, CAROLINA REDONDO, UPV/EHU, DAVID NAVAS, Universidade do Porto, RAFAEL
MORALES, UPV/EHU & IKERBASQUE Inverted hysteresis loops (i.e., unusual magnetic behavior characterized by negative remanence and negative
coercivity) have so far been reported in antiferromagnetically coupled multilayers or bilayers grown with orthogonal anisotropies. In this work we demonstrate
that inverted hysteresis loops can be achieved by surface patterning of a single ferromagnetic material [1]. Trench-patterned Ni80 Fe20 (Permalloy, Py) films were
fabricated by interference lithography (IL). We started from Py thin films 100 nm thick. Then, line patterns of Ti hard masks were transferred onto the Py films
by plasma etching. Different trench depths were obtained by varying the etching time. Surface patterned Py films with trench depths between 15%-25% of the
total thickness exhibited inverted hysteresis loops for a wide range of applied magnetic field orientations. A theoretical approach based on the Stoner-Wohlfarth
model was proposed to explain the physical origin of this unusual magnetic behavior in patterned nanostructures. The model accounts for the experimental
results and predicts the conditions that magnetic and geometric parameters of trench-patterned films must satisfy to yield inverted hysteresis loops. [1] B. Mora
et al. Nano Res. 9 (2016) 2347. DOI 10.1007/s12274-016-1121-y.
1 Work supported by Basque Country Government Nanoiker11, Spanish MINECO FIS2013-45469, FIS2016-76058 and EU FP7-IRSES-318901
1:15PM B50.00011 Curvature-stabilized magnetic skyrmions1 , VOLODYMYR KRAVCHUK, Leibniz-Institut fr

Festkrper- und Werkstoffforschung Magnetic skyrmion is striking example of a topological soliton, it is a particle-like (localized) excitation in perpendicularly
magnetized ferromagnetic films. Due to the topological stability, the skyrmion is considered as a key element for the next generation data storage and logic
spintronic devices. In the current study2 we consider skyrmion on a curvilinear magnetic film. First, we show that the skyrmion topological charge experiences
a shift, which is determined by genus of the surface. Thus, the skyrmion on a spherical shell is topologically trivial, as a consequence, it can be induced by
uniform external magnetic field, what is not possible for a planar film. Performing the topological analysis we derive the general expression for the gyrocoupling
vector for an arbitrary curvilinear surface. It is important for any further collective variable description of dynamics of topological solitons on curvilinear surfaces.
Second, we demonstrate that the magnetic skyrmion can be stabilized by curvature effects only, even when the intrinsic Dzyaloshinskii-Moriya interaction (DMI)
is absent. This in contrast to planar films, where the DMI is of principle importance for the skyrmion stabilization.
1I acknowledge the Alexander von Humboldt Foundation.

2 V. Kravchuk et al., Phys. Rev. B 94, 144402 (2016)
1:27PM B50.00012 Curvature-Induced Anisotropy in Thin Ferromagnetic Films1 , OLEG TRETIAKOV,

IMR, Tohoku University, MASSIMILIANO MORINI, Universita di Parma, SERGIY VASYLKEVYCH, VALERIY SLASTIKOV, University of Bristol The large
curvature effects on micromagnetic energy of a thin ferromagnetic film with nonlocal dipolar energy are considered. We predict that the dipolar interaction
and surface curvature can produce perpendicular anisotropy which can be controlled by engineering a special type of periodic surface shape structure. Similar
effects can be achieved by a significant surface roughness in the film. We show that in general the anisotropy can point in an arbitrary direction depending on
the surface curvature. We provide simple examples of these periodic surface structures to demonstrate how to engineer particular anisotropies in the film.
1 O.A.T.acknowledges support by the Grants-in-Aid for Scientific Research (Grants No. 25800184, No. 25247056, and No. 15H01009) from the MEXT,
Japan and SpinNet. V.S. and S.V. acknowledge support by the EPSRC Grant EP/K02390X/1.
1:39PM B50.00013 Magnetism in curved geometries1 , ROBERT STREUBEL, Lawrence Berkeley National Laboratory
Deterministically bending and twisting two-dimensional structures in the three-dimensional (3D) space provide means to modify conventional or to launch
novel functionalities by tailoring curvature and 3D shape. The recent developments of 3D curved magnetic geometries, ranging from theoretical predictions
over fabrication to characterization using integral means as well as advanced magnetic tomography, will be reviewed. Theoretical works predict a curvature-
induced effective anisotropy and effective Dzyaloshinskii-Moriya interaction resulting in a vast of novel effects including magnetochiral effects (chirality symmetry
breaking) and topologically induced magnetization patterning. The remarkable development of nanotechnology, e.g. preparation of high-quality extended thin
films, nanowires and frameworks via chemical and physical deposition as well as 3D nano printing, has granted first insights into the fundamental properties of
3D shaped magnetic objects. Optimizing magnetic and structural properties of these novel 3D architectures demands new investigation methods, particularly
those based on vector tomographic imaging. Magnetic neutron tomography and electron-based 3D imaging, such as electron holography and vector field
electron tomography, are well-established techniques to investigate macroscopic and nanoscopic samples, respectively. At the mesoscale, the curved objects can
be investigated using the novel method of magnetic X-ray tomography. In spite of experimental challenges to address the appealing theoretical predictions of
curvature-induced effects, those 3D magnetic architectures have already proven their application potential for life sciences, targeted delivery, realization of 3D
spin-wave filters, and magneto-encephalography devices, to name just a few. Reference: R. Streubel et al.: Magnetism in curved geometries, J. Phys. D: Appl.
Phys. 49, 363001 (2016).
1 DOE BES MSED (DE-AC02-05-CH11231)

Session B51 GQI: Quantum Annealing: Architecture and Hardware 398 - Eleanor Rieffel, NASA Ames
11:15AM B51.00001 Quantum annealing with parametrically drivennonlinear oscillators , SHRUTI
PURI, Universite de Sherbrooke While progress has been made towards building Ising machines to solve hard combinatorial optimization problems, quantum
speedups have so far been elusive. Furthermore, protecting annealers against decoherence and achieving long-range connectivity remain important outstanding
challenges. With the hope of overcoming these challenges, I introduce a new paradigm for quantum annealing that relies on continuous variable states. Unlike
the more conventional approach based on two-level systems, in this approach, quantum information is encoded in two coherent states that are stabilized by
parametrically driving a nonlinear resonator. I will show that a fully connected Ising problem can be mapped onto a network of such resonators, and outline
an annealing protocol based on adiabatic quantum computing. During the protocol, the resonators in the network evolve from vacuum to coherent states
representing the ground state configuration of the encoded problem. In short, the system evolves between two classical states following non-classical dynamics.
As will be supported by numerical results, this new annealing paradigm leads to superior noise resilience. Finally, I will discuss a realistic circuit QED realization
of an all-to-all connected network of parametrically driven nonlinear resonators. The continuous variable nature of the states in the large Hilbert space of the
resonator provides new opportunities for exploring quantum phase transitions and non-stoquastic dynamics during the annealing schedule.
11:51AM B51.00002 Coupled Qubits for Next Generation Quantum Annealing: Novel Inter-
actions , GABRIEL SAMACH, STEVEN WEBER, DAVID HOVER, DANNA ROSENBERG, JONILYN YODER, DAVID KIM, MIT Lincoln Laboratory,
WILLIAM D. OLIVER, MIT Lincoln Laboratory; Research Laboratory for Electronics, Massachusetts Institute of Technology, ANDREW J. KERMAN, MIT
Lincoln Laboratory While the first generation of quantum annealers based on Josephson junction technology have been successfully engineered to represent
arrays of spins in the quantum transverse-field Ising model, no circuit architecture to date has succeeded in emulating the more complicated non-stoquastic
Hamiltonians of interest for next generation quantum annealing. Here, we present our recent results for tunable ZZ- and XX-coupling between high coherence
superconducting flux qubits. We discuss the larger architectures these coupled two-qubit building blocks will enable, as well as comment on the limitations of
such architectures. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity
(IARPA) and by the Assistant Secretary of Defense for Research & Engineering under Air Force Contract No. FA8721-05-C-0002. The views and conclusions
contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or
implied, of ODNI, IARPA, or the US Government.
12:03PM B51.00003 Coupled Qubits for Next Generation Quantum Annealing: Improving
Coherence , STEVEN WEBER, GABRIEL SAMACH, DAVID HOVER, DANNA ROSENBERG, JONILYN YODER, DAVID K. KIM, ANDREW KERMAN,
MIT Lincoln Laboratory, WILLIAM D. OLIVER, MIT Lincoln Laboratory, Research Laboratory for Electronics, Massachusetts Institute of Technology Quantum
annealing is an optimization technique which potentially leverages quantum tunneling to enhance computational performance. Existing quantum annealers use
superconducting flux qubits with short coherence times, limited primarily by the use of large persistent currents. Here, we examine an alternative approach,
using flux qubits with smaller persistent currents and longer coherence times. We demonstrate tunable coupling, a basic building-block for quantum annealing,
between two such qubits. Furthermore, we characterize qubit coherence as a function of coupler setting and investigate the effect of flux noise in the coupler
loop on qubit coherence. Our results provide insight into the available design space for next-generation quantum annealers with improved coherence. This
research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA) and by the Assistant
Secretary of Defense for Research & Engineering under Air Force Contract No. FA8721-05-C-0002. The views and conclusions contained herein are those of
the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of ODNI, IARPA, or the
US Government.
12:15PM B51.00004 Progress towards a small-scale quantum annealer I: Architecture , YU CHEN,

Google Quantum A.I. Lab, CHRIS QUINTANA, UC - Santa Barbara, DVIR KAFRI, ALIREZA SHABANI, Google Quantum A.I. Lab, BEN CHIARO, BROOKS
FOXEN, ZIJUN CHEN, ANDREW DUNSWORTH, CHARLES NEILL, JAMES WENNER, UC - Santa Barbara, HARTMUT NEVEN, JOHN MARTINIS, Google
Quantum A.I. Lab, GOOGLE QUANTUM HARDWARE TEAM TEAM A quantum annealer holds promise for improving solutions to hard optimization
problems using quantum enhancement. Constructing a quantum annealer, however, stands as an outstanding challenge. It requires an architecture delicately
balanced between connectivity, coherence and controls. Here, we report our recent progress on building a small-scale quantum annealer and we discuss the
key features of our proposed architecture. Composed of fluxmon qubits and tunable couplers, our architecture allows for ultra-strong qubit-qubit coupling with
reduced control crosstalks. This opens up the possibility of constructing complex graphs with high connectivity degrees. We conclude by discussing how 3-D
circuit integration can be used to further improve device performance.
12:27PM B51.00005 Progress towards a small-scale quantum annealer II: Device characteriza-
tion and ultra-strong tunable coupling1 , CHRIS QUINTANA, UC Santa Barbara, YU CHEN, Google, Santa Barbara, DVIR KAFRI,
Google, Venice, Z. CHEN, B. CHIARO, A. DUNSWORTH, B. FOXEN, C. NEILL, J. WENNER, UC Santa Barbara, A. SHABANI, H. NEVEN, Google, Venice,
J. M. MARTINIS, Google, Santa Barbara & UC Santa Barbara, GOOGLE QUANTUM HARDWARE TEAM TEAM We discuss experimental progress with
fluxmon qubits and tunable couplers for quantum annealing. We summarize measurements of ultra-strong tunable coupling, crosstalk, and coherence in the first
few iterations of two-qubit coupled fluxmon devices, including both planar and 3D circuit architectures compatible with high connectivity. We explore the range
of validity of the Born-Oppenheimer and two-level approximations, and also discuss techniques for automated device calibration and accurate, scalable device
modeling.
1 This work was supported by Google, Inc. and the NSF GRFP.
12:39PM B51.00006 Progress towards a small-scale quantum annealer III: Device theory and
modeling , DVIR KAFRI, Google Inc., CHRIS QUINTANA, Department of Physics, University of California, Santa Barbara, YU CHEN, ALIREZA
SHABANI, VASIL DENCHEV, Google Inc., JOHN MARTINIS, Google Inc. and UCSB, HARTMUT NEVEN, Google Inc., QUANTUM A.I. LAB TEAM
Future superconducting quantum annealers will require precise calibration and control. This is especially difficult for systems with strong couplings and large
Josephson nonlinearities, which are challenging to accurately model. In these regimes, linear (harmonic) approximations to circuit physics break down and
phenomenological modeling is not practical because of the large number of control fields. Furthermore, such systems tend to have multiple interacting degrees
of freedom, making numerical diagonalization of exact Hamiltonians exponentially inefficient. To overcome these difficulties, we develop an approximate, low
dimensional theory equivalent to the Born-Oppenheimer Approximation in molecular physics. By effectively integrating out fast degrees of freedom, this allows
for efficient modeling of individual circuit components while including corrections due to interactions. Importantly, out theory is non-perturbative with respect
to circuit interactions, making it applicable in the ultra-strong coupling regime. We apply these techniques to the precise calibration and control of coupled
superconducting flux qubits.
12:51PM B51.00007 Performance of Quantum Annealers on Hard Scheduling Problems1 , BIBEK
POKHAREL, University of New Mexico, Department of Physics, DAVIDE VENTURELLI, ELEANOR RIEFFEL, NASA Ames Research Center Quantum
annealers have been employed to attack a variety of optimization problems. We compared the performance of the current D-Wave 2X quantum annealer to
that of the previous generation D-Wave Two quantum annealer on scheduling-type planning problems. Further, we compared the effect of different anneal
times, embeddings of the logical problem, and different settings of the ferromagnetic coupling JF across the logical vertex-model on the performance of the
D-Wave 2X quantum annealer. Our results show that at the best settings, the scaling of expected anneal time to solution for D-WAVE 2X is better than that
of the DWave Two, but still inferior to that of state of the art classical solvers on these problems. We discuss the implication of our results for the design and
programming of future quantum annealers.
1 Supported by NASA Ames Research Center
1:03PM B51.00008 Non-stoquastic XX couplers for superconducting flux qubits , DAVID FERGUSON,
RYAN EPSTEIN, KENNETH ZICK, Northrop Grumman Corporation The design of non-stoquastic qubit coupling systems enable small-scale adiabatic
optimizers to exhibit uniquely quantum effects that are believed to be beyond any practical classical simulation techniques at the 50-100 qubit level. This talk
will describe an innovative XX coupler design, developed by Northrop Grumman Corporation, that may allow the experimental exploration of this important
regime.
1:15PM B51.00009 ZZZ coupler for native embedding of MAX-3SAT problem instances in
quantum annealing hardware , JOEL STRAND, ANTHONY PRZYBYSZ, DAVID FERGUSON, KEN ZICK, Northrop Grumman - Baltimore
Most particle interactions found in nature are two body in character. When three body terms exist, they tend to be weak in comparison to two body
interactions. Northrop Grumman Corporation has developed an innovative coupling design that generates a strong, tunable, three body ZZZ interaction, as well
as independently tunable two body ZZ interactions. The coupler allows MAX-3SAT instances to be embedded natively into device hardware.
1:27PM B51.00010 Geometric Non-Stoquasticity in Quantum Annealing , WALTER VINCI, DANIEL LIDAR,
Univ of Southern California We argue that a correct description of quantum annealing implemented with flux-qubits must take into account geometric
interactions that arise when the flux-qubit Hamiltonian changes during the anneal. In the effective quantum Ising Hamiltonian that describes a system
of coupled flux-qubits, such interactions are represented by additional non-stoquastic terms. The realization of non-stoquastic Hamiltonians has important
implications from a computational complexity perspective, since it is believed that in many cases quantum annealing with stoquastic Hamiltonians can be
efficiently simulated with classical algorithms such as Quantum Monte Carlo. It is well-known that the direct implementation of non-stoquastic interactions
with flux-qubits is particularly challenging. Our results may lead to an alternative approach to engineer controllable non-stoquastic interactions via geometric
phases that can be exploited for computational purposes.
1:39PM B51.00011 Optimal Annealing Times on the D-Wave Processors , TAMEEM ALBASH, DANIEL
LIDAR, Univ of Southern California Benchmarking studies on the D-Wave quantum annealing processors have been inconclusive to date. The optimal
annealing time, defined as the run-time at which the time-to-solution is minimized, has been outside the range of allowed annealing times on the devices. We
construct a toy gadget that exhibits a non-monotonic behavior in its ground state probability as we increase the annealing time, and we use it to construct
instances that exhibit an optimal annealing time in the available range of the device.
1:51PM B51.00012 Universal Adiabatic Quantum Computing using Double Quantum Dot
Charge Qubits , CIARAN RYAN-ANDERSON, Univ of New Mexico; Sandia National Laboritories, N. TOBIAS JACOBSON, ANDREW LANDAHL,
Sandia National Laboritories Adiabatic quantum computation (AQC) provides one path to achieving universal quantum computing in experiment. Computation
in the AQC model occurs by starting with an easy to prepare groundstate of some simple Hamiltonian and then adiabatically evolving the Hamiltonian to obtain
the groundstate of a final, more complex Hamiltonian. It has been shown that the circuit model can be mapped to AQC Hamiltonians and, thus, AQC can be
made universal. Further, these Hamiltonians can be made planar and two-local. We propose using double quantum dot charge qubits (DQDs) to implement such
universal AQC Hamiltonians. However, the geometry and restricted set of interactions of DQDs make the application of even these 2-local planar Hamiltonians
non-trivial. We present a construction tailored to DQDs to overcome the geometric and interaction contraints and allow for universal AQC. These constraints are
dealt with in this construction by making use of perturbation gadgets, which introduce ancillary qubits to mediate interactions. Sandia National Laboratories is
a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department
of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
2:03PM B51.00013 A fully programmable 100-spin coherent Ising machine with all-to-all
connections1 , PETER MCMAHON, ALIREZA MARANDI, Stanford University, YOSHITAKA HARIBARA, University of Tokyo, RYAN HAMERLY,
National Institute of Informatics, CARSTEN LANGROCK, Stanford University, SHUHEI TAMATE, National Institute of Informatics, TAKAHIRO INAGAKI,
HIROKI TAKESUE, NTT, SHOKO UTSUNOMIYA, National Institute of Informatics, KAZUYUKI AIHARA, University of Tokyo, ROBERT BYER, MARTIN
FEJER, HIDEO MABUCHI, YOSHIHISA YAMAMOTO, Stanford University We present a scalable optical processor with electronic feedback, based on
networks of optical parametric oscillators. The design of our machine is inspired by adiabatic quantum computers, although it is not an AQC itself. Our
prototype machine is able to find exact solutions of, or sample good approximate solutions to, a variety of hard instances of Ising problems with up to 100 spins
and 10,000 spin-spin connections. Reference: P.L. McMahon, A. Marandi, et al. Science 354, No. 6312, pp. 614-617 (2016).
1 Thisresearch was funded by the Impulsing Paradigm Change through Disruptive Technologies (ImPACT) Program of the Council of Science, Technology
and Innovation (Cabinet Office, Government of Japan).

Session B52 GQI: Quantum Characterization, Validation, and Verification 399 - Marcus da Silva,
Raytheon BBN
11:15AM B52.00001 Experimental demonstration of cheap and accurate phase estimation ,
KENNETH RUDINGER, Center for Computing Research, Sandia National Laboratories, SHELBY KIMMEL, QuICS, University of Maryland, DANIEL LOBSER,
PETER MAUNZ, Sandia National Laboratories We demonstrate experimental implementation of robust phase estimation (RPE) to learn the phases of X
and Y rotations on a trapped Yb+ ion qubit.. Unlike many other phase estimation protocols, RPE does not require ancillae nor near-perfect state preparation
and measurement operations. Additionally, its computational requirements are minimal. Via RPE, using only 352 experimental samples per phase, we estimate
phases of implemented gates with errors as small as 104 radians, as validated using gate set tomography. We also demonstrate that these estimates exhibit
Heisenberg scaling in accuracy.
Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
11:27AM B52.00002 The randomized benchmarking number is not what you think it is , TIM-
OTHY PROCTOR, KENNETH RUDINGER, ROBIN BLUME-KOHOUT, MOHAN SAROVAR, KEVIN YOUNG, Sandia National Laboratories Randomized
benchmarking (RB) is a widely used technique for characterizing a gate set, whereby random sequences of gates are used to probe the average behavior of the
gate set. The gates are chosen to ideally compose to the identity, and the rate of decay in the survival probability of an initial state with increasing length
sequences is extracted from a set of experiments this is the RB number. For reasonably well-behaved noise and particular gate sets, it has been claimed
that the RB number is a reliable estimate of the average gate fidelity (AGF) of each noisy gate to the ideal target unitary, averaged over all gates in the set.
Contrary to this widely held view, we show that this is not the case. We show that there are physically relevant situations, in which RB was thought to be
provably reliable, where the RB number is many orders of magnitude away from the AGF. These results have important implications for interpreting the RB
protocol, and immediate consequences for many advanced RB techniques. Sandia National Laboratories is a multi-mission laboratory managed and operated by
under contract DE-AC04-94AL85000.
11:39AM B52.00003 Randomized Benchmarking as a Simulation of the Ising Model , BRYAN FONG,
HRL Laboratories, LLC We show how the decay of randomized benchmarking under non-Markovian dephasing can be cast as a solution to the partition
function of an Ising model, with the power spectral density providing the range of coupling and the dephasing time providing the effective inverse temperature.
We compute the expected randomized benchmarking sequence fidelity assuming free evolution under Hamiltonian Gaussian noise interleaved between perfect
instantaneous Clifford pulses. For a single qubit system we show that the expected sequence fidelity is given by the partition function of a long-range coupled
spin-one Ising model, with each site in the Ising model corresponding to a free evolution interval. The covariance of error phase angles accumulated in different
free evolution intervals gives the coupling constants of the Ising model, while the ratio of the noise-driven characteristic decay time to the free evolution time
determines the effective temperature for the partition function. With a leaked state coupled to the qubit subspace, the benchmarking sequence fidelity is given
by the partition function of a vector Potts model. In both cases, the sequence fidelity as a function of sequence length varies from exponential decay for
uncorrelated noise to power law decay for quasi-static noise.
11:51AM B52.00004 Multiqubit Randomized Benchmarking Using Few Samples1 , JONAS HELSEN,
QuTech, Delft University of Technology, JOEL J. WALLMAN, Institute for Quantum Computing, University of Waterloo, STEVEN T. FLAMMIA, Centre
for Engineered Quantum Systems, School of Physics, University of Sydney, STEPHANIE WEHNER, QuTech, Delft University of Technology Randomized
benchmarking (RB) is an efficient and robust method to characterize gate errors in quantum circuits. Averaging over random sequences of gates leads to
estimates of gate errors in terms of the average fidelity that are isolated from the state preparation and measurement errors that plague other methods like
channel tomography and direct fidelity estimation. A decisive factor in the feasibility of randomized benchmarking is the number of samples required to obtain
rigorous confidence intervals. Previous bounds were either prohibitively loose or required the number of sampled sequences to scale exponentially with the
number of qubits. Here, we introduce a bound on the number of sampled sequences that dramatically outperforms previous bounds. In particular, we show that
the number of sampled sequences required for a fixed confidence interval is essentially independent of the number of qubits. We also show that the number of
samples required with a single qubit is substantially smaller than previous rigorous results, especially in the limit of large sequence lengths. Our results bring
rigorous randomised benchmarking on systems with many qubits closer to experimental feasibility.
1 JHand SW are funded by STW Netherlands, NWO VIDI and an ERC Starting Grant. This research was supported by the U.S. Army Research Office
through grant W911NF-14-1-0103.
12:03PM B52.00005 When states can create gates, quantum process tomography becomes
quantum state tomography1 , SHELBY KIMMEL, University of Maryland, CHRISTOPHER GRANADE, University of Sydney, NATHAN
WIEBE, Microsoft Research Lloyd, Mohseni, and Rebenstrost devised a way to simulate Hamiltonian evolution when the Hamiltonian is given by the density
matrix of a state, and the experimenter is given access to copies of the state [Nat. Phys., 10(9):631633, 2014]. When the state is unknown, this produces an
unknown evolution. Existing quantum process tomography techniques can characterize this evolution, which in turn can characterize properties of the unknown
state. Thus we can use quantum process tomography to perform state tomography. We examine advantages and disadvantages of applying Hamiltonian learning
[PRL, 112.19 (2014): 190501] to the task of state tomography using this approach.
1 CG funded by Army Research Office grant numbers W911NF-14-1-0098 and W911NF-14-1-0103, and by the Australian Research Council Centre of
Excellence for Engineered Quantum Systems
12:15PM B52.00006 How distinguishable are two quantum processes? a.k.a. What is the error
rate of a quantum gate? , ROBIN BLUME-KOHOUT, Sandia National Laboratories I will try to convince you that the two titles of this talk
are, in fact, synonymous that error rate and distinguishability of quantum processes are the same thing. Whether or not I succeed, I will go on to discuss (1)
the various ways that this has been quantified, (2) the state of the art in doing so, and (3) why Im not (and you shouldnt be) satisfied. Having spent most
of my time just establishing what the right problem is, I will then propose to solve it by sandwiching distinguishability between distillable distinguishability and
distinguishability of formation. To demonstrate the utility of this approach, Ill prove that the diamond norm is not always the right measure of distinguishability
(or even close to it!). I will then do a 180-degree turn and argue that for most of the case that we care about, the diamond norm is a good measure of
distinguishability, and finally conclude with another 180-degree turn in which I argue that maybe its not.
12:27PM B52.00007 Behavior of the Maximum Likelihood in Quantum State Tomography ,

TRAVIS SCHOLTEN, ROBIN BLUME-KOHOUT, Sandia Natl Labs Quantum state tomography on large systems e.g. multiple qubits, or optical modes is
hard because it demands resources (number of measurements, offline data processing time, etc.) that grow with the number of parameters in the density matrix,
and thus with the dimension of the systems Hilbert space. We can eliminate some of those parameters by using statistical model selection. We investigated
the behavior of a canonical model selection technique based on ratios of maximum likelihoods (loglikelihood ratio statistics), and discovered state tomography
violates crucial assumptions necessary for using this technique and others similar to it due to the nature of the state space boundaries. We derived an
expression for the expected value of the loglikelihood ratio statistic (roughly, the logarithm of the maximum likelihood), which could be used as a complexity
penalty, e.g. to select an effective Hilbert space dimension (d) for tomography.
12:39PM B52.00008 Quantum process tomography of optical unitaries , KEVIN VALSON JACOB, SUSHOVIT
ADHIKARI, JONATHAN DOWLING, Louisiana State University Characterizing quantum evolutions are of prime importance in quantum information. In
the emerging area of photonic quantum technologies, this amounts to determining the unitary matrix which transforms the mode operators of a linear optical
circuit. We propose a loss-tolerant method to fully characterize such unitaries by using only single photons. By inputting a single photon in a given input mode
and finding the probability for it to be detected in all output modes, we find the moduli of all the matrix elements of the unitary. To find the phases of the matrix
elements, we need the matrix elements to interfere with each other. This is found by measuring the phase difference between two different paths taken by a
photon. To implement this, we can either send in a photon superposed between any two input modes, or measure the output photon in a different mode basis.
The former can be implemented by placing a 50:50 beamsplitter before the unknown unitary while the latter can be implemented by placing a beamsplitter after
the unitary. We develop a scheme which optimizes the number of experimental configurations necessary for the full tomography of a d dimensional unitary.
Although the Hilbert space is exponentially large in the dimension, only O(d2 ) measurements suffice.
12:51PM B52.00009 Efficiently characterizing the total error in quantum circuits1 , ARNAUD
CARIGNAN-DUGAS, JOEL J. WALLMAN, JOSEPH EMERSON, Institute for quantum computing, University of Waterloo A promising technological
advancement meant to enlarge our computational means is the quantum computer. Such a device would harvest the quantum complexity of the physical world
in order to unfold concrete mathematical problems more efficiently. However, the errors emerging from the implementation of quantum operations are likewise
quantum, and hence share a similar level of intricacy. Fortunately, randomized benchmarking protocols provide an efficient way to characterize the operational
noise within quantum devices. The resulting figures of merit, like the fidelity and the unitarity, are typically attached to a set of circuit components. While
important, this doesnt fulfill the main goal: determining if the error rate of the total circuit is small enough in order to trust its outcome. In this work, we fill the
gap by providing an optimal bound on the total fidelity of a circuit in terms of component-wise figures of merit. Our bound smoothly interpolates between the
classical regime, in which the error rate grows linearly in the circuits length, and the quantum regime, which can naturally allow quadratic growth. Conversely,
our analysis substantially improves the bounds on single circuit element fidelities obtained through techniques such as interleaved randomized benchmarking.
1 Thisresearch was supported by the U.S. Army Research Office through grant W911NF- 14-1-0103, CIFAR, the Government of Ontario, and the
Government of Canada through NSERC and Industry Canada.
1:03PM B52.00010 Single plane SIC-POVM tomography of double slit qubits , KAREN FONSECA-
ROMERO, EDWIN CHAPARRO, DANIELA ANGULO, Universidad Nacional de Colombia - Sede Bogota The determination of the density matrix of an
ensamble of identically prepared quantum systems by means of a series of measurements, known as quantum tomography, is optimal when, for example, the
measurement setup is simpler or when the number of copies used is minimum. We consider the problem of optimal quantum tomography, in the sense of a
minimal number of outcomes, of double slit qubits of light and matter waves using intensity measurements on a single plane. By modeling spatial qubits as
gaussian wavepackets and assuming free evolution from the preparation plane to the detection plane, we show that a judicious choice of the detection plane
and of the double slit geometry allows a symmetric, informationally complete, four-state tomography. Finally, we report possible sets of values which could be
used in actual experiments.
1:15PM B52.00011 From clocks to cloners: Catalytic transformations under covariant oper-
ations and recoverability , IMAN MARVIAN, SETH LLOYD, MIT There are various physical scenarios in which one can only implement
operations with a certain symmetry. Under such restriction, a system in a symmetry-breaking state can be used as a catalyst, e.g. to prepare another system
in a desired symmetry-breaking state. This sort of (approximate) catalytic state transformations are relevant in the context of (i) state preparation using a
bounded-size quantum clock or reference frame, where the clock or reference frame acts as a catalyst, (ii) quantum thermodynamics, where again a clock can
be used as a catalyst to prepare states which contain coherence with respect to the system Hamiltonian, and (iii) cloning of unknown quantum states, where
the given copies of state can be interpreted as a catalyst for preparing the new copies. Using a recent result of Fawzi and Renner on approximate recoverability,
we show that the achievable accuracy in this kind of catalytic transformations can be determined by a single function, namely the relative entropy of asymmetry,
which is equal to the difference between the entropy of state and its symmetrized version: if the desired state transition does not require a large increase of
this quantity, then it can be implemented with high fidelity using only symmetric operations. Our lower bound on the achievable fidelity is tight in the case of
cloners, and can be achieved using the Petz recovery map, which interestingly turns out to be the optimal cloning map found by Werner.
1:27PM B52.00012 Quantum-like approach for a wave-particle system in fluid mechanics , REMY
DUBERTRAND, MAXIME HUBERT, PETER SCHLAGHECK, NICOLAS VANDEWALLE, THIERRY BASTIN, JOHN MARTIN, Universite de Liege A
droplet bouncing on a vibrating bath can mimic, close to the Faraday instability threshold, a wave particle system called a walker. Walkers have attracted
considerable attention during the past decade due to their remarkable analogy with quantum duality. This was initiated by the pioneering experiment by Y.
Couder et al. in 2006, which reported the observation of a diffraction pattern in the angular resolved profile of walkers, which go to a single slit. While the
occurrence of this wave-like phenomenon can be qualitatively linked to the coupling of the droplet with the associated bath surface wave, a quantitative model
for the description of the motion of a droplet propelled by the surface wave in the presence of boundaries and obstacles still represents a highly difficult question.
This problem is all the more stimulating as several recent experiments have reported clear effects of the geometry on the dynamics of walking droplets. I will
present a simple model [1] inspired from quantum mechanics to model a walker in an arbitrary geometry. We propose to describe its trajectory via a Green
function approach. The Green function is associated to the Helmholtz equation with Neumann boundary conditions on the obstacle(s). [1] R. Dubertrand et
al., New J. Phys. (2016), in press
1:39PM B52.00013 Temporal Quantum Correlation in Inelastic Light Scattering from Water
, ANDRE SARAIVA, Univ Fed Rio de Janeiro, MARK KASPERCZYK, Photonics Laboratory, ETH Zurich, FILOMENO DE AGUIAR JUNIOR, Departamento
de Fsica, Universidade Federal de Minas Gerais, CASSIANO RABELO, Programa de Ps-Graduao em Engenharia Eltrica, Universidade Federal de Minas Gerais,
MARCELO SANTOS, Instituto de Fsica, Universidade Federal do Rio de Janeiro, LUKAS NOVOTNY, Photonics Laboratory, ETH Zurich, ADO JORIO,
Departamento de Fsica, Universidade Federal de Minas Gerais Water is one of the most prevalent chemicals on our planet, an integral part of both our
environment and our existence as a species. Yet it is also rich in anomalous behaviors. Here we reveal that liquid water is a novel - yet ubiquitous - source
for quantum correlated photon pairs. The photon pairs are produced through Raman scattering, and the correlations arise from the shared quantum of a
vibrational mode between the Stokes and anti-Stokes scattering events. We confirm the nonclassical nature of the produced photon pairs by showing that the
cross-correlation and autocorrelations of the signals violate a Cauchy-Schwarz inequality by over five orders of magnitude. The unprecedented degree of violating
the inequality in pure water, as well as the well-defined polarization properties of the photon pairs, points to its usefulness in quantum information.
1:51PM B52.00014 Conditional Mutual Information and Quantum Steering , ENEET KAUR, XIAOTING
WANG, MARK WILDE, Louisiana state university Quantum steering has recently been formalized in the framework of a resource theory of steering, and
several quantifiers have already been introduced. We propose the intrinsic steerability as an information-theoretic quantifier of steering that uses conditional
mutual information to measure the deviation of a given assemblage from an assemblage having a local hidden-state model. We prove that this quantifier is a
steering monotone (i.e., it is faithful, convex, and non-increasing under one-way local operations and classical communication). This suggests that the intrinsic
steerability should find applications in protocols where steering is relevant. We then consider a restricted version of intrinsic steerability, which is a steering
monotone under a restricted set of free operations. The restricted intrinsic steerability is additive with respect to tensor-product assemblages, and it is also
monogamous.
Session B53 FGSA: Stress and Strain: Mental Health and Graduate School 287 -
11:15AM B53.00001 Dealing with Depression and Anxiety as a Graduate Student and the
benefits of Reaching Out , ANDREA WELSH, Georgia Institute of Technology I have had low grain long term depression, also known as
dysthymia, since I was a student in high school. Along with that was my anxiety which was sometimes so crippling that a tiny mistake seemed like the end
of the world. As a physics Ph.D. student now, it is hard to balance taking care of my mental health with the normal stress that comes along with research,
teaching, and classes. On top of that, I have many other projects such as being the president of the Georgia Tech Society of Women in Physics, chairing the
regional APS Conference for Undergraduate Women in Physics, and being Member-at-Large of Forum of Graduate Student Affairs. Taking the first step to care
for myself was a difficult one and self-care is a process that continues to be a long and winding one. I will discuss a bit about what has and has not worked
throughout the years and how I have been able to manage and be productive despite having depression and anxiety.
11:51AM B53.00002 TBA , SIMONETTA LUITI, University of Virginia
12:27PM B53.00003 Stress and Strain: Mental Health and Graduate School , ANGELA ZALUCHA, SETI
No abstract available.
1:03PM B53.00004 Stress and Strain: Mental Health and Graduate School , VICTOR SCHWARTZ, The
Jed Foundation No abstract available.
Monday, March 13, 2017 12:00PM - 2:15PM

Session B60 Meet Your Future: An Interactive Panel on Industry Careers Marriott Balcony IJK -
12:00PM B60.00001 Meet Your Future: An Interactive Panel on Industry Careers

Session C1 DMP DCOMP: Computational Discovery and Design of Novel Materials III 260 -
Risi Condor, University of Chicago
2:30PM C1.00001 Construction of interatomic potentials for multicomponent systems with

stratified neural networks1 , SAMAD HAJINAZAR, ALEKSEY KOLMOGOROV, Binghamton University Recent application of neural net-
works (NNs) to modeling interatomic interactions has shown the learning machines encouragingly accurate performance for select elemental and multicomponent
systems. In an effort to build extended libraries of NN-based models we have introduced a hierarchical training in which NNs for multicomponent systems are
obtained by sequential fitting from the bottom up: first unaries, then binaries, and so on. Advantages of constructing NN sets with shared parameters include
acceleration of the training process and intact description of the constituent systems. In the test case of the Cu-Pd-Ag ternary and its subsystems, NNs trained
in the traditional and stratified fashions are found to have essentially identical accuracy for defect energies, phonon dispersions, formation energies, etc. The
models robustness is further illustrated via unconstrained evolutionary structure searches in which the NN is used for the local optimization of crystal unit cells.
The use of NN instead of DFT in these simulations accelerates structure prediction by several orders of magnitude. The NN module is available in the MAISE
package.
1 NSF award No. DFM-1410514
2:42PM C1.00002 High-dimensional artificial neural network potentials for boron and its ap-
plication to searching for new structures , WOOHYUN HAN, Department of Physics, Korea Advanced Institute of Science and
Technology, IN-HO LEE, 2Korea Research Institute of Standards and Science, KEEJOO CHANG, Department of Physics, Korea Advanced Institute of Science
and Technology The construction of accurate potential-energy surfaces (PES) with respect to lattice parameters and atomic coordinates is an important step
for the atomistic simulations of structural phases. Recently, artificial neural networks (ANN) have been suggested to be a promising technique for constructing
the PES of complex systems due to advantages in efficiency and accuracy, as compared to interatomic potentials and first-principles calculations. Elemental
boron exhibits a variety of allotropes consisting of icosahedra as structural units, which are attributed to the electron deficiency, compared with carbon. Thus, it
is a challenging task to generate accurate potentials for boron. In this work, we report high-dimensional ANN potentials for elemental boron, which are generated
by the Behler-Parrinello approach. The weight parameters for the ANN potentials are optimized by using the machine learning technique, and training sets are
obtained from first-principle calculations. The generated ANN potentials well reproduce the energy vs volume curves, phonon spectrum, and molecular dynamics
simulations for several known boron allotropes. We combine the ANN potentials with the conformational space annealing algorithm for global optimization and
discuss its applications.
2:54PM C1.00003 Sampling Models for Machine Learned Atomistic Potentials - The Case of
Water , AMBER MAHARAJ, University of Ontario, Institute of Technology, ISAAC TAMBLYN, University of Ontario, Institute of Technology, National
Research Council of Canada Computational restrictions on system size and accessible time scales in atomistic simulations inhibit the investigation of mesoscopic
materials. While ab initio methods provide accurate energies and forces, they are unable to efficiently sample configuration space. Classical force fields and semi
empirical methods give an efficient sampling of configuration space, but with weights and energies that differ from ab initio methods. Here we consider the
relationship between the optimal configurational sampling method and electronic structure approach for calculating total energies and forces (for the particular
case of water) of a liquid. Using the Atomic Energy Network (aenet) approach, we apply machine learning to the generation of interaction potentials of water
models such as TIP3P, TIP4P and TIP5P, and reference data from DFTB, and DFT. The use of machine learned potentials reduces the algorithmic complexity
of simulations while achieving accuracy comparable to ab initio methods. To verify the accuracy of the generated potentials, physically observable quantities
are computed and compared to ab initio and experimental data.
3:06PM C1.00004 Many-Body Tensor Representation for Machine Learning of Materials ,
MATTHIAS RUPP, Fritz Haber Institute of the Max Planck Society Computational discovery and design of novel materials requires large numbers of
accurate electronic structure calculations, whose high computational cost is a limiting factor. Machine learning can significantly reduce the number of necessary
calculations by interpolating between a set of reference calculations. For this, a numerical representation of atomistic systems that supports interpolation
is crucial. We present a many-body tensor representation that can encode both molecules and crystals, has proper mathematical structure, is invariant to
translation, rotation, and nuclear permutations, unique, continuous, differentiable, fast to compute, and exhibits excellent empirical performance on benchmark
datasets.
3:42PM C1.00005 Simulating Strongly Anharmonic and Mechanically Unstable Crystals at

Finite Temperature , JOHN C. THOMAS, ANTON VAN DER VEN, Materials Department, University of California - Santa Barbara For a
wide range of materials, linear elasticity and quasiharmonic models of lattice dynamics are either inaccurate or unphysical. In particular, these methods predict
many high-temperature crystal phases to be dynamically unstable, due to their non-convex free energies at low temperature. Unfortunately, the few theoretical
methods that go beyond simple harmonic approximations are still inadequate for rigorous and predictive simulation of most strongly anharmonic materials.
We describe a simulation framework that enables accurate first-principles prediction of finite-temperature properties of anharmonic and mechanically unstable
crystal phases. This framework relies on basis functions, constructed in terms of lattice deformation and atomic displacements, that are invariant to rigid-body
translation and rotation, as well as space-group operations of the ideal crystal. This basis set is used to specify order parameters and parameterize highly
accurate crystal Hamiltonians, which can be employed within molecular dynamics or Monte Carlo simulation to predict free energies, structural phase transitions,
and nonlinear elastic properties. We illustrate the relevance of this approach to thermoelectric semiconductors and metal hydrides.
3:54PM C1.00006 Discovery of Novel Oxides Using Machine Learning and First-Principles
Calculations , ANTOINE EMERY, LOGAN WARD, CHRIS WOLVERTON, Northwestern Univ Oxide materials are used for a variety of technologically
relevant applications such as solid oxide fuel cell, water splitting and transparent conductors. Up until now, mostly binary and simple ternary oxides have been
carefully synthesized and characterized. As a result, there are opportunities to discover new, more complex and more efficient materials for numerous applications.
As the number of possible compounds is prohibitively large to explore entirely experimentally or via first-principles calculations, we use machine learning to
reduce the number of compositions to be calculated via more costly methods such as density functional theory (DFT). We show that this approach reduces
significantly the time spent calculating unstable compounds, allowing the exploration of larger structures and wider chemical spaces. The machine learning-aided
DFT approach presented in this work also showcases a reliable framework enabling the acceleration of materials discovery.
4:06PM C1.00007 Large-scale high-throughput computer-aided discovery of advanced mate-

rials using cloud computing , TIMUR BAZHIROV, MOHAMMAD MOHAMMADI, Exabyte Inc., KEVIN DING, SERGEY BARABASH,
Intermolecular Inc. Recent advances in cloud computing made it possible to access large-scale computational resources completely on-demand in a rapid
and efficient manner. When combined with high fidelity simulations, they serve as an alternative pathway to enable computational discovery and design of
new materials through large-scale high-throughput screening. Here, we present a case study for a cloud platform implemented at Exabyte Inc. We perform
calculations to screen lightweight ternary alloys for thermodynamic stability. Due to the lack of experimental data for most such systems, we rely on theoretical
approaches based on first-principle pseudopotential density functional theory. We calculate the formation energies for a set of ternary compounds approximated
by special quasirandom structures. During an example run we were able to scale to 10,656 CPUs within 7 minutes from the start, and obtain results for 296
compounds within 38 hours. The results indicate that the ultimate formation enthalpy of ternary systems can be negative for some of lightweight alloys, including
Li and Mg compounds. We conclude that compared to traditional capital-intensive approach that requires in on-premises hardware resources, cloud computing
is agile and cost-effective, yet scalable and delivers similar performance.
4:18PM C1.00008 Finding patterns, correlations, and descriptors in materials-science data

using subgroup discovery , MARIO BOLEY, BRYAN R. GOLDSMITH, Fritz Haber Institute of the Max Planck Society, JILLES VREEKEN,
Max Planck Institute for Informatics, LUCA M. GHIRINGHELLI, MATTHIAS SCHEFFLER, Fritz Haber Institute of the Max Planck Society, NOVEL MATERIALS
DISCOVERY LABORATORY (NOMAD) TEAM Data analytics applied to materials-science data often focuses on the inference of a global prediction model
for some physical or chemical property of interest for a given class of materials, such as activation barriers or binding energies. However, the underlying
mechanism for some target property could differ for different materials within a large pool of materials-science data. Consequently, a global model fitted to
the entire dataset may be difficult to interpret and may well hide or incorrectly describe the actuating physical mechanisms. In these situations, local models
would be advantageous to global models. Subgroup discovery (SGD) is presented here as a data-mining approach to find interpretable local models of a target
property in materials-science data. We first demonstrate that SGD can identify physically meaningful models that classify the crystal structures of 82 octet
binary semiconductors as either rocksalt or zincblende. The SGD framework is subsequently applied to 24 400 configurations of neutral gas-phase gold clusters
with 5 to 14 atoms to discern general patterns between geometrical and physicochemical properties.
4:30PM C1.00009 Pareto fronts for multiobjective optimization design on materials data ,
ABHIJITH GOPAKUMAR, PRASANNA BALACHANDRAN, JAMES E. GUBERNATIS, TURAB LOOKMAN, Los Alamos Natl Lab Optimizing multiple
properties simultaneously is vital in materials design. Here we apply information driven, statistical optimization strategies blended with machine learning
methods, to address multi-objective optimization tasks on materials data. These strategies aim to find the Pareto front consisting of non-dominated data points
from a set of candidate compounds with known characteristics. The objective is to find the pareto front in as few additional measurements or calculations
as possible. We show how exploration of the data space to find the front is achieved by using uncertainties in predictions from regression models. We test
our proposed design strategies on multiple, independent data sets including those from computations as well as experiments. These include data sets for Max
phases, piezoelectrics and multicomponent alloys.
4:42PM C1.00010 Lead-free Halide Perovskites via Functionality-directed Materials Screening1

, LIJUN ZHANG, DONGWEN YANG, JIAN LV, XINGANG ZHAO, Jilin University, China, JI-HUI YANG, Rice University, USA, LIPING YU, Temple University,
USA, SU-HUAI WEI, Beijing Computational Science Research Center, China, ALEX ZUNGER, University of Colorado, USA Hybrid organic-inorganic halide
perovskites with the prototype material of CH3 NH3 PbI3 have recently attracted much interest as low-cost and high-performance photovoltaic absorbers but one
would like to improve their stability and get rid of toxic Pb. We used photovoltaic-functionality-directed materials screening approach to rationally design via
first-principles DFT calculations Pb-free halide perovskites. Screening criteria involve thermodynamic and crystallographic stability, as well as solar band gaps,
light carrier effective masses, exciton binding, etc. We considered both single atomic substitutions in AMX3 normal perovskites (altering chemical constituents of
A, M and X individually) as well as double substitution of 2M into B+C in A2 BCX6 double-perovskites. Chemical trends in phase stabilities and optoelectronic
properties are discussed with some promising cases exhibiting solar cell efficiencies comparable to that of CH3 NH3 PbI3 .
1 L.Z.
founded by Recruitment Program of Global Youth Experts and National Key Research and Development Program of China, and A.Z. by DOE
EERE Sun Shot of USA
4:54PM C1.00011 Designing Semiconductor Heterostructures Using Digitally Accessible
Electronic-Structure Data , ETHAN SHAPERA, Department of Physics, UIUC, ANDRE SCHLEIFE, Department of Materials Science and
Engineering, UIUC Semiconductor sandwich structures, so-called heterojunctions, are at the heart of modern applications with tremendous societal impact:
Light-emitting diodes shape the future of lighting and solar cells are promising for renewable energy. However, their computer-based design is hampered by
the high cost of electronic structure techniques used to select materials based on alignment of valence and conduction bands and to evaluate excited state
properties. We describe, validate, and demonstrate an open source Python framework which rapidly screens existing online databases and user-provided data
to find combinations of suitable, previously fabricated materials for optoelectronic applications. The branch point energy aligns valence and conduction bands
of different materials, requiring only the bulk density functional theory band structure. We train machine learning algorithms to predict the dielectric constant,
electron mobility, and hole mobility with material descriptors available in online databases. Using CdSe and InP as emitting layers for LEDs and CH3 NH3 PbI3
and nanoparticle PbS as absorbers for solar cells, we demonstrate our broadly applicable, automated method.
5:06PM C1.00012 A Data-Driven Approach for Characterization of Ternary Al(fcc)-

Al2 Cu(tet)-Ag2 Al(hcp) Eutectic Alloys , IRMAK SARGIN, SCOTT BECKMAN, Washington State Univ We present a new
data-driven approach to characterize the microstructure of the ternary eutectic Al-Ag2 Al-Al2 Cu alloy. In this approach a range of microstructural descrip-
tors are developed and used within the PCA and PLSR analysis methods. The similarity between the ideal microstructures and those experimentally obtained are
quantified and the percentage similarity to ideal structures is used as a new means for cataloguing microstructures. This quantified comparison of the idealized
structures to the experimental ones provides insight about the microstructural evolution. Such an approach can be applied to many different areas of materials
science allowing the important relationships between microstructure and physical properties to be identified. This form of analysis allows determination of which
deviations from the ideal attributes result in variation from the ideal physical properties.
5:18PM C1.00013 Ab initio Studies of Filling-enforced Nodal Semimetals , RU CHEN, Lawrence Berkeley
National Lab; University of California, Berkeley, HOI CHUN PO, Harvard University; University of California, Berkeley, JEFFREY B. NEATON, Lawrence
Berkeley National Lab; University of California, Berkeley, ASHVIN VISHWANATH , Harvard University; University of California, Berkeley We present a new
search criterion for nodal semimetals based on electron filling and symmetries. With this new criterion, several material candidates are discovered using ab initio
calculations and experimentally characterized material databases. We discuss specific material candidates, such as filling-enforced Dirac semimetals and Dirac
nodal-line semimetals.

Session C2 DCOMP DMP SHOCK: Materials in Extremes I 261 - Ivan Oleynik, University of South Florida
2:30PM C2.00001 Novel approaches to ab-initio studies of materials at extreme conditions of

high pressure and high temperature1 , SERGEI SIMAK, Linkoping University Theoretical description of thermodynamics, phase
equilibria, and phase transitions in materials at high temperatures and pressures should include proper treatment of thermal motions of atoms. We show how
this can be done in an accurate way within the modeling based on first-principles molecular dynamics. Our novel approach is illustrated by the examples ranging
from elemental metals to superionic conductors.
1 Thesupport from Swedish Research Council (VR) (project no. 2014-4750) and the Swedish Government Strategic Research Area in Materials Science
on Functional Materials at Linkping University (Faculty Grant SFO-Mat-LiU No. 2009 00971) is acknowledged.
3:06PM C2.00002 Polymerization of sodium-doped liquid nitrogen under pressure1 , STANIMIR

BONEV, Lawrence Livermore Natl Lab, MARC CORMIER, Lawrence Livermore Natl Lab, Dalhousie Universtiy Using first-principles theory, we have
investigated the possibility of reducing the polymerization pressure of N through impurity doping. A description of structural and electronic properties leading
to an understanding of the effect of Na-doping on the polymerization phase transition will be presented. We show that it develops in three distinct stages,
commences at much lower pressure compared to the pure N system even with a small Na concentration, and there are qualitative changes in its evolution beyond
a certain Na concentration.
1 This
work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-
07NA27344
3:18PM C2.00003 The liquid-liquid phase transition in dense hydrogen1 , DAVID CEPERLEY, Univ of Illinois
- Urbana Champaign, CARLO PIERLEONI, University of LAquila, Italy, MARKUS HOLZMANN, CNRS, Grenoble, France, MIGUEL MORALES, Lawrence
Livermore National Laboratory The phase diagram of high pressure hydrogen is of great interest for fundamental research. A first-order phase transition
in the fluid phase between a molecular insulating fluid and a monoatomic metallic fluid has been long anticipated. Recent experiments reported contrasting
results about the location of the transition and theoretical results are very uncertain. We report highly accurate coupled electron-ion quantum Monte Carlo
calculations of this transition, finding results that lie between the two experimental predictions, close to that measured in diamond anvil cell experiments but
at 25-30 GPa higher pressure. The transition along an isotherm is signaled by a discontinuity in the specific volume, a sudden dissociation of the molecules, a
jump in electrical conductivity and loss of electron localization. For details see Proc. Nat. Acad. Sc. 113, 49534957, 2016.
1 Funding from DOE NA DE-NA0001789 and DE-AC52-07NA27344. Computer time from PRACE and Blue Waters.
3:30PM C2.00004 Symmetrization of Dense D2 S under Pressure1 , SAKUN DUWAL, CHOONG-SHIK YOO,
Washington State University Solid H2 S, like H2 O, is a typical hydrogen-bonded molecular crystal; yet, unlike H2 O, the stability and chemistry of dense H2 S is
substantially more complex and less understood. We have investigated the phase diagram of D2 S to 70 GPa in diamond anvil cells using confocal micro-Raman
spectroscopy. The results show the formation of polymeric D2 S (phase V) at 30 GPa at 300 K, analogous to symmetric ice-X. The formation of proton
symmetrized D2 S is evident by the characteristic single Raman peak at 460 cm1 for symmetric bending/stretching vibrational mode, analogous to that of ice
X at 730 cm1 at 76 GPa. At low temperatures, we also found the proton-ordering transitions to phase IV and VI, both of which transform to phase V at 40
GPa at 100 K. The present results indicate higher chemical stability of D2 S in contrast to the previously suggested decomposition of H2 S above 30 GPa.
1 The present study has been performed in support of National Science Foundation, Division of Materials Research (Grant No. 1203834) and CDAC.
3:42PM C2.00005 Emergence of superconductivity in doped H2 O ice at high pressure , JOSE A.
FLORES-LIVAS, University of Basel, ANTONIO SANNA, ARKADY DAVYDOV, Max-Planck Institute for Microstructure Physics , STEFAN GOEDECKER,
University of Basel, MIGUEL A.L. MARQUES, University of Halle-Wittenberg We investigate the possibility of achieving high-temperature superconductivity
in hydrides under pressure by inducing metallization of otherwise insulating phases through doping, a path previously used to render standard semiconductors
superconducting at ambient pressure. Following this idea, we study H2 O, one of the most abundant and well-studied substances, we identify nitrogen as the
most likely and promising substitution/dopant. We show that for realistic levels of doping of a few percent, the phase X of ice becomes superconducting with
a critical temperature of about 60 K at 150 GPa. In view of the vast number of hydrides that are strongly covalent bonded, but that remain insulating up to
rather large pressures, our results open a series of new possibilities in the quest for novel high-temperature superconductors.
3:54PM C2.00006 Pressure-Induced Intercalation of Solid Hydrogen into Graphite1 , JINHYUK LIM,
MINSEOB KIM, YOUNG-JAY RYU, CHOONG-SHIK YOO, Washington State University Carbon-based nanomaterials such as graphene, carbon nanotubes
and fullerenes have attracted many researchers as the promising candidates for hydrogen storages. However, the attempts have not been successful for graphite,
presumably because of a limited space between graphitic layers. Here, we present pressure-induced intercalation of solid hydrogen into graphite, as evident in
Raman spectroscopy and x-ray diffraction. Upon the solidification of hydrogen above 5.5 GPa, we found that hydrogen vibron becomes asymmetrically distorted
and develops two distinct side bands which are greatly blue-shifted. Furthermore, synchrotron x-ray diffraction data also show an abrupt increase of the c-axis
of graphite at 5.5 GPa, underscoring the intercalation of solid hydrogen into the graphite. These results have significant implication for development of 2D
hetero-layered materials at high pressures, as well as hydrogen storage in graphite at low temperature and ambient pressure.
1 The study was performed in support of NSF (Grant No. DMR-1203834) and NNSA (Grant No. DE-NA0002929).
4:06PM C2.00007 Pressure Effect on Hydrogen Tunneling and Vibrational Spectrum in -Mn
, ALEXANDER KOLESNIKOV, ANDREY PODLESNYAK, Oak Ridge National Lab, RAVIL SADYKOV, VLADIMIR ANTONOV, MICHAIL KUZOVNIKOV,
RAS, Moscow , GEORG EHLERS, GARRETT GRANROTH, Oak Ridge National Lab The pressure effect on the tunneling mode and vibrational spectra of
hydrogen in -MnH0.07 has been studied by inelastic neutron scattering. Applying hydrostatic pressure of up to 30 kbar is shown to shift both the hydrogen
optical modes and the tunneling peak to higher energies. First-principles calculations show that the potential for hydrogen in -Mn becomes overall steeper
with increasing pressure. At the same time, the barrier height and its extent in the direction of tunneling decrease and the calculations predict significant
changes of the dynamics of hydrogen in -Mn at 100 kbar, when the estimated tunneling splitting of the hydrogen ground state exceeds the barrier height.
Acknowledgments: Research at ORNL SNS was supported by the Sci. User Facilities Division, Office BES, US DOE, and was sponsored by the LDRD Program
of ORNL, managed by UT-Battelle, LLC, for the US DOE. It used resources of the Nat. Energy Res. Sci. Comp. Center, which is supported by the Office of
Sci. US DOE under Contract No. DE-AC02-05CH11231. A support by a Grant of the Program on Elementary Particle Physics, Fundamental Nuclear Physics
and Nuclear Techn. RAS is also acknowledged.
4:18PM C2.00008 Spectroscopic and structural study of LLM-172 under pressure , GUSTAV BORSTAD,
JENNIFER CIEZAK-JENKINS, U.S. Army Research Laboratory The properties of energetic materials have been investigated to permit the synthesis and
scale-up of novel energetic materials possessing low sensitivity without sacrificing performance. To this end, there have been considerable efforts expended
on the preparation of molecular crystals featuring unsaturated heterocycles with energetic functional groups such as LLM-105 and LLM-172 (BNFF-1)1 . This
permits the compounds to maintain high densities while controlling their stability and sensitivity. Due to the nature of energetic phenomena, varying pressure
(and thus density) is a valuable tool to explore the properties of these materials. We will present data on LLM-172 compressed in diamond anvil cells to 50 GPa
and characterized by Raman spectroscopy and synchrotron powder x-ray diffraction. These techniques allow for the exploration of the evolution of the structure
and bonding with pressure. In particular, we will examine the changes as the sample approaches the detonation pressure (near 34 GPa)2 .
1 A. DeHope, P. F. Pagoria, and D. Parrish, New polynitro alkylamino furazans (No. LLNL-CONF-624954), Lawrence Livermore National Laboratory
(LLNL), Livermore, CA (2013).
2 J. J. Sabatini and K. D. Oyler, Crystals 6, 5 (2016)
4:30PM C2.00009 Sound velocity of liquid FeS alloy in diamond-anvil cell via inelastic X-ray
scattering measurements , SAORI KAWAGUCHI, Japan Synch Rad Res Inst (JASRI), YOICHI NAKAJIMA, Kumamoto Univ., KEI HIROSE,
Tokyo Inst of Tech, TETSUYA KOMABAYASHI, Univ. of Edinburgh, HARUKA TATENO, Tokyo Inst of Tech, SHIGEHIKO TATENO, Okayama Univ.,
YASUHIRO KUWAYAMA, Ehime Univ., GUILLAUME MORARD, Univ. Pierre et Marie Curie, HIROSHI UCHIYAMA, SATOSHI TSUTSUI, JASRI, ALFRED
BARON, RIKEN We have developed a new method and investigated sound velocity of liquid Fe-Ni-S alloys at high pressure up to 52 GPa in both externally-
resistance-heated and laser-heated diamond-anvil cells using high-resolution inelastic X-ray scattering measurements (IXS) at SPring-8 with energy resolution
of 2.8 meV at 17.79 keV. The X-ray beam was focused to 17 m2 area by a KB focusing mirror optics. At each P -T condition, IXS spectra were collected at
different momentum transfers (Q) using an array of twelve independent analyzers. The Q range was 3.2 - 6.6 nm1 with resolution of 0.4 nm1 full width.
Each spectrum was obtained in an energy range of -30 to 40 meV. Melting of the sample was determined by angle-dispersive X-ray diffraction spectra obtained
before IXS measurements. We determined the elastic parameters of liquid Fe47 Ni28 S25 to be KSO = 95.3 (27) GPa and KSO = 3.98 (13), where KSO and
KSO are the adiabatic bulk modulus and its pressure derivative at zero pressure, when fixing the density at 5.58 g/cm3 for 1 bar and 2000 K. Both sound
velocity and density observed for the Earths outer core can be explained by adding 5.8-7.0 wt. percent sulfur in the liquid iron.
4:42PM C2.00010 Site-selective Mott Transition and Local Moment Collapse in Fe2 O3 Under
Pressure , I. LEONOV, TP III, Center for Electronic Correlations and Magnetism, Uni Augsburg, Germany & Materials Modeling and Development
Laboratory, NUST MISIS, Russia, E. GREENBERG, GSECARS, University of Chicago, Argonne, Illinois 60439, USA, G. KH. ROZENBERG, School of Physics
and Astronomy, Tel-Aviv University, Tel-Aviv, Israel, I. A. ABRIKOSOV, Department of Physics, Chemistry and Biology (IFM), Linkping Uni, Sweden &
Materials Modeling and Development Laboratory, NUST MISIS, Russia We report a combined theoretical and experimental study of the electronic and
structural properties of Fe2 O3 at pressures up to 100 GPa. On the theory side, we employ the LDA+DMFT approach for the computation of materials with
strongly interacting electrons to study the electronic structure and phase stability of Fe2 O3 near a pressure-induced Mott metal-insulator transition (MIT).
To explore structural transformations as a function of pressure, we use the experimentally determined atomic positions for the metallic and insulating phases,
respectively, and calculate the total energy as a function of volume. We find that the structural stability depends very sensitively on changes of the lattice
volume. In contrast to the classical case of Mott MIT, in which the transition concurs with a complete collapse of magnetism, we observe a new scenario of
Mott transition characterized by a site-selective localization of the electrons. Our results reveal the existence of a site-selective Mott phase, in which only half
of the Fe sites is metallic, while the rest remain insulating. Above 50 GPa, Fe2 O3 is a strongly correlated metal with large band renormalizations near the Fermi
level.
4:54PM C2.00011 Effect of pressure on Zircons (ZrSiO4 ) Raman active modes: a first-
principles study , NATALYA SHEREMETYEVA, DANIELE CHERNIAK, BRUCE WATSON, VINCENT MEUNIER, Rensselaer Polytechnic Institute
Zircon is a mineral commonly found in the Earth crust. Its remarkable properties have given rise to considerable attention. This includes possible inclusion
of radioactive elements in natural samples, which allows for geochronological investigations. Subsequently, Zircon was proposed as possible host material for
radioactive waste management. Internal radiation damage in zircon leads to the destruction of its crystal structure (an effect known as metamictization) which
is subject to ongoing research. Recently, the effect of pressure and temperature on synthetic zircon has been analyzed experimentally using Raman spectroscopy
(Schmidt et al., Am. Min. 98, 643 (2013)) which led to the calibration of zircon as a pressure sensor in diamond-anvil cell experiments. While there have
been a number of theoretical studies, the effect of pressure on the Raman active modes of zircon has not been investigated theoretically. Here we present a
first-principles pressure calibration of the Raman active modes in Zircon employing density-functional theory (DFT). We find excellent quantitative agreement
of the slopes /P with the experimental ones and are able to rationalize the vs. P behavior based on the details of the vibrational modes.
5:06PM C2.00012 Particle evolution of Composition B-3 studied by time-resolved small angle
x-ray scattering , R HUBER, D PODLESAK, D DATTELBAUM, M FIRESTONE, R GUSTAVSEN, B JENSEN, B RINGSTRAND, E WATKINS, Los
Alamos National Laboratory, M BAGGE-HANSEN, R HODGIN, L LAUDERBACH, T WILLEY, T VAN BUUREN, Lawrence Livermore National Laboratory, T
GRABER, P RIGG, N SINCLAIR, Washington State University, S SEIFERT, Argonne National Laboratory Accessing various pressures and temperatures of
the carbon phase diagram through high explosive (HE) detonations, as a means of synthesis, provides an exciting opportunity to study new carbon allotropes.
Carbon allotropes in HE detonations are thought to form through collision of free carbon within the detonation cloud; however direct confirmation of real-time
product formation is limited due to experimental restraints. Time-resolved small angle x-ray scattering (TRSAXS) of in-line detonations provides information
about particle formation behind the detonation front on the 100s of nanoseconds timescale. The only set-up of its kind in the United States is at Argonne
National Laboratory at the Advanced Photon Source in the Dynamic Compression Sector (DCS). Through empirical and analytical analysis of the TRSAXS data,
parameters such as particle size and morphology can be deduced with respect to time. In the case of Composition B-3 (40% TNT/60% RDX) particle formation
morphs from spherical core-shell structure to an elongated structure at long times (2 us) under vacuum. To complete the timeline of carbon formation, the
post detonation soot is also analyzed to confirm this elongated structure as the majority carbon product. LA-UR-16-28691
5:18PM C2.00013 Kinetics of carbon clustering in detonation of high explosives: Does theory
match experiment? , KIRILL VELIZHANIN, JOSHUA COE, Los Alamos National Laboratory Chemical reactions in detonation of carbon-rich
high explosives yield solid carbon as a major constituent of the products. Efforts to theoretically describe the kinetics of carbon clustering go back to the
seminal paper by Shaw and Johnson, where it was modeled as a diffusion-limited irreversible coagulation of smaller clusters into larger ones. However, first
direct experimental observations of the kinetics of clustering yielded cluster growth one to two orders of magnitude slower than theoretical predictions. Multiple
efforts were undertaken to test and revise the basic assumptions of the model in order to achieve better agreement with experiment. In this talk I will discuss
our very recent direct experimental observations of carbon cluster growth in detonation of high explosives, based on time-resolved small-angle X-ray scattering
(TR-SAXS). I will focus on comparison of these results to simulations using the modified Shaw-Johnson model and demonstrate that these new results are in
much better agreement with the model than before. The implications of this much better agreement on our present understanding of in-detonation carbon
clustering processes and possible ways to increase the agreement between theory and experiment even further will be discussed.

Session C4 DBIO GSOFT: Physics of the Cytoskeleton II 263 - Jennifer Ross, University of Massachusetts
Amherst
2:30PM C4.00001 Assembly and control of large microtubule complexes1 , KIRILL KOROLEV, Boston
University, KEISUKE ISHIHARA, Max Planck Institute for the Physics of Complex Systems, TIMOTHY MITCHISON, Harvard Medical School Motility,
division, and other cellular processes require rapid assembly and disassembly of microtubule structures. We report a new mechanism for the formation of asters,
radial microtubule complexes found in very large cells. The standard model of aster growth assumes elongation of a fixed number of microtubules originating
from the centrosomes. However, aster morphology in this model does not scale with cell size, and we found evidence for microtubule nucleation away from
centrosomes. By combining polymerization dynamics and auto-catalytic nucleation of microtubules, we developed a new biophysical model of aster growth. The
model predicts an explosive transition from an aster with a steady-state radius to one that expands as a travelling wave. At the transition, microtubule density
increases continuously, but aster growth rate discontinuously jumps to a nonzero value. We tested our model with biochemical perturbations in egg extract
and confirmed main theoretical predictions including the jump in the growth rate. Our results show that asters can grow even though individual microtubules
are short and unstable. The dynamic balance between microtubule collapse and nucleation could be a general framework for the assembly and control of large
microtubule complexes.
1 NIH GM39565; Simons Foundation 409704; Honjo International 486 Scholarship Foundation
2:42PM C4.00002 Characterizing active cytoskeletal dynamics with magnetic microposts1 , YU

SHI, Department of Physics and Astronomy, Johns Hopkins University, STEVEN HENRY, JOHN CROCKER, Department of Chemical and Biomolecular
Engineering, Univ. of Pennsylvania, DANIEL REICH, Department of Physics and Astronomy, Johns Hopkins University Characterization of an active
matter system such as the cellular cytoskeleton requires knowledge of three frequency dependent quantities: the dynamic shear modulus, G*() describing
its viscoelasticity, the Fourier power spectrum of forces in the material due to internal force generators f (), and the spectrum of the materials active strain
fluctuations x(). Via use of PDMS micropost arrays with magnetic nanowires embedded in selected posts, we measure the local complex modulus of cells
through mechanical actuation of the magnetic microposts. The micrometer scale microposts are also used as passive probes to measure simultaneously the
frequency dependent strain fluctuations. We present data on 3T3 fibroblasts, where we find power law behavior for both the frequency dependence of cells
modulus |G()| 0.27 and the power spectrum of strain fluctuations |x()| 2 . Results for the power spectrum of active cytoskeletal stresses determined
from these two measurements, and implications of this mesoscale characterization of cytoskeletal dynamics for cellular biophysics will also be discussed.
1 Supported in part by NIH grant 1R01HL127087

2:54PM C4.00003 Emergent structures in simulations of cytoskeletal networks1 , SIMON FREEDMAN,
Univ of Chicago, SHILADITYA BANERJEE, Univ College London, GLEN HOCKY, AARON DINNER, Univ of Chicago Within a cell, ensembles of cytoskeletal
proteins with well understood microscopic interactions assemble into a wide variety of macroscopic structures that enable cell motility, division, and intracellular
transport. We use our recently developed Active Filament Network Simulation (AFiNeS) software to explore the structure and dynamics of a minimal cytoskeletal
system consisting of actin, crosslinkers, and myosin-II motors. By systematically varying the parameters of this model system, we find that we can tune between
contractile networks which drive cell motility, bundled networks capable of propagating force large distances, and polarity sorted structures, which promote
targeted intracellular transport. We show how these structures can emerge from varying both experimentally manipulatable parameters, such as myosin and
crosslinker density, and varying parameters that are not readily accessible in experiments such as the affinity of a crosslinker to actin. These results can aid in
understanding the stark mechanical diversity exhibited by cells with similar constituents, and the design of biomimetic active materials.
1 This work was supported by the DoD through the NDSEG Fellowship program and the NSF through the MRSEC program.
3:06PM C4.00004 Mechanics of Active Matter Constructed from Actomyosin , MARGARET GARDEL,
University of Chicago No abstract available.
3:42PM C4.00005 Active Alignment of Driven Copolymer Systems , LEILA FARHADI, DANIEL TODD,
VIKRANT YADAV, JENNIFER ROSS, University of massachusetts, Amherst Active matter spans length scales from macroscopic bird flocks to the sub-
cellular microscale. The cytoskeleton is a model active network of filaments that exist in all cells, playing roles in many cell functions such as cell division,
intracellular transport, and shaping the cell. Microtubules and actin are two cytoskeletal filaments that work together in cells to give shape and motility when
combined with their accessory proteins and enzymes. Microtubules can be driven in filament gliding assays via kinesin-1 motor proteins. Actin filaments can be
driven via myosin-II. Hydrolysis of ATP is the energy source for the movement of these motor driven filaments in the cell to perform their function. Prior work
has studied each of these filaments and their associate motors individually, we are interested to study both of them together in an in vitro motility assay. This
is interesting because their stiffnesses vary by several orders of magnitude, with actin being floppier (Lp 16m) and microtubules being stiffer (Lp 1mm).
We explore different patterns formed by actin and microtubule filaments above certain concentration where non-equilibrium disordered to ordered transition of
filament takes place.
3:54PM C4.00006 Tunable deformation modes shape contractility in active biopolymer net-
works , SAMANTHA STAM, SHILADITYA BANERJEE, KIM WEIRICH, SIMON FREEDMAN, AARON DINNER, MARGARET GARDEL, University of
Chicago Biological polymer-based materials remodel under active, molecular motor-driven forces to perform diverse physiological roles, such as force trans-
mission and spatial self-organization. Critical to understanding these biomaterials is elucidating the role of microscopic polymer deformations, such as stretching,
bending, buckling, and relative sliding, on material remodeling. Here, we report that the shape of motor-driven deformations can be used to identify microscopic
deformation modes and determine how they propagate to longer length scales. In cross-linked actin networks with sufficiently low densities of the motor protein
myosin II, microscopic network deformations are predominantly uniaxial, or dominated by sliding. However, longer-wavelength modes are mostly biaxial, or
dominated by bending and buckling, indicating that deformations with uniaxial shapes do not propagate across length scales significantly larger than that of
individual polymers. As the density of myosin II is increased, biaxial modes dominate on all length scales we examine due to buildup of sufficient stress to
produce smaller-wavelength buckling. In contrast, when we construct networks from unipolar, rigid actin bundles, we observe uniaxial, sliding-based contractions
on 1 to 100 m length scales. Our results demonstrate the biopolymer mechanics can be used to tune deformation modes which, in turn, control shape changes
in active materials.
4:06PM C4.00007 Tunable Magnetic Forces for Trajectory Modification of Gliding Micro-
tubules , G.B. VIEIRA, K.D. MAHAJAN, G. RUAN, C.J. DORCENA, G. NABAR, The Ohio State University, N.F. BOUXSEIN, Sandia National
Laboratory, J.J. CHALMERS, The Ohio State University, G.D. BACHAND, Sandia National Laboratory, R. SOORYAKUMAR, J.O. WINTER, The Ohio State
University Carefully engineering patterned magnetic structures provides the ability to apply directed, tunable forces to nanoscale fluid-borne objects due to the
presence of localized magnetic field gradients. Here we apply this technique to investigate dynamic control of the motion of the ATP-driven microtubules (MTs)
gliding on a kinesin-coated surface. The MTs are combined with magnetic nanoparticles and quantum dots to facilitate application of forces and fluorescent
tracking. We observe that MTs can be deflected or trapped by the magnetic structures while the ATP-driven motion persists. This manipulation technology may
be ideal for biological systems and biomedical applications because directional changes in motor-based transport are induced non-invasively, and the technique
can be scaled up to apply forces at many locations simultaneously on the same device.
4:18PM C4.00008 Effect of membrane coupling on multiple-kinesin transport , JOSEPH LOPES, University
of California, Merced, DAIL CHAPMAN, University of California, Irvine, LINDA HIRST, JING XU, University of California, Merced Molecular motor-based
transport is critical for all eukaryotic cell function and health. Although traditionally examined in the context of single motor experiments, molecular motors
often work in small teams together to transport the same cargo in vivo. Factors that control and regulate the group function of multiple motors has remained
unclear. Here we used a simple lipid bilayer to couple kinesin motors together, and used microtubule gliding assay to examine the effect of this membrane
coupling on the group function of multiple kinesin motors.
4:30PM C4.00009 Modeling motor-driven cargo transport in cytoskeletal networks1 , KEVIN CHING,
SUPRAVAT DEY, MOUMITA DAS, Rochester Inst of Tech Intracellular transport of organelles, vesicles, and other cargo by molecular motors is essential
to proper functioning of cells. Most models of cargo transport have focused on the dilute limit of a single motor moving along a single filament. In cells,
however, motors transporting cargos have to navigate crowded, space filling networks. Furthermore, cargos are rarely carried by a single motor, and motor-motor
interactions may occur during collective transport of cargos. Motivated by this, we mathematically model the transport of cargo motor complex in filamentous
networks, using a combination of analytical calculations and numerical simulations. We study cargo MSDs, and velocities as functions of mechanical properties
of the cargo and the network, as well as motor density, and motor-motor interactions. Our results may help to understand how multiple motors transport large
cargos in the cytoskeletal network.
1 This work was supported by a grant from the Moore Foundation.
4:42PM C4.00010 Analysis of Intracellular Transport by Teams of Molecular Motors , SHREYAS

BHABAN, SAURAV TALUKDAR, Univ of Minnesota - Twin Cities , DONATELLO MATERASSI, Univ of Tennesse - Knoxville, MINGANG LI, THOMAS HAYS,
MURTI SALAPAKA, Univ of Minnesota - Twin Cities Intracellular transport of cargoes, such as organelles, are enabled by nano-scale bio-mechanical agents
called motor proteins, which attach to the cargo and transport it to their destination by walking over filaments. The motors carry cargoes against load forces
that are less than their characteristic stalling force. Often transport is mediated by teams of motors, possibly of the same or different types. We develop a
semi-analytical method to analyze the emergent transport properties of motor ensembles, by investigating the relative arrangements of motors while carrying a
cargo. Study reveals that the relative configurations approach a unique steady state distribution, enforcing the robustness of the motor-cargo assembly. As the
load on the cargo increases, motors tend to cluster together. Under high loads, akin to sudden obstacles, motors assume configurations that favor immediate
cargo translocation when the load eventually subsides. Furthermore, participation by motors with varying stall forces reveals surprising results. Results indicate
that a minority of motors with altered stall forces can determine average run-length and velocity of the cargo. Such mutations are related to neurological
disorders, providing a potential insight into the onset of neuro-degeneration.
4:54PM C4.00011 Intracellular Transport of Cargo in a Sub-diffusive Environment over an
Explicit Cytoskeletal Network , BRYAN MAELFEYT, AJAY GOPINATHAN, UC Merced Intracellular transport occurs in nearly all
eukaryotic cells, where materials such as proteins, lipids, carbohydrates, and nucleic acids travel to target locations through phases of passive, diffusion-based
transport and active, motor-driven transport along filaments that make up the cells cytoskeleton.We develop a computational model of the process with
explicit cytoskeletal filament networks. In the active transport phase, cargo moves in straight lines along these filaments that are spread throughout the cell.
To model the passive transport phase of cargo in the cytoplasm, where anomalous sub-diffusion is thought to take place, we implement a continuous-time
random walk. We use this approach to provide a stepping stone to a predictive model where we can determine transport properties over a cytoskeletal network
provided by experimental images of real filaments. We illustrate our approach by modeling the transport of insulin out of the cell and determining the impact
of network geometry, anomalous sub-diffusion and motor number on the first-passage time distributions for insulin granules reaching their target destinations
on the membrane.
5:06PM C4.00012 The statistics of molecular motor trajectories on different two-dimensional

structures , S. M. ALI TABEI, FAEZEH JAHANMIRI-NEZHAD, MICHAEL MARTIN, COLTEN LASTINE, University of Northern Iowa Molecular
motors move on a complex cytoskeleton network to transport material within the cell. In this talk, we investigate different scenarios of transport on two-
dimensional network structures. We will study different statistical properties of an ensemble of simulated trajectories such as the frequency of directional
changes and diffusion statistics. We will investigate how these statistical measures depend on the geometrical properties of the underlying structure.
5:18PM C4.00013 Anomalously slow transport of large particles inside microtubules due to
slow binding , ANDREW RUTENBERG, SPENCER FARRELL, Dalhousie University Bulk and single-particle mobilities are equal in single-file diffusion
without bound immobile particles, or when the binding kinetics are sufficiently fast. However, using stochastic simulations we have found that for slow binding
kinetics there is strong anomalous slowing that depends on both binding and unbinding rates. This effect, which requires finite particle density, is distinct from
the well understood density-dependent tracer-particle diffusion seen in single-file diffusion without binding. We find strong slowing in the parameter regime
expected for luminal diffusion of the acetylation enzyme TAT1 within microtubules. We also present a scaling argument for the reduced transport at moderate
to high densities that captures the observed slowing.

Session C5 DBIO: Evolutionary Dynamics of Genomes 264 - Benjamin Greenbaum, Icahn School of Medicine,
Mount Sinai
2:30PM C5.00001 Theory of microbial genome evolution , EUGENE KOONIN, NCBI, NIH Bacteria and archaea
have small genomes tightly packed with protein-coding genes. This compactness is commonly perceived as evidence of adaptive genome streamlining caused by
strong purifying selection in large microbial populations. In such populations, even the small cost incurred by nonfunctional DNA because of extra energy and
time expenditure is thought to be sufficient for this extra genetic material to be eliminated by selection. However, contrary to the predictions of this model, there
exists a consistent, positive correlation between the strength of selection at the protein sequence level, measured as the ratio of nonsynonymous to synonymous
substitution rates, and microbial genome size. By fitting the genome size distributions in multiple groups of prokaryotes to predictions of mathematical models
of population evolution, we show that only models in which acquisition of additional genes is, on average, slightly beneficial yield a good fit to genomic data.
Thus, the number of genes in prokaryotic genomes seems to reflect the equilibrium between the benefit of additional genes that diminishes as the genome grows
and deletion bias. New genes acquired by microbial genomes, on average, appear to be adaptive. Evolution of bacterial and archaeal genomes involves extensive
horizontal gene transfer and gene loss. Many microbes have open pangenomes, where each newly sequenced genome contains more than 10% ORFans, genes
without detectable homologues in other species. A simple, steady-state evolutionary model reveals two sharply distinct classes of microbial genes, one of which
(ORFans) is characterized by effectively instantaneous gene replacement, whereas the other consists of genes with finite, distributed replacement rates. These
findings imply a conservative estimate of at least a billion distinct genes in the prokaryotic genomic universe.
3:06PM C5.00002 Statistical Physics of Population Genetics in the Low Population Size Limit
, GURINDER ATWAL, Cold Spring Harbor Laboratory The understanding of evolutionary processes lends itself naturally to theory and computation, and
the entire field of population genetics has benefited greatly from the influx of methods from applied mathematics for decades. However, in spite of all this
effort, there are a number of key dynamical models of evolution that have resisted analytical treatment. In addition, modern DNA sequencing technologies
have magnified the amount of genetic data available, revealing an excess of rare genetic variants in human genomes, challenging the predictions of conventional
theory. Here I will show that methods from statistical physics can be used to model the distribution of genetic variants, incorporating selection and spatial
degrees of freedom. In particular, a functional path-integral formulation of the Wright-Fisher process maps exactly to the dynamics of a particle in an effective
potential, beyond the mean field approximation. In the small population size limit, the dynamics are dominated by instanton-like solutions which determine the
probability of fixation in short timescales. These results are directly relevant for understanding the unusual genetic variant distribution at moving frontiers of
populations.
3:18PM C5.00003 Genome-Wide Motif Statistics are Shaped by DNA Binding Proteins over
Evolutionary Time Scales , LONG QIAN, EDO KUSSELL, New York University The composition of genomes with respect to short DNA
motifs impacts the ability of DNA binding proteins to locate and bind their target sites. Since nonfunctional DNA binding can be detrimental to cellular
functions and ultimately to organismal fitness, organisms could benefit from reducing the number of nonfunctional binding sites genome wide. Using in vitro
measurements of binding affinities for a large collection of DNA binding proteins, in multiple species, we detect a significant global avoidance of weak binding
sites in genomes. The underlying evolutionary process leaves a distinct genomic hallmark in that similar words have correlated frequencies, which we detect in
all species across domains of life. We hypothesize that natural selection against weak binding sites contributes to this process, and using an evolutionary model
we show that the strength of selection needed to maintain global word compositions is on the order of point mutation rates. Alternative contributions may come
from interference of protein-DNA binding with replication and mutational repair processes, which operates with similar rates. We conclude that genome-wide
word compositions have been molded by DNA binding proteins through tiny evolutionary steps over timescales spanning millions of generations.
3:30PM C5.00004 Mutational jackpot events generate effective frequency-dependent selection
in adapting populations1 , OSKAR HALLATSCHEK, Univ of California - Berkeley The site-frequency spectrum is one the most easily
measurable quantities that characterize the genetic diversity of a population. While most neutral models predict that site frequency spectra should decay with
increasing frequency, a high-frequency uptick has been reported in many populations. Anomalies in the high-frequency tail are particularly unsettling because the
highest frequencies can be measured with greatest accuracy. Here, we show that an uptick in the spectrum of neutral mutations generally arises when mutant
frequencies are dominated by rare jackpot events, mutational events with large descendant numbers. This leads to an effective pattern of frequency-dependent
selection (or unstable internal equilibrium at one half frequency) that causes an accumulation of high-frequency polymorphic sites. We reproduce the known
uptick occurring for recurrent hitchhiking (genetic draft) as well as rapid adaptation, and (in the future) generalize the shape of the high-frequency tail to other
scenarios that are dominated by jackpot events, such as frequent range expansions. We also tackle (in the future) the inverse approach to use the high-frequency
uptick for learning about the tail of the offspring number distribution. Positively selected alleles need to surpass, typically, an u
1 NSF Career Award (PoLS), NIH NIGMS R01, Simons Foundation
3:42PM C5.00005 Minimal-assumption inference from population-genomic data , DANIEL WEISSMAN,

Emory University, OSKAR HALLATSCHEK, UC Berkeley Samples of multiple complete genome sequences contain vast amounts of information about the
evolutionary history of populations, much of it in the associations among polymorphisms at different loci. Current methods that take advantage of this linkage
information rely on models of recombination and coalescence, limiting the sample sizes and populations that they can analyze. We introduce a method, Minimal-
Assumption Genomic Inference of Coalescence (MAGIC), that reconstructs key features of the evolutionary history, including the distribution of coalescence
times, by integrating information across genomic length scales without using an explicit model of recombination, demography or selection. Using simulated
data, we show that MAGICs performance is comparable to PSMC on single diploid samples generated with standard coalescent and recombination models.
More importantly, MAGIC can also analyze arbitrarily large samples and is robust to changes in the coalescent and recombination processes. Using MAGIC,
we show that the inferred coalescence time histories of samples of multiple human genomes exhibit inconsistencies with a description in terms of an effective
population size based on single-genome data.
3:54PM C5.00006 Diffusion and Selection in Many-Allele Range Expansions , BRYAN WEINSTEIN,
Harvard University, MAXIM LAVRENTOVICH, University of Pennsylvania, WOLFRAM MOBIUS, Eindhoven University of Technology, ANDREW MURRAY,
DAVID NELSON, Harvard University We experimentally and numerically investigate the evolutionary dynamics of four competing strains of E. coli with
differing growth rates in a range expansion. We model the population as a one-dimensional line of annihilating and coalescing random walkers with deterministic
biases due to selection. We compare experimental measurements of the average fraction, two-point correlation functions, and relative annihilation and coalescence
rates to simulation by matching a set of dimensionless parameters that collapses the dynamics of the competing strains. The model reasonably predicts our
experimental population dynamics. We find that our domain boundaries fluctuate superdiffusively per length expanded L as L1.660.05 . Our work acts as
a starting point to describe the dynamics of clonal interference in spatially structured populations when multiple mutations have arisen conferring different
selective advantages to subsets of a population.
4:06PM C5.00007 How do prokaryotic genomes evolve? , ERIK NIMWEGEN, Biozentrum, University of Basel,
Switzerland No abstract available.
4:42PM C5.00008 Coalescence of genetic lineages in range expansions with obstacles and
superdiffusive sector boundaries , DANIEL BELLER, DAVID NELSON, Harvard University In models of biological range expansions
with simple diffusive wandering of both lineages and genetic boundaries in homogeneous space, it is straightforward to calculate the time since common ancestry
for pairs of individuals at the front. However, model microbial systems such as E. coli show superdiffusive lateral wandering of genetic sector boundaries, due
to roughening of the front with time, and this behavior drastically changes the coalescence of genetic lineages. Using stepping-stone simulations, we compute
the distribution of backwards times to coalescence in range expansions with front roughening in the KPZ universality class. Genetic lineages are in this case
superdiffusive as well, resulting in an exceptionally high concentration of coalescence events in the recent past. We then introduce heterogeneities in the form of
obstacles (viewed spatially) or catastrophes of finite extent (viewed spatiotemporally). We discuss the scar-like signatures left by these obstacles/catastrophes
in the distribution of coalescence times for individuals at the front, and associated measurable genetic properties of the population.
4:54PM C5.00009 Mechanical function of proteins constrains sequence space to a low dimen-
sion: a simple physical model. , TSVI TLUSTY, Inst for Basic Science, UNIST, and Institute for Advanced Study, ALBERT LIBCHABER,
Rockefeller University, JEAN-PIERRE ECKMANN, University of Geneva DNA genes are mapped to 3D arrangements of amino acids that make functional
proteins. We will discuss this back-and-forth mapping, between the many-body physics within the protein and evolutionary forces acting on the gene. To look
into the geometry of the map, we introduce a simple physical model in which proteins are treated as amino acid networks that adapt their connectivity to evolve
a specific mechanical mode. Such large-scale conformational changes where big chunks of the protein move with respect to each other are known to be
central to the function of many proteins. We will discuss how the collective physical interaction within the proteins projects the high-dimensional sequence space
onto a low-dimensional space of mechanical modes: most of the gene records random evolution, while only a small non-random fraction is constrained by the
biophysical function. Spectral analysis reveals a strong signature of the proteins structure and function within correlation ripples that appear in the space of
DNA sequences. These findings propose a testable basic principle of the protein as amorphous matter whose dynamics encode the evolutionary learning process.
[1] Tlusty, Libchaber & Eckmann, Physical model of the sequence-to-function map of proteins (arXiv:1608.03145).
5:06PM C5.00010 The population dynamics of bacteria, phage and RM Systems. , CALIN GUET,
Institute of Science and Technoloy Austria, BRUCE LEVIN, Emory University, MAROS PLESKA, Institute of Science and Technoloy Austria Viruses drive
and mediate bacterial evolution as parasites and vectors of horizontal gene transfer, respectively. Temperate bacteriophages, defined by the ability to lysogenize
a fraction of hosts and to transmit horizontally as well as vertically in the form of prophages, frequently carry genes that increase fitness or contribute to bacterial
pathogenicity. Restriction-modification (RM) systems, which are widely diverse and ubiquitous among bacteria, can prevent infections leading to lysis, but their
effect on lysogeny is not clear. We show that RM systems prevent lytic and lysogenic infections to the same extent and therefore represent a molecular barrier
to prophage acquisition. Surprisingly, we find that this negative effect can be overcome and even reversed at the population level, as a consequence of dynamic
interactions
. between viruses, hosts and RM systems. Thus the population dynamics of bacteria carrying RM systems impacts bacterial genome-wide evolution.

Session C6 DPOLY: Thin Films - Nanocomposites and Block Copolymers 265 - Muzhou Wang,
Northwestern University
2:30PM C6.00001 Effect of Graft Polymer Architecture on the Grafted Layer Structure in
Polymer Functionalized Nanoparticles.1 , KEVIN MODICA, TYLER MARTIN, ARTHI JAYARAMAN, University of Delaware, Newark
Tailoring the physical and chemical features of the graft polymer chains in polymer functionalized nanoparticles allows one to tune the grafted layer structure
and control the assembly/dispersion of the nanoparticles. While past theoretical and experimental studies have established the underlying polymer physics in
polymer functionalized nanoparticles containing linear homopolymer grafts, much less is known about how non-linear polymer architecture impacts the grafted
layer structure. Recent advances in synthesis of polymers with complex new architectures has inspired us to look into the effect of graft polymer architecture
on the grafted layer and inter-particle interactions. In this talk, we present our recent theory and simulation studies on comb polymer grafted nanoparticles
(CPGPs). We use Langevin dynamics to investigate the effect of particle curvature, backbone grafting density, and sidechain length and spacing within comb
graft polymers on the grafted layer of a single CPGP in an implicit solvent. We also use PRISM theory to calculate the effective inter-particle interactions in
explicit solvent and linear homopolymer matrix as a function of the comb graft polymer design.
1 NSF DMR 1609543
2:42PM C6.00002 Molecular Dynamics Simulations to Determine the Effects of Copolymer Ar-
chitecture and Nanofiller Adsorption Strength on Viscoelastic Properties of Polymer Nanocom-
posites , ALEX TRAZKOVICH, The Ohio State University and Cooper Tire and Rubber Company, LISA M. HALL, The Ohio State University We
simulate a simple nanocomposite consisting of a single spherical nanoparticle surrounded by coarse-grained polymer chains. The polymers are composed of
two different monomer types, which have different interaction strengths with the nanoparticle. We examine the effect of copolymer sequence and monomer-
nanoparticle interaction strength on structure (using the monomer-nanoparticle radial distribution function) and chain relaxation times (using the polymer
end-to-end vector autocorrelation function). We also examine relaxations times as a function of distance from the nanoparticle surface in order to understand
the effect of copolymer sequence on the range and magnitude of the interphase of slowed dynamics surrounding the nanoparticle. Finally, we use the stress
autocorrelation function to calculate the dynamic storage and loss modulus, which we also measured as a function of copolymer sequence, monomer-nanoparticle
interaction strength, and distance from the nanoparticle surface. Our work is motivated by tire tread compounds, which are composed primarily of styrene-
butadiene rubber copolymer (with potentially controllable block structure) and reinforced with carbon black and/or silica nanoparticles. Our focus on local
properties near the nanoparticle surface is expected to reveal trends that are applicable to the bulk properties of these systems.
2:54PM C6.00003 Position and orientation of gold nanorods in vertical cylinder diblock copoly-
mer films , BORIS RASIN, BEN LINDSAY, XINGCHEN YE, Univ of Pennsylvania, JEFFREY METH, DuPont Co., CHRISTOPHER MURRAY, ROBERT
RIGGLEMAN, RUSSELL COMPOSTO, Univ of Pennsylvania The location and orientation of gold nanorods (AuNRs) in diblock copolymer films with a
vertical cylinder morphology was studied. Poly(styrene-b-2-vinylpyridine) (PS-b-P2VP) films containing AuNRs grafted with P2VP were prepared and solvent
annealed. The solvent annealed films had a microdomain structure of vertical P2VP cylinders in a PS matrix. Nanocomposites (NCs) were prepared with 70
nm x 12 nm and 101 nm x 16 nm AuNRs. For NCs prepared with the shorter and thinner AuNRs, NRs near the surface were found to mainly align parallel
to the surface. The AuNRs either bridged two neighboring P2VP cylinders or collocated on top of one P2VP cylinder. For NCs prepared with the longer and
thicker AuNRs, the NRs mainly bridged adjacent P2VP cylinders. For greater insight into the system SCFT simulations were used to compare the free energy
differences between vertically aligned, bridging and isolated NR positions. In agreement with experiments, simulations demonstrate that the lowest free energy
corresponds to NRs that span two cylinders. These simulations also show the expected behavior of the P2VP domains beneath the NR and provide guidance
for selecting NR dimensions that would result in vertical orientation.
3:06PM C6.00004 Self-Assembled Nanorods and Nanoplates in Polymer Nanocomposite Films1

, RUSSELL COMPOSTO, University of Pennsylvania Polymer nanocomposite (PNC) films combine the processibility of polymers with the functional
properties, such as electrical conductivity, toughness and transparency, imparted by the type and dispersion nanoparticle. In this work we investigate the
assembly of polymer grafted gold nanorods (NRs) in homopolymer and block copolymer films. By tuning brush and matrix molecular weight, the dispersion and
alignment (side by side versus end-to-end) of NRs is tailored to control the optical properties, such as a blue or red shift in the surface plasmon resonance (SPR).
Simulations to predict thermodynamic conditions for dispersion/aggregation are presented. Moreover, mixed brushes and bimodal brush lengths grafted to NRs
are shown to improve dispersion and self consistent field calculations provide insight into the thermodynamic driving force for this behavior. The dispersion
of upconverting nanoplates in homopolymer films is also presented. Using cylindrical block copolymer films, NRs locate at the surface and span neighboring
vertical domains. Simulations provide a thermodynamic explanation for the preferential location of NRs as a function of length. Finally, a short discussion of
nanoparticle dynamics in crowded and confined systems concludes this presentation.
1 NSF DMR-1507713, NSF MWN DMR-1210379, and NSF PIRE OISE-1545884.
3:42PM C6.00005 Self-assembly of Polymer-Grafted Magnetic Nanoparticles in Solutions and

at Interfaces1 , SIQI LIU, TSENGMING CHOU, PINAR AKCORA, Stevens Institute of Technology We will present the effect of increasing dipolar
interactions on the morphology diagram of polystyrene-grafted iron oxide nanoparticles. Uniformity in grafting (attaching chains symmetrically on spherical
particles) has important consequences on the aggregation state of large nanoparticles in solution. We will discuss the stability of polymer-grafted magnetic
nanoparticles in solution prepared by grafting-to and -from methods, and compare the aggregation states (i.e. lattice framework, well-dispersed) of particles in
solvent-cast films. Our results suggest that polymer-grafted particles prepared by grafting-to method aggregate and form a lattice framework. Non-aggregated
and stable colloidal solutions are observed with the particles prepared by grafting-from method, which is attributed to the non-uniform distribution of tethered
chains on particle surfaces. Moreover, the organization of grafted particles at liquid-air interfaces, and their spatial arrangement and packing with the application
of oscillating magnetic fields will be discussed.
1 We acknowledge financial support from NSF-DMR CAREER grant (1048865) and REU Supplement (1235775)
3:54PM C6.00006 Block copolymer patterning by localized magnetic field screening.1 , MANESH
GOPINADHAN, YOUNGWOO CHOO, Yale Univ, LALIT MAHAJAN, DENNIS NDAYA, RAJESWARI KASI, University of Connecticut, CHINEDUM OSUJI,
Yale Univ, YALE/UCONN COLLABORATION We demonstrate the use of low intensity magnetic fields (sub 1 tesla) to control the orientation of block
copolymer microdomains with high fidelity on short timescales. Despite the significant potential, to date, magnetic field control on BCPs was limited to the
application of large magnetic fields (>3T) generated by either super conducting or complex resistive magnets. Here we explore a facile approach wherein strong
BCP alignment by simple rare earth permanent magnets is facilitated by co-assembling small quantities of nematic liquid crystals with side chain liquid crystalline
block copolymers (LC BCPs). The resulting textured morphologies display orientational order parameters close to unity. The low field response is principally
due to a significant reduction in viscosity and the concomitant enhancement of alignment kinetics and increase in the average BCP grain size due the presence
of nematogens. Further, low field application results in localized field curvature and modulation of field intensity in the vicinity of periodic arrangements of
cobalt magnetic nanostructures enabling localized variation of block copolymer orientation. This development opens up new avenues of highly localized spatial
control of BCPs using low cost permanent magnets and nanoparticle assemblies.
1 This work was supported by NSF under DMR-1410568 and DMR-0847534.

4:06PM C6.00007 Using Block Co-Polymers to Create a Metal Oxide Hard Mask for Etching
Silicon and Silicon Dioxide , OMAR CERVANTES, Hartnell College, LUIS CASTRO, UC Santa Cruz, NOEL ARELLANO, IBM Moores
Law has been achievable using lithography techniques for decades. However, lithography techniques are getting more expensive and difficult due to the wavelength
of light and the limitations of optical systems currently used to pattern transistors. Our proposal involves using block-copolymers (BCP) to create the patterns
necessary to achieve a line width which defines the critical dimension of a transistor. BCP have been shown to create patterns with line widths around 10 to
14 nanometers. Our specific internship goal was to develop an etch-resistant metal oxide mask defined by a lamellae BCP pattern. We began the process by
creating fingerprint BCP patterns using spin casting techniques on surface of a silicon or silicon dioxide wafer. Then, we removed one of the polymers after they
have self-assembled using an oxygen plasma etch. After, the empty space was filled with a metal oxide using an atomic layer deposition (ALD) tool. Next, we
removed the top layer of metal oxide to reveal the remaining polymer block. Finally, we remove the remaining polymer block leaving behind the metal oxide
mask. This allowed us to selectively etch into the silicon or silicon dioxide. This technique can achieve spacing smaller than being used today.
4:18PM C6.00008 Preparation of PVMS-b-PMMA block copolymer with potential for oil-
water separation1 , BARAKA LWOYA, MD UDDIN, SOURAV CHATTERJEE, JULIE ALBERT, Tulane University We report herein the
synthesis of poly(vinylmethylsiloxane-block-methyl methacrylate) (PVMS-b-PMMA) by a combination of anionic synthesis of PVMS, ATRP of PMMA, and then
co-joining the end-group functionalized blocks with a click reaction. In using this combination of methods, we were able to effectively control both molecular
weight and polydispersity in polymers that were otherwise challenging to synthesize by sequential block addition. Following thin film nanostructure alignment
by either thermal or solvent annealing, exposure to UV light cross-links the siloxane copolymer block, which imparts mechanical integrity, and degrades the
sacrificial PMMA block in a single step to produce a nanoporous film. The hydrophobicity and nano-porosity of these films are desirable characteristics for their
application as membranes for oil/water separation.
1 Gulf Research Program Early-Career Research Fellowship
4:30PM C6.00009 Neutron Reflectometry and Small Angle Neutron Scattering of ABC Mik-
toarm Terpolymer Thin-Films1 , MATTHIAS M. L. ARRAS, WEIYU WANG, JYOTI P. MAHALIK, KUNLUN HONG, BOBBY G.
SUMPTER, GREGORY S. SMITH, Oak Ridge National Laboratory, SERGEY CHERNYY, Technical University of Denmark, HYEYOUNG KIM, THOMAS
P. RUSSELL, University of Massachusetts Amherst Due to the constraint of the junction point in miktoarm terpolymers, where three chains meet, ABC
miktoarm terpolymers are promising to obtain nanostructured, long-range ordered materials. We present details of the thin-film structure of ABC miktoarm
terpolymers in the poly(styrene), poly(isoprene), poly(2-vinylpyridine) (PS-PI-P2VP) system, investigated by neutron reflectometry and small angle neutron
scattering. To this end, we synthesized partially deuterated versions of the PS-PI-P2VP and investigated annealed samples, spin-coated to various thicknesses
of the bulk repeat period. Furthermore, we investigated the structural change upon selective blending with homopolymers or fullerenes. We find that thin-film
constraints on the morphology can vanish after only twice the repetition period. In addition, it is indicated that nanoparticles improve the ordering in these
systems, however, this seems to be not necessarily true for homopolymer blending.
1 This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.
4:42PM C6.00010 Non-native block copolymer nano-structures1 , KEVIN YAGER, Brookhaven National Labo-
ratory, PAWEL MAJEWSKI, University of Warsaw, ATIKUR RAHMAN, Indian Institute of Science Education and Research, Pune, AARON STEIN, GREG
DOERK, GWEN WRIGHT, CHARLES BLACK, Brookhaven National Laboratory We present emerging strategies for constructing three-dimensional nanos-
tructures whose shapes and symmetries go beyond those of the bulk equilibrium block copolymer phase diagram. Photo-thermal methods can be used to
control block copolymer ordering; ordered layers can be stacked to yield new lattice symmetries. This multi-layered ordering strategy can also be performed in a
responsive mode, where each self-assembled layer templates the ones that follow. Finally, we describe how blending allows the self-assembling film morphology
itself to be responsive to underlying guide patterns. Taken together, these new motifs represent a toolbox for constructing 3D nanostructures with symmetries
and complexity far beyond the conventional self-assembled morphologies.
1 Researchperformed at the Center for Functional Nanomaterials, a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under
Contract No. DE-SC0012704.
4:54PM C6.00011 Order enhancement in shear-aligned block copolymer thin films with solvent
vapor annealing , YE CHAN KIM, SO YOUN KIM, Ulsan Natl Inst of Sci & Tech Despite a great ability to create various nanoscale structures
of block copolymers (BCPs) through microphase separation, defects formed during the ordering process often obstruct a successful lithographic application of
BCPs. Reducing a defect density along with low line edge roughness is required for many device applications. Chemical guiding patterns has been considered;
however, it is difficult to impart long range orders. Here, we introduce a defect melting showing that significant amount of defects of BCPs in thin film can
be reduced with proper solvent annealing. Cylinder forming polystyrene-b-poly(2-vinylpyridine) is firstly shear-aligned and then exposed to the various solvents.
Grazing incidence small-angle X-ray scattering (GISAXS) and SEM image analysis were used to conduct quantitative analysis of solvent vapor annealing for
reducing defect density. GISAXS data clearly shows the appearance of high order peak and the peak sharpening with solvent vapor annealing, implying increased
grain size. We also show that solvent selectivity for blocks is important for order enhancements.
5:06PM C6.00012 Enhanced Self-Assembly Kinetics in Symmetric Ternary Block Copolymer

Blends. , GREGORY DOERK, PAWEL MAJEWSKI, AARON STEIN, KEVIN YAGER, CHARLES BLACK, Brookhaven Natl Lab, CENTER FOR FUNC-
TIONAL NANOMATERIALS TEAM In this talk, we discuss recent work investigating the kinetics of topological ordering in thin films of symmetric,
lamellae-forming polystyrene-b-poly(methyl methacrylate) (PS-PMMA) blended with equal parts of much smaller molecular weight PS and PMMA homopoly-
mers. When using thermal annealing to promote order, 50% (w/w) homopolymer blends exhibit a dramatic increase in the power law exponent for pattern
coarsening when compared to neat PS-PMMA, resulting in long-range order for short annealing times. The blends are also compatible with solvent vapor
annealing in tetrahydrofuran vapor. This enables self-assembly in 50% (w/w) homopolymer blend films comprising PS-PMMA with molecular weight >500
kg/mol where orientational correlation lengths exceed 10 times those of the neat PS-PMMA under the same conditions.
5:18PM C6.00013 Beneath the Surface: Understanding Patterns of Intra-Domain Orienta-
tional Order , ISHAN PRASAD, University of Massachusetts Amherst, YOUNGMI SEO, LISA HALL, The Ohio State University, GREGORY
GRASON, University of Massachusetts Amherst Block copolymers (BCP) self assemble into a rich spectrum of ordered phases due to asymmetry in copoly-
mer architecture. Despite extensive study of spatially-ordered composition patterns of BCP, knowledge of orientational order of chain segments that underlie
these spatial patterns is evidently missing. We show using self consistent field (SCF) theory and coarse-grained molecular dynamics (MD) simulations that,
even without explicit orientational interactions between segments, BCP exhibit generic patterns of intra-domain segment orientation, which vary both within a
given morphology and from morphology to morphology. We find that segment alignment is usually both normal and parallel to the interface within different
local regions of a BCP sub-domain. We describe principles that control relative strength and directionality of alignment in different morphologies and report
a surprising yet generic emergence of biaxial segment order in morphologies with anisotropic curved interfaces, such as cylinders and gyroid phases. Finally,
we focus our study on cholesteric textures that pervade mesochiral BCP morphologies, specifically alternating double gyroid (aDG) and helical cylinder (H*)
phases, and analyze patterns of twisted (nematic and polar) segment order within these domains.

Session C7 DCOMP DMP-DCMP DCP-DBIO: Computational Physics at the Petascale and
Beyond III 266 - Jack Deslippe, Lawerence Berkeley National Laboratory
2:30PM C7.00001 New implementations for large scale DFT and GW calculations with nu-
meric atom-centered orbital basis functions on many-core architectures1 , ALVARO VAZQUEZ MAYAGOITIA,
Argonne Leadership Computing Facility Advances in recent implementations in FHI-aims code (https://aimsclub.fhi-berlin.mpg.de/) to exploit many-core
architectures with multi-level parallelism, by combining Message Passing Interface programing and OpenMP threads, are presented. FHI-aims which is an
all-electron code and uses numeric atom-centered orbital basis was modified to effectively use thousands of cores and compute large scale electronic structure
calculations of solids and clusters. This advances enabled high-throughput and data analytic driven approaches for material discovery. Extensive benchmark
results in many-core petascale computers using DFT calculations, with dispersion corrected hybrid functionals, and GW approaches in molecular crystals are
also presented.
1 This
research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract
DE-AC02-06CH11357.
2:42PM C7.00002 A Unified Software Interface to Solve or Circumvent the Kohn-Sham Eigen-
value Problem: ELSI , VICTOR YU, WILLIAM HUHN, BJORN LANGE, VOLKER BLUM, MEMS Dept., Duke Univ., FABIANO CORSETTI,
Dept. of Materials, Imperial College London, LIN LIN, Dept. of Mathematics, UC Berkeley, JIANFENG LU, Dept. of Mathematics, Duke Univ., ALVARO
VAZQUEZ-MAYAGOITA, Argonne National Laboratory, CHAO YANG, Lawrence Berkeley National Laboratory Solving or circumventing a generalized eigen-
value problem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory (KS-DFT). This problem must be addressed by
essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software
interface, ELSI, to simplify the access to existing strategies to address the KS eigenvalue problem. Supported algorithms include the massively parallel dense
eigensolver ELPA (O(N 3 )), the orbital minimization method in libOMM (O(N 3 ) with a reduced prefactor), and the Pole EXpansion and Selected Inversion
(PEXSI) approach with lower computational complexity (at most O(N 2 )). The ELSI interface aims to simplify the implementation and optimal use of the
different strategies, by a) optional automatic selection of the correct solver depending on the specific problem; b) reasonable default parameters for a chosen
solver; and c) automatic conversion between input and internal working matrix formats. Benchmarks are shown for all-electron Hamilton and overlap matrices
for system sizes up to several thousand atoms. This work is supported by the National Science Foundation under Grant Number 1450280.
2:54PM C7.00003 Advances in Real Space Methods to Solve the Kohn-Sham Equation1 , CHALRES
LENA, JAMES R. CHELIKOWSKY, The University of Texas at Austin, ARIEL BILLER, LEEOR KRONIK, Weizmann Institute of Science We will discuss
advances in solving the Kohn-Sham equation using pseudopotentials implemented in real space. A solution is often limited by the high computational demand
in solving an eigenvalue problem at each self-consistent-field. Our code replaces the explicit eigenvalue calculations by an approximation of the desired invariant
subspace, refined with well-selected Chebyshev polynomial filters. The subspace iteration at each step is notably faster than solving a corresponding eigenproblem
by the most efficient algorithms. Moreover, the subspace iteration reaches self-consistency within roughly the same number of steps as an eigensolver-based
approach. We will discuss some advances in data partitioning. These advances include improvements to sparse matrix vector multiplication, which makes up
the large computational component of the filtering process. We demonstrate an efficient scaling of the Laplacian component to more than 108 grid points and
of the Rayleigh-Ritz component to 105 electronic states. As an application, we consider nanocrystals of silicon containing over 10,000 atoms.
1 CLand JRC acknowledge support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research
and Basic Energy Sciences DE-SC0008877.
3:06PM C7.00004 Accelerating large scale Kohn-Sham density functional theory calculations
with semi-local functionals and hybrid functionals1 , LIN LIN, University of California, Berkeley The computational cost
of standard Kohn-Sham density functional theory (KSDFT) calculations scale cubically with respect to the system size, which limits its use in large scale
applications. In recent years, we have developed an alternative procedure called the pole expansion and selected inversion (PEXSI) method [1-2]. The PEXSI
method solves KSDFT without solving any eigenvalue and eigenvector, and directly evaluates physical quantities including electron density, energy, atomic force,
density of states, and local density of states. The overall algorithm scales as at most quadratically for all materials including insulators, semiconductors and
the difficult metallic systems. The PEXSI method can be efficiently parallelized over 10,000 - 100,000 processors on high performance machines. The PEXSI
method has been integrated into a number of community electronic structure software packages such as ATK, BigDFT, CP2K, DGDFT, FHI-aims and SIESTA,
and has been used in a number of applications with 2D materials beyond 10,000 atoms [3]. The PEXSI method works for LDA, GGA and meta-GGA functionals.
The mathematical structure for hybrid functional KSDFT calculations is significantly different. I will also discuss recent progress on using adaptive compressed
exchange method for accelerating hybrid functional calculations [4]. References: [1] L. Lin, J. Lu, L. Ying, R. Car and W. E, Fast algorithm for extracting the
diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Commun. Math. Sci. 7, 755, 2009 [2] L. Lin, M. Chen,
C. Yang and L. He, Accelerating atomic orbital-based electronic structure calculation via pole Expansion and selected inversion, J. Phys. Condens. Matter 25,
295501, 2013 [3] W. Hu, L. Lin, C. Yang, J. Dai and J. Yang, Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells, Nano Lett.
16 1675, 2016 [4] L. Lin, Adaptively compressed exchange operator, J. Chem. Theory Comput. 12, 2242, 2016
1 DOE SciDAC Program, DOE CAMERA Program, LBNL LDRD, Sloan Fellowship
3:42PM C7.00005 RMG An Open Source Electronic Structure Code for Multi-Petaflops Cal-
culations , EMIL BRIGGS, WENCHANG LU, MIROSLAV HODAK, JERZY BERNHOLC, North Carolina State Univ RMG (Real-space Multigrid) is an
open source, density functional theory code for quantum simulations of materials. It solves the Kohn-Sham equations on real-space grids, which allows for natural
parallelization via domain decomposition. Either subspace or Davidson diagonalization, coupled with multigrid methods, are used to accelerate convergence.
RMG is a cross platform open source package which has been used in the study of a wide range of systems, including semiconductors, biomolecules, and
nanoscale electronic devices. It can optionally use GPU accelerators to improve performance on systems where they are available. The recently released versions
(>2.0) support multiple GPUs per compute node, have improved performance and scalability, enhanced accuracy and support for additional hardware platforms.
New versions of the code are regularly released at http://www.rmgdft.org. The releases include binaries for Linux, Windows and MacIntosh systems, automated
builds for clusters using cmake, as well as versions adapted to the major supercomputing installations and platforms. Several recent, large-scale applications of
RMG will be discussed.
3:54PM C7.00006 GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a

First-Principles All-Electron Code1 , WILLIAM PAUL HUHN, BJORN LANGE, VICTOR YU, VOLKER BLUM, MEMS Department, Duke
University, SEYONG LEE, Computer Science and Math Division, Oak Ridge National Laboratory, MINA YOON, Center for Nanophase Materials Sciences, Oak
Ridge National Laboratory Density-functional theory has been well established as the dominant quantum-mechanical computational method in the materials
community. Large accurate simulations become very challenging on small to mid-scale computers and require high-performance compute platforms to succeed.
GPU acceleration is one promising approach. In this talk, we present a first implementation of all-electron density-functional theory in the FHI-aims code for
massively parallel GPU-based platforms. Special attention is paid to the update of the density and to the integration of the Hamiltonian and overlap matrices,
realized in a domain decomposition scheme on non-uniform grids. The initial implementation scales well across nodes on ORNLs Titan Cray XK7 supercomputer
(8 to 64 nodes, 16 MPI ranks/node) and shows an overall speed up in runtime due to utilization of the K20X Tesla GPUs on each Titan node of 1.4x, with the
charge density update showing a speed up of 2x. Further acceleration opportunities will be discussed.
1 Work supported by the LDRD Program of ORNL managed by UT-Battle, LLC, for the U.S. DOE and by the Oak Ridge Leadership Computing Facility,
which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.
4:06PM C7.00007 GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code
for First Principles Calculation of the Ground State and Statistical Physics of Materials , MARKUS
EISENBACH, Oak Ridge National Laboratory The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional
theory Kohn-Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near
perfect scalability on massively parallel high performance computer architectures. We present our efforts to exploit GPUs to accelerate the LSMS code to enable
first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. Using the Cray XK7 system Titan at the Oak
Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code. This work has
been sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division and by the Office of
Advanced Scientific Computing. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the
U.S. Department of Energy under contract no. DE-AC05-00OR22725.
4:18PM C7.00008 Performance optimization of Qbox and WEST on Intel Knights Landing1 ,
HUIHUO ZHENG, CHRISTOPHER KNIGHT, Argonne National Laboratory, GIULIA GALLI, MARCO GOVONI, University of Chicago and Argonne National
Laboratory, FRANCOIS GYGI, University of California Davis We present the optimization of electronic structure codes Qbox and WEST targeting the
Intel Xeon
R PhiTM processor, codenamed Knights Landing (KNL). Qbox is an ab-initio molecular dynamicscode based on plane wave density functional theory
(DFT) and WEST is a post-DFT code for excited state calculations within many-body perturbation theory. Both Qbox and WEST employ highly scalable
algorithms which enable accurate large-scale electronic structure calculations on leadership class supercomputer platforms beyond 100,000 cores, such as Mira
and Theta at the Argonne Leadership Computing Facility. In this work, features of the KNL architecture (e.g. hierarchical memory) are explored to achieve
higher performance in key algorithms of the Qbox and WEST codes and to develop a road-map for further development targeting next-generation computing
architectures. In particular, the optimizations of the Qbox and WEST codes on the KNL platform will target efficientlarge-scale electronic structure calculations
of nanostructured materials exhibiting complex structures and prediction of their electronic and thermal properties for use in solar and thermal energy conversion
device.
1 This work was supported by MICCoM, as part of Comp. Mats. Sci. Program funded by the U.S. DOE, Office of Sci., BES, MSE Division. This
research used resources of the ALCF, which is a DOE Office of Sci. User Facility under Contract DE-AC02-06CH11357.
4:30PM C7.00009 Enabling Hybrid Density Functional Theory Based Ab Initio Molecular
Dynamics in Large-Scale Condensed-Phase Systems , JUNTENG JIA, Cornell University, ALVARO VAZQUEZ-MAYAGOITIA,
Argonne National Laboratory, ROBERT A. DISTASIO JR., Cornell University, CORNELL UNIVERSITY/ARGONNE NATIONAL LABORATORY COLLAB-
ORATION Hybrid density functional theory (DFT) provides an accurate and reliable quantum mechanical model for studying condensed-phase systems.
However, this accuracy is often accompanied by a prohibitively large computational cost associated with evaluating the exact exchange (Exx ) energy and
corresponding orbital-dependent potential. In this work, we report some of our recent theoretical and algorithmic developments that significantly reduce the
time to solution in condensed-phase hybrid DFT on modern supercomputer architectures. By utilizing maximally localized Wannier functions (MLWFs) for the
occupied orbitals, we formally reduce the computational scaling to O(N ) in the system size. By devloping novel preconditioning techniques in conjunction with
extensive code optimization/vectorization, we achieve an additional order of magnitude boost in performance when migrating from BG/Q to KNL during the
solution of the Poisson equation (the computational cornerstone of our Exx algorithm). A novel task-based distribution scheme that we have recently developed
to minimize communication overhead and maximize load balance will also be discussed as a potential strategy for ensuring favorable scalability and portability
of our algorithm to future petascale architectures.
4:42PM C7.00010 Large scale electronic structure calculations of nanosystems on supercom-

puters , LIN-WANG WANG, Lawrence Berkeley National Laboratory Using linear scaling three dimensional fragment (LS3DF) method, and running on
the Oak Ridge Leadership Computing Facility, we have studied the electronic structures of nanoscale systems with tens of thousands of atoms. The LS3DF is a
divide-and-conquer method, which divides a large system into many small fragments, and solves each fragment using quantum mechanical methods. The LS3DF
method can run on computer like Titan with tens of thousands of cores and on GPU processors. We have studied the electron localization of MoS2/MoSe2
bilayer. Such bilayer forms Moire pattern from the atomic structure point of view. We show that the electronic state can also be localized following such
atomic Moire pattern. We have also studied the wave function localization in the hybrid perovskite. We show that, the electrostatic fluctuation caused by the
random orientation of organic molecule CH3NH3 is sufficient to localize the electron wave function and significantly reduce its carrier mobility. Finally, we have
also studied various nanoscale vortices in a ferroelectric system. Such ferroelectric nanoscale structure can significantly alter the electronic structures of the
systems and change their transport properties. This work is supported by BES/SC/DOE, through the Theory of Material program (KC2301) and by INCITE
for computer time.
4:54PM C7.00011 Zirconia and its allotropes; A Quantum Monte Carlo study. , ANDREA JOKISAARI,
Northwestern University, ANOUAR BENALI, HYEONDEOK SHIN, YE LUO, ALEJANDRO LOPEZ BEZANILLA, LAURA RATCLIFF, PETER LITTLEWOOD,
OLLE HEINONEN, Argonne National Laboratory With a high strength and stability at elevated temperatures, Zirconia (zirconium dioxide) is one of the best
corrosion-resistant and refractive materials used in metallurgy, and is used in structural ceramics, catalytic converters, oxygen sensors, nuclear industry, and in
chemically passivating surfaces. The wide range of applications of ZrO2 has motivated a large number of electronic structures studies of its known allotropes
(monoclinic, tetragonal and cubic). Density Functional Theory has been successful at reproducing some of the fundamental properties of some of the allotropes,
but these results remain dependent on the specific combination of exchange-correlation functional and type of pseudopotentials, making any type of structural
prediction or defect analysis uncertain. Quantum Monte Carlo (QMC) is a many-body quantum theory solving explicitly the electronic correlations, allowing
reproducing and predicting materials properties with a limited number of controlled approximations. In this study, we use QMC to revisit the energetic stability
of Zirconias allotropes and compare our results with those obtained from density functional theory.
5:06PM C7.00012 Massively Parallel Spectrum Slicing Eigensolver for Ab Initio Calculations1
, MURAT KECELI, HONG ZHANG, Argonne National Laboratory, USA, FABIANO CORSETTI, Imperial College, UK, CARMEN CAMPOS, JOSE ROMAN,
Universitat Politecnica de Valencia, Spain, ALVARO VAZQUEZ- MAYAGOITIA, PETER ZAPOL, ALBERT WAGNER, Argonne National Laboratory, USA
Hartree-Fock or density functional theory (DFT) based methods require the self-consistent solutions of the generalized eigenvalue problem, which means solving
a similar problem many times until a convergence criteria is met. Computation of the eigensolutions (matrix diagonalization) becomes the bottleneck when the
number of basis functions reaches thousands. We developed and benchmarked a PETSc and SLEPc based sparse eigensolver suitable for such applications. The
eigensolver makes use of shift-and-invert parallel spectral transformations and we integrated this eigensolver into Siesta ab initio molecular dynamics package.
By performing DFT energy and gradient calculations for water clusters, Boron nitride films, and polyethylene; we demonstrated up to seven-fold speed-up and
better strong scaling efficiency compared to default eigensolver in Siesta. There are three main advantages of our solver compared to dense solvers: 1) reduced
memory footprint, and computational complexity (exploits sparsity) 2) less global communications (does not require fast interconnects) 3) job balance and
performance improvement at subsequent iterations. Moreover, in contrast to diagonalization free methods, it provides eigensolutions and it is applicable for
both metals and insulators.
1 DE-AC02-06CH11357, DE-AC02-05CH11231
5:18PM C7.00013 SNAP: Automated Generation of High-Accuracy Interatomic Potentials

using Quantum Data1 , AIDAN THOMPSON, MITCHELL WOOD, Sandia Natl Labs, SIMON PHILLPOT, U. of Florida Molecular dynamics
simulation is a powerful computational method for bridging between macroscopic continuum models and quantum models treating a few hundred atoms, but
it is limited by the accuracy of the interatomic potential. Sound physical and chemical understanding have led to good potentials for certain systems, but it
is difficult to extend them to new materials and properties. The solution is obvious but challenging: develop more complex potentials that reproduce large
quantum datasets. The growing availability of large data sets has made it possible to use automated machine-learning approaches for interatomic potential
development. In the SNAP approach, the interatomic potential depends on a very general set of atomic neighborhood descriptors, based on the bispectrum
components of the density projected onto the surface of the unit 3-sphere. Previously, this approach was demonstrated for tantalum, reproducing the screw
dislocation Peierls barrier. In this talk, it will be shown that the SNAP method is capable of reproducing a wide range of energy landscapes relevant to diverse
material science applications: i) point defects in indium phosphide, ii) stability of tungsten surfaces at high temperatures, and iii) formation of intrinsic defects
in uranium.
1 SandiaNational Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corp., for the U.S. Dept. of Energys National Nuclear Security Admin. under contract DE-AC04-94AL85000

Session C8 DCOMP: Quantum Many-Body Systems 2: Quantum Monte Carlo Methods 267 -
Thomas Maier, Oak Ridge National Lab
2:30PM C8.00001 Coupling quantum Monte Carlo and independent-particle calculations: self-
consistent constraint for the sign problem based on density or density matrix1 , MINGPU QIN, HAO SHI,
SHIWEI ZHANG, William & Mary Coll The vast majority of quantum Monte Carlo (QMC) calculations in interacting fermion systems require a constraint
to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable
constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to a constrained path
auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for
the next iteration. The constraint is optimized by the self-consistency between the QMC and independent-particle calculations. The approach is demonstrated
in the two-dimensional Hubbard model by accurately determining the ground state when collective modes separated by tiny energy scales are present in the
magnetic and charge correlations. Spin and charge-density wave orders are shown to exist at 1/8 doping, and their properties are characterized. Our approach
also provides an ab initio way to predict effective interaction parameters for independent-particle calculations.
1 NSF (DMR-1409510), Simons Foundation, Extreme Science and Engineering Discovery Environment (XSEDE)
2:42PM C8.00002 Exploring AFQMC Calculations in Solids and Molecules , EDGAR JOSUE LANDINEZ
BORDA, MIGUEL MORALES SILVA, Lawrence Livermore National Lab, BRENDA RUBENSTEIN COLLABORATION1 , JOHN GOMEZ COLLABORATION2
The Auxiliary Field Quantum Monte Carlo (AFQMC) [1] method has been outlined as a promising path to compute the electronic structure of strong
correlated molecules and solids [2],[3]. We explore its capabilities in a broad range of solids and molecules with different types of chemical structure and bonding.
In addition, we study the use of single and non-orthogonal multi-determinant wave functions [4] in the calculation of of the equation of state and atomization
energies of the systems studied. Overall, we finding good agreement with experimental results.\[1]Shiwei Zhang, Henry Krakauer, Phys. Rev. Lett. 90. 136401
(2003). \f0 [2] S. Zhang, Auxiliary-Field Quantum Monte Carlo for Correlated Electron Systems, Emergent Phenomena in Correlated Matter, Modeling and
Simulation Vol. 3 (2013), Edtied by E. Pavarini, E. Koch, and U. Schollwock.\f0 [3] Fengjie Ma, Wirawan Purwanto, Shiwei Zhang, and Henry Krakauer
Phys. Rev. Lett. 114, 226401 (2015)\f0 [4]Symmetry-projected wavefunctions in Quantum Monte Carlo calculations, H. Shi, C. A. Jimenez-Hoyos, R. R.
Rodrguez-Guzman, G. E. Scuseria, and S. Zhang,Phys. Rev.B 89, 125129 (2014).
1 Brown University
2 Rice University
2:54PM C8.00003 Properties of wave functions/phases on nodal hypersurfaces in electronic
structure quantum Monte Carlo , LUBOS MITAS, CODY MELTON, M. CHANDLER BENNETT, North Carolina State University
Electronic structure quantum Monte Carlo (QMC) calculations often employ fixed-node/phase approximations to eliminate the well-known fermion sign
problem(s). For real eigenstate the node is a zero locus of electron configurations in the position space, i.e., a codimension-1 hypersurface. We show several
new properties of fermionic wave functions, in particular, for real eigenstates and for phases of stationary complex eigenstates on their corresponding nodal
surfaces, as they apply for each eigenstate in the spectrum. In particular, for local potentials: a) generically, any spatial derivative of the eigenstate is itself an
eigenstate on the node with the same eigenvalue; b) trace of the eigenstate gradient is itself an exact fermionic eigenstate on the node with the same eigenvalue.
After some rearrangements related properties apply also to the eigenstate phases for inherently complex wave functions. Assuming continuity of eigenstates
low-order derivatives almost everywhere, the node accuracy significantly impacts the wave function in general, supporting recent results on origins of fixed-node
errors in QMC calculations. We further analyze the implications of these properties for accuracy of quantum Monte Carlo calculations and fixed-node/phase
approximations.
3:06PM C8.00004 Generation of soft pseudopotentials from and for correlated methods. ,
MICHAEL BENNETT, CODY MELTON, North Carolina State Univ, LUKE SHULENBURGER, Sandia National Laboratories, LUBOS MITAS, North Carolina
State Univ We study several types of soft, semilocal pseudopotential constructions based on one-body and many-body approaches. The construction is
formulated as an (inverse) optimization that can explore several types of optimization criteria, for example, matching one-particle properties such as orbital
norm-conservation/shape-consistency, reproducing excitation energies in Hartree-Fock and correlated methods and matching correlated density matrices. It is
known that, in general, this is an ill-conditioned problem where additional constraints need to be supplied to achieve converged results in a reasonably robust
manner. The constructed effective operators are tested in high accuracy correlated calculations of atoms and small molecules. By a combination of methods
we are able to obtain pseudopotentials for selected elements in the first two rows with accuracy that reproduce all-electron excitations and binding curves with
0.05-0.01 eV accuracy despite using only a very restricted number of gaussian terms in each L-channel. We therefore show that significant improvements in
accuracy of pseudopotentials are feasible and therefore provide an opportunity for an overall increase in the accuracy and efficiency of QMC methods and other
correlated approaches for valence-only calculations.
3:18PM C8.00005 A diagrammatic Monte Carlo root finding approach: The Homotopy Anal-
ysis Method applied to Dyson-Schwinger Equations , TOBIAS PFEFFER, LODE POLLET, LMU Muenchen Diagrammatic
Monte Carlo is a promising tool to study quantum many-body models. This is because it does not suffer from the exponential scaling of the sign problem
with the systems volume as it is the case in path integral Quantum Monte Carlo approaches. It is nevertheless not without its own challenges, notably the
series convergence or the inherent difficulties in sampling and storing multi-dimensional objects like 4-point vertices in the skeleton approach. In this talk, we
present the construction of a different series of diagrams for the diagrammatic Monte Carlo sampling in non-perturbative parameter regimes. The construction
is based on the expansion of a root finding algorithm applied to the Dyson-Schwinger equations in terms of rooted tree diagrams. This method can tackle
generic high-dimensional integral equations, avoids the curse of dealing with high-dimensional objects, and can be applied in the regime where a straightforward
calculation of Feynman diagrams fails to give an answer. We show results for the simple though representative example of 4 theory in non-perturbative
parameter regimes.
3:30PM C8.00006 Quantum Monte Carlo calculation of sp-bonded carbon chains: carbynes and
carbon rings , IUE GYUN HONG, JEONGHWAN AHN, HYEONHU BAE, KonKuk Univ, HYEONDEOK SHIN, Argonne National Laboratory, SUNGJIN
PARK, HOONKYUNG LEE, KonKuk Univ, ANOUAR BENALI, Argonne National Laboratory, YONGKYUNG KWON, KonKuk Univ, DEPT. OF PHYSICS,
KONKUK UNIVERSITY, SEOUL 05029, KOREA TEAM, LEADERSHIP COMPUTING FACILITY, ARGONNE NATIONAL LABORATORY, ARGONNE, IL
60439, U.S.A COLLABORATION Both density functional theory (DFT) and quantum Monte Carlo (QMC) methods have been employed to study ground
state properties of two forms of sp-bonded carbon chains: carbynes and carbon rings. According to the DFT-PBE calculations, polyyne, a carbyne structure
with alternating single and triple C-C bonds, is energetically favored by 14 meV/atom over cumulene only with double bonds. However, our QMC calculations
predict an energy difference of 88(4) meV/atom between them, clearly demonstrating that polyyne is the ground-state structure of carbyne. In the study of
carbon rings consisting of 4n and (4n+2) C atoms, DFT calculations show electrons to be delocalized even in the regime where dimerization effects should be
large. In contrast, for n4, QMC calculations indicate the greater stability of a Peierls insulator configuration over a ground state predicted by Huckels rule.
This qualitative difference between QMC and DFT results shows that many-body correlation effects taken into account by the QMC method are necessary to
accurately describe even simple carbon systems such as sp-bonded carbon chains.
3:42PM C8.00007 An accurate, compact and computationally efficient representation of or-

bitals for quantum Monte Carlo calculations1 , YE LUO, Argonne National Laboratory, KENNETH ESLER, Stone Ridge Technology
Company, PAUL KENT, Oak Ridge National Laboratory, LUKE SHULENBURGER, Sandia National Laboratories Quantum Monte Carlo (QMC) calculations
of giant molecules, surface and defect properties of solids have been feasible recently due to drastically expanding computational resources. However, with the
most computationally efficient basis set, B-splines, these calculations are severely restricted by the memory capacity of compute nodes. The B-spline coefficients
are shared on a node but not distributed among nodes, to ensure fast evaluation. A hybrid representation [1] which incorporates atomic orbitals near the ions
and B-spline ones in the interstitial regions offers a more accurate and less memory demanding description of the orbitals because they are naturally more
atomic like near ions and much smoother in between, thus allowing coarser B-spline grids. We will demonstrate the advantage of hybrid representation over
pure B-spline and Gaussian basis sets and also show significant speed-up like computing the non-local pseudopotentials with our new scheme. Moreover, we
discuss a new algorithm for atomic orbital initialization which used to require an extra workflow step taking a few days. With this work, the highly efficient
hybrid representation paves the way to simulate large size even in-homogeneous systems using QMC. [1] K.P. Esler et al., Comput. Sci. Eng. 14, 40 (2012).
1 This work was supported by the U.S. Department ofEnergy, Office of Science, Basic Energy Sciences, Computational Materials Sciences Program.
3:54PM C8.00008 The pseudo Hamiltonian approach for effective atoms in Difussion Monte
Carlo revisited1 , FERNANDO REBOREDO, JARON KROGEL, Oak Ridge National Laboratory Pseudo-Hamiltonians were initially proposed[1] as
a method for removing computationally costly core electrons from diffusion Monte Carlo (DMC) calculations with purely differential operators. The approach,
however, was largely abandoned. Pseudo-Hamiltonians were claimed to be very difficult to obtain specifically for transition elements. Instead, non-local
pseudopotentials with the standard form used in single particle electronic structure have been used with relative success using the locality and later the T-moves
approximations. However, these approximations give rise to systematic errors, in addition to the fixed-node, that largely depend on the quality of the trial wave
function used to guide the DMC run. Since pseudo-Hamiltonians do not present those localization errors, we have revisited the idea for the case of transition
metal ions. In this presentation we will discuss the cost and benefits of a pseudo-Hamiltonian treatment of the 3d Sc-Zn atomic series. [1] G. B. Bachelet, D.
M. Ceperley, and M. G. B. Chiocchetti Phys. Rev. Lett. 62, 2088 (1989).
1 Supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
4:06PM C8.00009 Variationally Optimized Slater-Jastrow Wave Functions for Constrained
Path Quantum Monte Carlo1 , JEONG-PIL SONG, LEONARD SPRAGUE, Brown Univ, CHIA-CHEN CHANG, Univ of California - Davis,
BRENDA RUBENSTEIN, Brown Univ Real space Quantum Monte Carlo techniques, such as Diffusion Monte Carlo, have long employed optimized Slater-
Jastrow wave functions as starting points for more accurate calculations. In this work, we present Constrained Path Quantum Monte Carlo calculations on the
two-dimensional Hubbard model that make use of variationally optimized Slater-Jastrow trial wave functions. The Jastrow factors employed are determined
through a stochastic optimization technique, as first pioneered for the variational optimization of tensor network states. The stability and accuracy of the
algorithm with respect to the size of the variational parameter space are assessed. The systematic and statistical errors of the CPMC results obtained are
compared to those obtained using mean field wave functions and unoptimized multideterminant expansions. We end with a discussion of how this algorithm can
be generalized to produce optimized wave functions to be used as starting points for electronic structure calculations performed with Auxiliary Field Quantum
Monte Carlo.
1 This work was supported by the US Department of Energy under Contract DE-AC52-07NA27344, 15-ERD-013.
4:18PM C8.00010 High-Performance Algorithm for Calculating Energy Level Densities in

Many-Body Systems , ROMAN SENKOV, La Guardia Comm Coll, VLADIMIR ZELEVINSKY, NSCL, Michigan State University An algorithm
using methods of statistical spectroscopy was developed for calculating level densities in quantum many-body systems. The approach is based on the ideas of
complexity and quantum chaos and does not require diagonalization of large matrices. The algorithm was applied to the calculation of nuclear level densities in
the proton-neutron formalism. This method was further improved to remove the contributions of spurious states. We show the results for some medium-mass
nuclei and compare them with the exact shell-model level density. The method can be also used to extract with good precision the ground state energy for very
large shell-model cases. The algorithm can be applied to other many-body systems with strong interaction.
4:30PM C8.00011 Maxima of many body wave functions as a way to classify and visualize
correlated physics1 , WILLIAM WHEELER, LUCAS K. WAGNER, University of Illinois at Urbana-Champaign Correlated wave functions are
difficult to visualize because of their high dimensionality. Often the effects of correlation are not strongly reflected in one particle quantities like the electron
density. Inspired by recent work by Luechow [1], we investigate whether the local maxima of wave functions can offer insight into correlated physics. We find
that even for bulk systems, the behavior of the maxima is relatively simple and offers an intuitive picture of the role of correlation in these wave functions. We
also find that the local energy is a useful quantity to use to find clusters of local maxima. These clusters allow us to classify the maxima and further understand
the wave function. [1] Luechow, J. Comput. Chem. 35, 854 (2014).
1 Funding support provided by the National Center for Supercomputing Applications.
4:42PM C8.00012 An ab initio approach to the origin of superexchange1 , ALEXANDER MUNOZ, LUCAS
K. WAGNER, University of Illinois, Urbana-Champaign The superexchange mechanism is the traditional explanation for antiferromagnetic couplings between
magnetic ions. In this theory, the energy savings within the context of a hopping model is derived from kinetic energy terms. Our study focuses on determining,
from ab initio calculations, whether the origin of interactions in magnetic systems is explainable through the conventional arguments. Using quantum Monte
Carlo, we investigate the model system (Mn-O-Mn)+2 where we will report on progress establishing the ab initio explanation for superexchange. We will focus
on elucidating the ab initio calculated correlators and the effective model energy savings that result in an antiferromagnetic interaction in this system.
1 Funding for this research was provided by the National Center for Supercomputing Applications and the College of Engineering at the University of
Illinois, Urbana-Champaign
4:54PM C8.00013 Equivalence of exchange - correlation functionals for the inhomogeneous

electron gas and jellium at finite temperature1 , JAMES DUFTY, Department of Physics, University of Florida- A common
approximation or constraint in density functional theory is based on the equivalence of exchange - correlation functionals for uniform electrons and for jellium
(uniform electrons with neutralizing background). It is shown here that this equivalence holds more generally for the inhomogeneous case as well. Related issues
of the thermodynamic limit are noted.
1 Research supported by US DOE Grant DE-SC0002139
5:06PM C8.00014 Density Waves, Sub-Gap Structures, and Translational Invariance in Cluster
Methods for cuprates , SIMON VERRET, MAXIME CHARLEBOIS, ALEXANDRE FOLEY, DAVID SNCHAL, A.-M. S. TREMBLAY, Universit de
Sherbrooke and Institut quantique Cluster Dynamical Mean-Field Theory (CDMFT) is widely used to solve the two-dimensional Hubbard model and explain
key features of high temperature superconductors (cuprates) [1]. However, it is known that this numerical method intrinsically breaks translational invariance,
a problem usually addressed through various periodization schemes [2]. Yet, in light of the massive experimental evidence for bulk density waves in cuprates,
translational-symmetry breaking seems to play an important role in any theory for the cuprates. Is it possible that artificially breaking translational invariance
may actually help CDMFT to deal with the cuprate problem? In this talk we analyze the effects of translational-symmetry breaking intrinsic to CDMFT and
find much similarity with charge-density waves and pair-density waves mean-fields. Based on this knowledge, we discuss avenues to improve CDMFT. [1]
Lichtenstein and Katsnelson PRB 62 R9283 (2000); Kotliar et al. PRL 87 186401 (2001); Maier et al. RMP 77 1027 (2005). [2] Kancharla et al. PRB 77
184516 (2008); Biroli et al. PRB 69 205108 (2004); Sakai et al. PRB 85 35102 (2012).
5:18PM C8.00015 Energy gap of neutral excitations implies vanishing charge susceptibility
, HARUKI WATANABE1 , Applied Physics Department, University of Tokyo In quantum many-body systems with a U(1) symmetry, such as the particle
number conservation and the axial spin conservation, there are two distinct types of excitations: charge-neutral excitations and charged excitations. The energy
gaps of these excitations may be independent with each other in strongly correlated systems. The static susceptibility of the U(1) charge vanishes when the
charged excitations are all gapped, but its relation to the neutral excitations is not obvious. In this talk, we show that a finite excitation gap of the neutral
excitations is, in fact, sufficient to prove that the charge susceptibility vanishes (i.e. the system is incompressible). This result gives a partial explanation on
why the celebrated quantization condition that n(S mz ) must be an integer at magnetization plateaus works even in spatial dimensions greater than one.
Ref: arXiv:1609.09543
1I am a member of Physical Society of Japan
Session C9 DPOLY: Symposium Honoring Ed Kramer - Block Copolymers, Nanoparticles, and
Conduction 268 - Rachel Segalman, University of California, Santa Barbara
2:30PM C9.00001 Orientation and Order in Shear-Aligned Thin Films of Cylinder-Forming
Block Copolymers. , RICHARD REGISTER, Princeton University The regularity and tunability of the nanoscale structure in block copolymers
makes their thin films attractive as nanolithographic templates; however, in the absence of a guiding field, self-assembly produces a polygrain structure with
no particular orientation and a high density of defects. As demonstrated in the elegant studies of Ed Kramer and coworkers, graphoepitaxy can provide local
control over domain orientation, with a dramatic reduction in defect density. Alternatively, cylindrical microdomains lying in the plane of the film can be aligned
over macroscopic areas by applying shear stress at the film surface. In non-sheared films of polystyrene-poly(n-hexylmethacrylate) diblocks, PS-PHMA, the
PS cylinder axis orientation relative to the surface switches from parallel to perpendicular as a function of film thickness; this oscillation is damped out as the
fraction of the PS block increases, away from the sphere-cylinder phase boundary. In aligned films, thicknesses which possess the highest coverage of parallel
cylinders prior to shear show the highest quality of alignment post-shear, as measured by the in-plane orientational order parameter. In well-aligned samples of
optimal thickness, the quality of alignment is limited by isolated dislocations, whose density is highest at high PS contents, and by undulations in the cylinders
trajectories, whose impact is most severe at low PS contents; consequently, polymers whose compositions lie in the middle of the cylinder-forming region exhibit
the highest quality of alignment. The dynamics of the alignment process are also investigated, and fit to a melting-recrystallization model which allows for the
determination of two key alignment parameters: the critical stress needed for alignment, and an orientation rate constant. For films containing a monolayer of
cylindrical domains, as PS weight fraction or overall molecular weight increases, the critical stress increases moderately, while the rate of alignment drastically
decreases. As the number of layers of cylinders in the film increases, the critical stress decreases modestly, while the rate remains unchanged; substrate wetting
condition has no measurable influence on alignment response. [Work of Raleigh Davis, in collaboration with Paul Chaikin.]
3:06PM C9.00002 Ordering and partitioning in vesicle forming block copolymer thin films1 ,
ANDREW PARNELL, University of Sheffield, YOHEI KAMATA, Kuraray Ltd., RICHARD JONES, University of Sheffield Cell biology routinely uses encap-
sulation processes to package a payload and transport it to a location where the payload can then be used. Synthetic polymer based liposomes (Polymersomes)
are one possible way in which we can artificially contain a molecule of interest that is protected from its surrounding environment. Encapsulation technologies at
present rely on forming a lipid vesicle and then extruding it in a solution containing the target molecule to be encapsulated. Only a small fraction is encapsulated
in this process. This is because of the complex structural formation pathway in going from individual isolated amphiphilic molecules into vesicle aggregates.
My talk will discuss strategies to overcome the formation pathways, by forming a block copolymer film with the target molecule and then solvent ordering prior
to the formation of vesicles. By studying block copolymer thin films with neutron reflectivity and ellipsometry we are able to observe partitioning and ordering
which is essential for high encapsulation efficiencies.
1 We acknowledge funding from STFC for use of the ISIS spallation neutron source
3:18PM C9.00003 Magnetic field alignment of coil-coil diblock copolymers and blends via
intrinsic chain anisotropy , YEKATERINA ROKHLENKO, Yale Univ., PAWEL MAJEWSKI, Univ. of Warsaw, STEVEN LARSON, Univ. of
Wisconsin-Madison, KEVIN YAGER, BNL, PADMA GOPALAN, Univ. of Wisconsin-Madison, APOSTOLOS AVGEROPOULOS, Univ. of Ioannina, EDWIN
CHAN, NIST, CHINEDUM OSUJI, Yale Univ. Magnetic fields can control alignment of self-assembled soft materials such as block copolymers provided there
is a suitably large magnetic susceptibility anisotropy present in the system. Recent results have highlighted the existence of a non-trivial intrinsic anisotropy in
coil-coil diblock copolymers, specifically in lamellar-forming PS-b-P4VP, which enables alignment at field strengths of a few tesla in systems lacking mesogenic
components. Alignment is predicated on correlation in the orientation of end-end vectors implied by the localization of block junctions at the microdomain
interface and is observed on cooling across the order-disorder transition in the presence of the field. For appropriate combinations of field strength and grain size,
we can leverage intrinsic chain anisotropy to magnetically direct self-assembly of many non-mesogenic systems, including other coil-coil BCPs like PS-b-PDMS
and PS-b-PMMA, blends of BCPs of disparate morphologies and MWs, and blends of BCPs with homopolymers. This is noteworthy as blends of PS-b-P4VP
with PEO provide a route to form functional materials such as nanoporous films by dissolution of PEO, or aligned ion conduction materials. We survey these
various systems using TEM and in-situ X-ray scattering to study the phase behavior and temperature-, time- and field- dependent dynamics of alignment.
3:30PM C9.00004 Connecting ion transport in polymer electrolytes across length scales , KSE-
NIA TIMACHOVA, University of California, Berkeley, LISA CIRRINCIONE, STEVEN GREENBAUM, City University of New York, Hunter College, NITASH
BALSARA, University of California, Berkeley Ion transport in polymers has been extensively studied in an attempt to improve upon the disadvantages of
conventional liquid electrolytes. We combine pulsed-field gradient NMR diffusion measurements with electrochemical transport measurements in ethylene oxide
based homo and block copolymer electrolytes in order to elucidate some of the connections between macroscopic properties like conductivity and molecular ar-
chitecture, diffusion, and electrostatic interactions. In homopolymer electrolytes, a single diffusion coefficient governs transport from the micro to the mesoscale.
In block copolymers, multiple diffusion regimes are seen at different length scales; diffusion on the microscale is faster than that on the mesoscale. In both
materials, the strength of molecular interactions dictates how these molecular diffusion coefficients connect to macroscopic transport. We discuss how molecular
interactions and diffusive processes inform bulk ion transport in polymer electrolytes.
3:42PM C9.00005 Multivalent Ion Transport in Polymers via Metal-Ligand Coordination1 ,

GABRIEL SANOJA, NICOLE SCHAUSER, CHRISTOPHER EVANS, SHUBHADITYA MAJUMDAR, RACHEL SEGALMAN, University of California, Santa
Barbara Elucidating design rules for multivalent ion conducting polymers is critical for developing novel high-performance materials for electrochemical
devices. Herein, we molecularly engineer multivalent ion conducting polymers based on metal-ligand interactions and illustrate that both segmental dynamics
and ion coordination kinetics are essential for ion transport through polymers. We present a novel statistical copolymer, poly(ethylene oxide-stat-imidazole glycidyl
ether) (i.e., PEO-stat-PIGE), that synergistically combines the structural hierarchy of PEO with the Lewis basicity of tethered imidazole ligands (xIGE =0.17)
required to coordinate a series of transition metal salts containing bis(trifluoromethylsulfonyl)imide anions. Complexes of PEO-stat-PIGE with salts exhibit a
nanostructure in which ion-enriched regions alternate with ion-deficient regions, and an ionic conductivity above 105 S/cm. Novel normalization schemes that
account for ion solvation kinetics are presented to attain a universal scaling relationship for multivalent ion transport in polymers via metal-ligand coordination.
1 AFOSR MURI program under FA9550-12-1

3:54PM C9.00006 Direct Imaging of the Electrochemical Polymerization of Polythiophenes
by In-Situ Transmission Electron Microscopy1 , DAVID MARTIN, Univ of Delaware, JINGLIN LIU, BIN WEI, CHIN-CHEN
KUO, ANIRHUDDA DUTTA, VIVEK SUBRAMANIAN, The University of Delaware, MATERIALS SCIENCE AND ENGINEERING TEAM Functionalized
poly(thiophenes) such as poly(3,4-ethylene dioxythiophene) (PEDOT) are of considerable interest for a wide variety of applications including biomedical devices
for interfacing electronic components with living tissue. The electrochemical deposition process involves oxidative polymerization of an aqueous EDOT monomer
solution, resulting in precipitation of PEDOT onto a solid electrode as the reaction continues. The detailed mechanisms of this process have remained obscure,
since it is experimentally difficult to determine local, high resolution information about the transition from the liquid precursor monomer solution to the solid
polymer product. Here, we discuss recent results from our laboratory using low dose, in-situ transmission electron microscopy with an electrochemical liquid flow
cell. This method has allowed us to quantify the nucleation and growth of droplets of PEDOT oligomers and polymers with current during the electrochemical
polymerization and solidification process. Our ongoing efforts are focused on understanding the influence of systematic variations in the composition of the
reaction medium, particularly the role of additives such as macromolecular counterions, gels, and solid particles.
1 National Science Foundation Division of Materials Research DMR-1505144
4:06PM C9.00007 Role of monomer sequence and backbone chemistry in polypeptoid copoly-
mers for marine antifouling coatings1 , ANASTASIA PATTERSON, Univ of California - Santa Barbara , BRANDON WENNING, Cornell
University, GEORGIOS RIZIS, Univ of California - Santa Barbara, DAVID CALABRESE, Cornell University, JOHN FINLAY, SOFIA FRANCO, ANTHONY
CLARE, Newcastle University, EDWARD KRAMER, Univ of California - Santa Barbara, CHRISTOPHER OBER, Cornell University, RACHEL SEGALMAN,
Univ of California - Santa Barbara The design rules elucidated in this work suggest that antifouling coatings bearing pendant peptoid side chains perform
better overall in marine fouling tests than those with peptide side chains, with extremely low attachment of N. incerta and high removal of U. linza. This
difference in performance is likely due to the lack of a hydrogen bond donor in the peptoid backbone. Furthermore, we show that the bulk polymer material of
these hierarchical coatings (based on PEO or PDMS) plays a key role in determining both surface presentation and fouling release performance. We demonstrate
these trends utilizing a modular coating based on a triblock copolymer consisting of polystyrene and a vinyl-containing midblock, to which sequence-defined
pendant oligomers (peptides or peptoids with sequences of oligo-PEO and fluoroalkyl groups) are attached via thiolene click chemistry. Surface presentation
was analyzed with X-ray photoelectron spectroscopy and captive bubble water contact angle, and antifouling performance was evaluated with attachment and
removal bioassays of the marine macroalga U. linza and diatom N. incerta.
1 NSF GRFP and ONR PECASE
4:18PM C9.00008 Reduced domain size and interfacial width in nanofilled block copolymer
films by direct immersion annealing , ALAMGIR KARIM, MELANIE LONGANECKER, ANDREY DOBRYNIN, Univ of Akron, SUSHIL
SATIJA, National Institute of Standards and Technology, JOONA BANG, Korea University Most functional applications of nanofilled block copolymers
(BCP) generally require a high loading of nanoparticles, which is difficult to achieve due to particle aggregation, slow kinetics of ordering, and disruption of block
copolymer order. We demonstrate direct immersion annealing (DIA) as a promising directed self-assembly (DSA) method to overcome these problems. DIA is
shown to fully order highly filled (Au-PSrPMMA nanoparticles) lamellar poly(styrene-b-methyl methacrylate) (PS-PMMA) BCP films, whose lamellar ordering
is practically unimpeded by filler loading. Neutron reflection (NR) further confirms that DIA sharpens the interfacial width between PS-PMMA domains. In situ
NR studies further reveal that DIA predominantly induced film ordering in a 5 mass percent anisotropic organoclay (C93A) filled PS-PMMA film in less than 30
s. In contrast, identical C93A nanofilled PS-PMMA films that were thermally annealed (19h at 160C) only exhibit partial ordering near the free surface. DIA
films also exhibit notably reduced domain soacing, resulting in 2 times the number of BCP domains.
4:30PM C9.00009 Patchy Particles of Block Copolymers from Interface-Engineered Emulsions

, KANG HEE KU, YONGJOO KIM, KAIST, GI-RA YI, Sungkyunkwan Univ., YEON SIK JUNG, BUMJOON KIM, KAIST A simple method for creating soft
patchy particles with a variety of three-dimensional shapes has been developed through the evaporation-induced assembly of polystyrene-b-poly(4-vinylpyridine)
(PS-b-P4VP) block copolymer (BCP) in an oil-in-water emulsion. Depending on the particle volume, a series of patchy particles in the shapes of snowmen,
dumbbells, triangles, tetrahedra, and raspberry can be prepared, which are then precisely tuned by modulating the interfacial interaction at the particle/water
interface using a mixture of two different surfactants. Moreover, for a given interfacial interaction, the stretching penalty of the BCPs in the patchy particles
can be systematically controlled by adding P4VP homopolymers, which decreases the number of patches of soft particles from multiple patches to a single patch
but increases the size of the patch. Calculations based on the strong segregation theory supported the experimental observation of various soft patchy particles
and identified the underlying principles of their formation with tunable 3D structures.
4:42PM C9.00010 Control of Macromolecular Architectures for Renewable Polymers: Case

Studies. , CHUANBING TANG, Univ of South Carolina The development of sustainable polymers from nature biomass is growing, but facing fierce
competition from existing petrochemical-based counterparts. Controlling macromolecular architectures to maximize the properties of renewable polymers is a
desirable approach to gain advantages. Given the complexity of biomass, there needs special consideration other than traditional design. In the presentation,
I will talk about a few case studies on how macromolecular architectures could tune the properties of sustainable bioplastics and elastomers from renewable
biomass such as resin acids (natural rosin) and plant oils.
4:54PM C9.00011 Biodegradability of poly(butylene succinate-co-butylene adipate) (PBSA)

controlled by temperature during the dried-gel process1 , HANA YAMAZAKI, TOMOKI MAEDA, ATSUSHI HOTTA,
Department of Mechanical Engineering, Keio University Currently there is a growing interest in biodegradable plastics that can be readily degraded into
H2 O and CO2 . Among them, poly(butylene succinate-co-butylene adipate)(PBSA) is one of the mechanically attractive materials that can be biodegraded by
surrounding water molecules and microorganisms after the disposal of the plastics. In order to expand the use of PBSA, the proper and effective control of the
biodegradability of PBSA should be realized. In this work, the dried-gel process of the PBSA was carefully studied considering the temperature of the process.
Three different types of dried PBSA gels were prepared at three different gel-process temperatures. From the biodegradability testing by immersing the PBSA
samples in NaOH aq., it was found that the percentage of the weight loss of the PBSA was increased, indicating that the biodegradability was enhanced as the
gel preparation temperature became lower. In fact, smaller spherocrystals were observed in PBSA dried at cooler temperature, studied by the scanning electron
microscopy (SEM). It was therefore concluded that the microstructures of PBSA could be well controlled by changing the gel preparation temperatures for the
precise control of the biodegradability of PBSA.
1 Thiswork was supported by a Grant-in-Aid for Scientific Research (A) (No. 15H02298 to A.H.) and a Grant-in-Aid for Research Activity Start-up
(No.15H06586 to T.M.) from JSPS: KAKENHI
5:06PM C9.00012 Solution Exchange Lithography: A Versatile Tool for Sequential Surface
Engineering , CHRISTIAN PESTER, KAILA MATTSON, DAVID BOTHMAN, Univ of California - Santa Barbara , DANIEL KLINGER, FU Berlin,
KENNETH LEE, EMRE DISCEKICI, BENJAPORN NARUPAI, CRAIG HAWKER, Univ of California - Santa Barbara The covalent attachment of polymers
has emerged as a viable strategy for the preparation of multi-functional surfaces. Patterned, surface-grafted polymer brushes provide spatial control over wetting,
mechanical, biological or electronic properties, and allow fabrication of intelligent substrates which selectively adapt to their environment. However, the route
towards patterned polymer brush surfaces often remains challenging, creating a demand for more efficient and less complicated fabrication strategies. We
describe the design and application of a novel experimental setup to combine light-mediated and flow chemistry for the fabrication of hierarchical surface-grafted
polymer brushes. Using light-mediated, surface initiated controlled radical polymerization and post-functionalization via well-established, and highly efficient
chemistries, polymer brush films of previously unimaginable complexity are now shown to be accessible. This methodology allows full flexibility to exchange
both lithographic photomasks and chemical environments in-situ, readily affording multidimensional thin film architectures, all from uniformly functionalized
substrates.
5:18PM C9.00013 Evaporation-Rate-Dependent Morphological Evolution of Uniform-Sized

Block Copolymer Particles , JAEMAN SHIN, Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science
and Technology (KAIST), Daejeon, 305-701 Republic of Korea, YONGJOO KIM, KAIST Institute for NanoCentury, Korea Advanced Institute of Science and
Technology (KAIST), Daejeon, 305-701 Republic of Korea, BUMJOON KIM, Department of Chemical and Biomolecular Engineering, Korea Advanced Institute
of Science and Technology (KAIST), Daejeon, 305-701 Republic of Korea, PNEL TEAM Block copolymer (BCP) self-assembly in evaporative emulsions can
lead to non-spherical particle with unique nanostructure when the emulsion surface is neutralized to the surrounding. In this work, we demonstrate that kinetic
parameter, solvent evaporation rate, can also control the shape of the polystyrene-b-polybutadiene (PS-b-PB) BCP particle. A distinct morphological transition
of the particles from ellipsoids with striped lamellae to onion-like spheres was observed as the evaporation rate was decreased, and the critical evaporation rate
for the transition was dependent on the molecular weights of PS-b-PB. Furthermore, the evaporation rate was found to affect the self-assembly orientation
of BCPs at the particle surface, which eventually determined the final structure of BCP particles. In the case of rapid evaporation, large differences between
the toluene diffusivity in PS and in PB induced BCP to align perpendicular to the particle surface. By contrast, thermodynamic effects lead BCP to assemble
parallel to the particle surface at slow evaporation.

Session C10 DPOLY: Polymer Nanocomposites - Dynamics From Segmental to Chain Scale
269 - Robert Riggleman, University of Pennsylvania
2:30PM C10.00001 Observation of Small Particle Driven Chain Disentanglements in Polymer

Nanocomposites , ERKAN SENSES, NIST NCNR / Univ of Maryland, SIYAM ANSAR, CHRISTOPHER KITCHENS, Clemson University, SURESH
NARAYANAN, Advanced Photon Source, Argonne National Lab, YIMIN MAO, NIST NCNR / Univ of Maryland, ANTONIO FARAONE, NIST NCNR We
apply neutron spin-echo spectroscopy on athermal and isotopically labeled PEO-gold nanoparticle composites to evaluate the role of particle size on single chain
dynamics at space-time resolution relevant to the segmental and the collective polymer motion in melt. We found a 25 percent increase of the reptation
tube diameter with addition of nanoparticles smaller than entanglement mesh size ( 5 nm), at a volume fraction of 20 percent. No significant effect, however,
is observed on the local segmental relaxation. The effects of decreasing topological confinement on the bulk viscoelastic behavior of the nanocomposites are
discussed along-with the rheological trends. These results provide the first direct experimental observation of particle size driven disentanglements that can
cause non-Einstein-like viscosity trends often observed in polymer nanocomposites.
2:42PM C10.00002 Unexpected Thermal Annealing Effect on the Zero-shear Viscosity of Poly-
mer Nanocomposites.1 , FEI CHEN, Boston University, KOSHU TAKATSUJI, DAN ZHAO, Columbia University, XUANJI YU, Boston University,
SANAT KUMAR, Columbia University, OPHELIA TSUI, Boston University A comprehensive study was performed on the effect of thermal annealing above
the glass transition temperature on the zero-shear viscosity, , of polymer nanocomposites (PNCs) and their host polymers. For all the specimens studied,
including neat and 4 wt% DOP plasticized PS and PMMA as well as PNCs containing bare and grafted silica nanoparticles (NP, core radii, rc = 7 and 13.3
nm), initially increased with annealing time then approached a steady-state value after 100 to 200 h. We found that this phenomenon held true regardless
of the solvent used to prepare the sample, including THF and toluene for PS and chloroform for PMMA. Moreover, the PNCs without DOP showed larger /
than their host polymers while the plasticized ones showed / 0. By correlating the viscosity measurements with the evolution of the solvent content and
average NP aggregate size in the samples, we infer that the viscosity evolutions may originate from an out-of-equilibrium chain conformation that got locked in
the samples upon preparation and relaxed only after extensive annealing.
1 We are grateful to the support of NSF through the project DMR-1310536.
2:54PM C10.00003 Modeling Hairy Nanoparticle Assemblies: Effect of Surface Adsorption

Strength on Canopy Entanglements and Dynamics , JEFFREY ETHIER, LISA M. HALL, Ohio State Univ - Columbus
Neat hairy nanoparticles (polymer-grafted nanoparticles) exhibit unique mechanical, dielectric, and optical properties while avoiding dispersion challenges found
in traditional polymer nanocomposites. On surfaces, such HNPs can form ordered arrays with controlled interparticle spacing whose properties depend on
interpenetration or entanglement of the polymer canopies. We use coarse-grained molecular dynamics (MD) simulations to model individual or small groups of
HNPs with various grafting densities, graft lengths, and surface adsorption strengths. Specifically, particles and monomers are modeled as spherical beads which
can adsorb on a flat surface; the particle diameter is ten times that of the monomer. We validate our model by comparing our height profiles to those from
recent experiments as a function of bead-surface adsorption strength. As expected, the canopy height decreases with increasing surface adsorption strength,
and the polymer spreads out to maximize its contact with the surface. For various grafting densities and graft lengths, we analyze the polymer dynamics as a
function of distance from the substrate and NP surface. We also examine the entanglement density between neighboring adsorbed HNPs.
3:06PM C10.00004 Multi-Scale Polymer Conformations Between Confining Nanoparticles ,

ERIC BAILEY, ROBERT A. RIGGLEMAN, KAREN I. WINEY, Univ of Pennsylvania The addition of nanoparticles (NPs) to a polymer matrix is known
to significantly enhance the mechanical and functional properties of the polymer. Despite recent research efforts, several structural and dynamic properties
remain mechanistically and comprehensively unknown. This is especially true in the confined regime, when the interparticle distance (ID) is on the order of the
size of the polymer chain (2Rg). Here, coarse-grained molecular dynamics simulations are used to systematically study the effect of ID on multi-scale polymer
conformations as a function of ID and chain length (spanning unentangled and entangled chains). A monolayer of NPs are hexagonally packed and placed within
bulk polymer, revealing the length scale and magnitude of perturbations caused by two or more confining NPs. When ID/2Rg>1, chains are flattened within
Rg of the NP surface and bulk conformations are retained even between NPs. This is consistent with extrapolations from previous simulations using a single
isolated particle. For ID/2Rg<1, preliminary results suggest that the perturbed chain profiles interact unexpectedly and chain-scale conformations may not be
appropriate to describe chain distortions. These conformational changes and perturbations are expected to influence dynamic properties.
3:18PM C10.00005 Enthalpic and Entropic Competition in Blends of Self-Suspended Hairy
Nanoparticles , SNEHASHIS CHOUDHURY, AKANKSHA AGRAWAL, LYNDEN ARCHER, Cornell University Self-suspended hairy nanoparticles,
where polymer chains are grafted onto nanoparticles, have attracted significant recent attention. These materials have been reported to manifest several
interesting phenomena like thermal jamming, slowing-down of polymer chain dynamics, as well as small-strain stress overshoots during start-up of steady
shear. The entropic penalty on tethered polymers produced by the requirement that they fill the space between the nanoparticle cores explain most of these
behaviors. Here, we show that the entropic attraction between tethered polymer chains can be manipulated in mixtures of hairy nanoparticles using different
polymer chemistry to design materials with unusual characteristics. Specifically, the degree of interpenetration of polymer chains can be controlled by tuning
their interaction parameter (). For SiO2 -PEG/SiO2 -PMMA blends, oscillatory rheological measurements show that the plateau modulus and yielding energy
are significantly increased, while an opposite effect is seen with SiO2 -PEG/SiO2 -PI blends. More subtle effects of this enthalpy-entropy competition are well
captured in Dielectric Spectroscopy measurements and SAXS experiments that can be used to quantify the degree of stretch and interdigitation of polymer
chains.
3:30PM C10.00006 Molecular Dynamics Simulation on Rheological and Dyanmics Properties

of Polymer Nanocomposite System With Thermal Stiffening Behaviors1 , WEI PENG, RAHMI OZISIK, PAWEL
KEBLINSKI, Rensselaer Polytechnic Institute The rheological and dynamic properties of polymer nanocomposite systems were studied via Molecular Dynamics
(MD) simulations. The current study was inspired by Senses et al. (Senses, E.; Isherwood, A.; Akcora, P. ACS Appl. Mater. Interfaces 2015, 7, 14682), where
a reversible thermal stiffening behavior was observed in nanocomposite polymers, in which the matrix chains and surfactant polymer chains on the nanofillers
showed 200 C difference in their glass transition temperatures (Tgs). The simulated systems contained nanoparticles that were grafted with high-Tg chains
mixed within a matrix of low-Tg flexible chains. The rheological and dynamic properties of this polymer nanocomposite system with two distinct morphologies,
stretched and collapsed, were studied. In stretched morphology, the grafted chains were well dispersed within the matrix, whereas in the collapsed morphology,
the grafted and the matrix chains were phase separated. Non-equilibrium MD simulation results showed that stretched systems had significantly greater storage
modulus than collapsed ones. The effects of chain length and volume fraction of grafted chains were further investigated to study the mechanism of the stiffening
observed in the stretched nanocomposite.
1 This material is based upon work supported by NSF under Grant No. CMMI-1538730
3:42PM C10.00007 Structure and Dynamics of Polymer/Polymer grafted nanoparticle

composite1 , LYNDEN ARCHER, Cornell University Addition of nanoparticles to polymers is a well-practiced methodology for augmenting vari-
ous properties of the polymer host, including mechanical strength, thermal stability, barrier properties, dimensional stability and wear resistance. Many of
these property changes are known to arise from nanoparticle-induced modification of polymer structure and chain dynamics, which are strong functions of
the dispersion state of the nanoparticles and on their relative size (D) to polymer chain dimensions (e.g. Random coil radius Rg or entanglement mesh
size a). This talk will discuss polymer nanocomposites (PNCs) comprised of Polyethylene Glycol (PEG) tethered silica nanoparticles (SiO2 -PEG) dispersed in
polymers as model systems for investigating phase stability and dynamics of PNCs. On the basis of small-angle X-ray Scattering, it will be shown that favorable
enthalpic interactions between particle-tethered chains and a polymer host provides an important mechanism for creating PNCs in which particle aggregation
is avoided. The talk will report on polymer and particle scale dynamics in these materials and will show that grafted nanoparticles well dispersed in a polymer
host strongly influence the host polymer relaxation dynamics on all timescales and the polymers in turn produce dramatic changes in the nature (from diffusive
to hyperdiffusive) and speed of nano particle decorrelation dynamics at the polymer entanglement threshold. A local viscosity model capable of explaining these
observations is discussed and the results compared with scaling theories for NP motions in polymers
1 This material is based on work supported by the National Science Foundation Award Nos. DMR-1609125 and CBET-1512297
4:18PM C10.00008 Understanding the interfacial chain dynamics of fiber-reinforced polymer

composite1 , MONOJOY GOSWAMI, JAN-MICHAEL CARRILLO, AMIT NASKAR, BOBBY SUMPTER, Oak Ridge National Lab The polymer-fiber
interface plays a major role in determining the structural and dynamical properties of fiber reinforced composite materials. We utilized LAMMPS MD package to
understand the interfacial properties at the nanoscale. Coarse-grained flexible polymer chains are introduced to compare the various structures and dynamics of
the polymer chains. Our preliminary simulation study shows that the rigidity of the polymer chain affects the interfacial morphology and dynamics of the chain on
a flat surface. In this work, we identified the immobile inter-phase morphology and relate it to rheological properties. We calculated the viscoelastic properties,
e.g., shear modulus and storage modulus, which are compared with experiments. MD simulations are used to show the variation of viscoelastic properties
with polymer volume fraction. The nanoscale segmental and chain relaxation are calculated from the MD simulations and compared to the experimental data.
These observations will be able to identify the fundamental physics behind the effect of the polymer-fiber interactions and orientation of the fiber to the overall
rheological properties of the fiber reinforced polymer matrix.
1 Funding for the project was provided by ORNLs Laboratory Directed Research and Development (LDRD) program
4:30PM C10.00009 Unexpected Decoupling of Translational and Reorientational Segmental

Dynamics in Attractive Polymer Nanocomposites , PHILIP GRIFFIN, ERIC BAILEY, University of Pennsylvania, MADHUSU-
DAN TYAGI, NIST, KAREN WINEY, University of Pennsylvania Polymer dynamics in the vicinity of an enthalpically attractive surface can be significantly
modified relative to the bulk state depending on the length scale being probed. We characterize the local segmental relaxations in attractive polymer nanocom-
posites comprising 25 nm diameter silica nanoparticles (NPs) and lightly entangled poly(2-vinyl pyridine) over a wide range of NP concentrations (up to 50 vol%)
using quasielastic neutron scattering and broadband dielectric spectroscopy. We find that the average translational diffusion coefficient of polymer segments
is strongly suppressed in these attractive PNCs (by up to a factor of five), while the average reorientational segmental relaxation times are comparatively
unaffected. Our results demonstrate that even on local intermolecular length scales, physisorbed polymer chains contain a large population of segments that
are effectively translationally bound while still undergoing a dynamically decoupled, and relatively unperturbed, reorientational segmental relaxation process.
4:42PM C10.00010 Nanostructures and nanosecond dynamics at the polymer/filler interface1
, TAD KOGA, DEBORAH BARKLEY, MAYA ENDOH, Stony Brook University, TOMOMI MASUI, HIROYUKI KISHIMOTO, Sumitomo Rubber Industries
Ltd., MICHIHIRO NAGAO, NIST/Indiana University, TAKASHI TANIGUCHI, Kyoto University We report in-situ nanostructures and nanosecond dynamics
of polybutadiene (PB) chains bound to carbon black (CB) fillers (the so-called bound polymer layer (BPL)) in polymer solutions (from dilute to concentrated
solutions). The BPL on the CB fillers were extracted by solvent leaching of a CB-filled PB compound and subsequently dispersed in deuterated toluene (a
good solvent) to label the BPL for contrast-matching small-angle neutron scattering (SANS) and neutron spin echo (NSE) techniques. The SANS results
demonstrate that the BPL is composed of two regions regardless of molecular weights of PB: the inner unswollen region of 0.5 nm thick and outer swollen
region where the polymer chains display a parabolic profile with a diffuse tail. In addition, the NSE results show that the dynamics of the swollen bound chains
in the polymer solutions can be explained by the collective dynamics, the so-called breathing mode. Intriguingly, it was also indicative that the collective
dynamics is independent of the polymer concentrations and is much faster than that predicted from the solution viscosity. We will discuss the mechanism at
the bound polymer-free polymer interface at the nanometer scale.
1 T.K. acknowledges the financial support from NSF Grant (CMMI-1332499).
4:54PM C10.00011 Linking structure and dynamics in polymer-graphene oxide nanocompos-

ites , MICHAEL WEIR, The University of Sheffield, STEPHEN BOOTHROYD, DAVID JOHNSON, Durham University, RANA ASHKAR, Oak Ridge National
Laboratory, ERKAN SENSES, NIST, STEVEN PARNELL, TU Delft, MADHU SUDAN TYAGI, ANTONIO FARAONE, NIST, RICHARD THOMPSON, KARL
COLEMAN, Durham University, NIGEL CLARKE, The University of Sheffield Graphene and related two-dimensional materials are excellent candidates as
fillers in polymer nanocomposites due to their extraordinary physical properties and high aspect ratio. The effect of the added nanoparticle upon the structure
and dynamics of the polymeric host material has a critical influence upon the final performance and properties of the composite material. High specific surface
area nanomaterials in the graphene family alter the properties of the bulk polymer at very low concentrations. Our previous structural measurements on
poly(methyl methacrylate)-graphene oxide (PMMA-GO) nanocomposites have shown reductions in polymer chain dimensions in the presence of graphene oxide
and associated reductions in chain entanglement at around 0.5 per cent by volume of GO. We now extend our studies to the dynamics of the PMMA using
quasi-elastic neutron scattering and neutron spin echo spectroscopy. We discover changes in PMMA dynamics that do not vary linearly with GO concentration.
We observe an increase in the segmental relaxation time at low GO concentration and a decrease at high GO concentration, reflecting the non-monotonic trends
seen in the structural data. We now explore simple scaling arguments to link the structural and dynamical interpretations of our system.
5:06PM C10.00012 Surface Dynamics in Polymer Nanocomposite Films1 , KYLE JOHNSON, EMMANOUIL
GLYNOS, Univ of Michigan - Ann Arbor, SURESH NARAYANAN, Advanced Photon Source-Argonne National Laboratory, GEORGIOS SAKELLARIOU,
University of Athens, PETER GREEN, University of Michigan The dynamics of supported polymer nanocomposite thin films were studied using x-ray photon
correlation spectroscopy. Measurements were performed on 50 and 200 nm films of unentangled poly(2-vinyl pyridine) (P2VP) grafted gold nanoparticles in
an unentangled P2VP host of smaller molecular weight at temperatures above the glass transition. The grafted and host chain degree of polymerization were
N =96 and P =44 respectively. The presence of the nanoparticles and their interactions with the polymer host are shown to slow down the dynamics of the film
at large thicknesses. As the film thickness h approaches the interparticle spacing lD , the dynamics become much slower due to confinement of the nanoparticles.
1 Thisresearch was supported by the National Science Foundation (NSF), Division of Materials Research (DMR-1305749). Beam time at APS-ANL was
granted under proposal GUP 37714.
5:18PM C10.00013 Interfacial Dynamics of Polymers and Influence on Viscosity in Polymer

Nanocomposites , GERALD SCHNEIDER, Louisiana State Univ - Baton Rouge Nanocomposites based on polymer melts and nanoparticles are
important for applications, such as enhanced barrier properties. Certainly, novel effects may emerge due to the high specific surface area. If polymers can adsorb
the polymer dynamics may be significantly changed. Mostly these are associated with a slowing down of the polymer motion or a layer where the segments are
immobilized. We used neutron spin echo and time-of-flight spectroscopy to track these changes. We found the segments are highly mobile, but additionally
identified considerable changes depending on the polymer, the constituents and the interaction strength. The talk reports recent results and identifies potential
impact to macroscopic properties, such as the viscosity measured by rheology.

Session C11 DPOLY: Polymers for Energy Storage and Conversion I 270 - Lisa Hall, Ohio State University
2:30PM C11.00001 Ohms Law, Batteries, and the Clean Energy Landscape , NITASH BALSARA,
University of California, Berkeley The need for creating safe electrolytes for lithium batteries is significant given the continued safety problems associated
with current lithium-ion batteries. Nonflammable polymer electrolytes offer a possible solution but the rate of lithium ion transport is too low for practical
applications. In this talk, I will discuss some of the fundamental factors that limit ion transport in polymers. Polymer electrolytes obey Ohms Law, i.e. in the
limit of small applied potentials, the current generated at steady state is proportional to the applied potential. Factors that determine the current generated
will be determined using the continuum theory of Newman. Independent measurements of ion diffusion by pulsed-field gradient NMR will also be presented.
The talk will end with a discussion of the possibility of commercializing all-solid batteries with polymer electrolytes.
3:06PM C11.00002 Elucidating the effects of blending and salt-doping in A-B/A polymer
blends for lithium-ion battery electrolytes , MELODY MORRIS, THOMAS H. EPPS, III, Univ of Delaware Block polymer (BP)
electrolytes are promising materials for improving lithium-ion battery performance and stability by decoupling ionic conductivity, modulus, and thermal properties.
To potentially increase ion mobility in the conducting domains, A-B block polymers were blended with A homopolymers and doped with a series of lithium
salts. The homopolymer distribution in the BP electrolyte was determined via neutron reflectivity, leveraging the contrast between deuterated homopolymer and
non-deuterated BP; a series of homopolymer molecular weights was employed to access both wet brush and dry brush regimes. The homopolymer distributions
were correlated to the conductivity (measured by AC impedance spectroscopy) and glass transition temperature (determined by differential scanning calorimetry)
to elucidate the effects of the blended homopolymer on physical and transport properties. Various lithium salts were used to establish the effect of the counterion
on both the homopolymer and lithium ion distribution. These combined efforts allow us to tease out the complex interplay between lithium salt counterions,
homopolymers, BPs, and their relative distributions in BP electrolytes.
3:18PM C11.00003 Salt Distribution, Domain Spacing, and Interfacial Characteristics in
Lithium Ion-Doped Block Polymer Electrolyte Films , THOMAS GARTNER, CAMERON SHELTON, MELODY MOR-
RIS, ARTHI JAYARAMAN, THOMAS EPPS, III, University of Delaware Block polymer (BP) electrolytes have significant potential for use as battery
membranes; however, to enable the design of efficient and reliable battery materials, open questions must be answered about the effects of lithium ion dopants
on BP microstructure (including domain spacing and mixing near the interface) and the distribution of lithium ions in the BP domains. In this work, X-ray
and neutron reflectometry (XRR and NR, respectively) revealed the morphological changes introduced by doping lamellar polystyrene-b-poly(oligo(oxyethylene
methacrylate)) (PS-POEM) block polymer films with various lithium salts, as well as the lithium ion distribution in the ion-conducting POEM domain. XRR
indicated swelling of both the POEM and PS domains with increasing salt content, with a corresponding decrease in the interfacial width as the salt increased
the segregation strength of the BP. However, at very high salt concentrations ([EO]:[Li] = 6:1), roughening of the film caused a slight increase in the interfacial
width. NR showed similar trends in domain spacing with salt content, and fits to the NR allow for determination of the lithium salt distribution across the POEM
domains. These results help identify the implications of doping lithium salts into BP battery membranes and inform the design of BP electrolyte materials with
controlled structure and properties.
3:30PM C11.00004 Electrochemical Characterization of Ion Transport Properties of

Poly(ethylene oxide)- and Poly(diethylene oxide-methylene oxide)-LiTFSI Electrolytes , ALEXAN-
DRA HASAN, DANIELLE PESKO, NITASH BALSARA, University of California, Berkeley Polymer electrolytes may enable the next generation of lithium-ion
batteries with improved energy density and safety. Improving battery electrolyte performance requires the optimization of three independent transport properties:
ionic conductivity, diffusion coefficient, and transference number. To gain a fundamental understanding of the relationship between monomer structure and ion
transport, we compare the electrolyte properties of two linear polyethers, poly(ethylene oxide) (PEO) and poly(diethylene oxide-methylene oxide) (2EO-MO),
mixed with bis(trifluoromethane)sulfonimide lithium salt (LiTSFI). We characterize the ion transport properties through potentiostatic methods including ac
impedance spectroscopy, restricted diffusion, and steady-state current measurements as a function of temperature and salt concentration. Results indicate that
PEO and 2EO-MO have comparable ionic conductivities, and 2EO-MO has a higher transference number throughout the entire concentration range. Impedance
measurements also suggest that 2EO-MO has a lower interfacial resistance, indicating that charge transfer at the electrode surface occurs more rapidly. Our
results suggest that monomer structure can be tuned in order to optimize ion transport properties of polymer electrolytes.
3:42PM C11.00005 Elucidating the Charge Transfer Mechanism in Radical Polymer Thin
Films , SANJOY MUKHERJEE, BRYAN BOUDOURIS, Purdue Univ The active role of polymers in organic electronics has attracted significant attention
in recent decades. Beyond conventional conjugated polymers, recently radical polymers have received a great deal of consideration by the community. Radical
polymers are redox-active macromolecules with non-conjugated backbones functionalized with persistent radical sites. Because of their nascent nature, many
open questions regarding the physics of their solid-state charge transfer mechanism still exist. In order to address these questions, well-defined radical polymers
were synthesized and blended in a manner such that there was tight control over the radical density within the conducting thin films. We demonstrate that the
systematic manipulation of the radical-to-radical spacing in open-shell macromolecules leads to exponential changes in the macroscopic electrical conductivity,
and temperature-independent charge transport behaviour. Thus, a clear picture emerges that charge transfer in radical polymers is dictated by a tunnelling
mechanism between proximal sites. This behavior is consistent with a distinct mechanism similar to redox reactions in biological media, but is unique relative
to transport in common conjugated polymers. These results constitute the first experimental insight into the mechanism of solid-state electrical conduction in
radical polymers.
3:54PM C11.00006 Impact of Cation form on Structure/Function Relationships of Perfluro-

sulfonic Acid Ionomers. , AHMET KUSOGLU, SHOUWEN SHI, MERON TESFAYE, ADAM WEBER, Energy Technologies Area, Lawrence
Berkeley Natl Lab Perfluorosulfonic-acid (PFSA) ionomers are widely used as ion-exchange solid-electrolytes in electrochemical devices, where their behavior
are influenced by the interactions among its sulfonate groups, mobile cations, and water. The properties of a PFSA depends on its hydration, which drives its
phase-separated morphology and controls the extent of sulfonate-cation interaction. Thus, cation-form and hydration collectively affect the structure/transport
relationship, yet their interplay is still not well known. To elucidate this interplay, water uptake and conductivity of cation-exchanged PFSA are studied at various
relative humidities (RHs) and in water, which are then correlated with mechanical properties and nanostructure. With increasing cation size and valence, the
modulus increases, while swelling and conductivity decreases. The extent to which the cations impact the conductivity depends on hydration; at low RH the
controlling factor is the cation (interactions), while with increasing RH, the key factor becomes water (swelling), although it is also controlled by the cations.
Changes in conductivity with cations and RH are analyzed to establish a universal conductivity-hydration correlation, by accounting for charge density and water
content.
4:06PM C11.00007 Probing nanoscale ion dynamics in ultrathin films of polymerized ionic
liquids by broadband dielectric spectroscopy1 , JOSHUA SANGORO, MAXIMILIAN HERES, TYLER COSBY, University of
Tennessee, Knoxville Continuous progress in energy storage and conversion technologies necessitates novel experimental approaches that can provide
fundamental insights regarding the impact of reduced dimensions on the functional properties of materials. In this talk, a nondestructive experimental approach
to probe nanoscale ion dynamics in ultrathin films of polymerized ionic liquids over a broad frequency range spanning over six orders of magnitude by broadband
dielectric spectroscopy will be presented. The approach involves using an electrode configuration with lithographically patterned silica nanostructures, which
allow for an air gap between the confined ion conductor and one of the electrodes. It is observed that the characteristic ion dynamics rates significantly slow down
with decreasing film thicknesses above the calorimetric glass transition of the bulk polymer. However, the mean rates remain bulk-like at lower temperatures.
These results highlight the increasing influence of the polymer/substrate interactions with decreasing film thickness on ion dynamics.
1 The authors gratefully acknowledge the National Science Foundation for financial support through the Polymers Program award DMR-1508394.
4:18PM C11.00008 Dynamics of Lithium Polymer Electrolytes using X-ray Photon Correla-
tion Spectroscopy and Rheology , ONYEKACHI OPARAJI, Florida State Univ, SURESH NARAYANAN, ALEC SANDY, Argonne National
Laboratory, Argonne, Illinois 60439, USA, DANIEL HALLINAN JR, Florida State Univ Polymer electrolytes are promising materials for high energy density
rechargeable batteries. Battery fade can be caused by structural evolution in the battery electrode and loss of electrode/electrolyte adhesion during cycling.
Both of these effects are dependent on polymer mechanical properties. In addition, cycling rate is dictated by the ion mobility of the polymer electrolyte. Lithium
ion mobility is expected to be strongly coupled to polymer dynamics. Therefore, we investigate polymer dynamics as a function of salt concentration using
X-ray Photon Correlation Spectroscopy (XPCS) and rheology. We report the influence of lithium salt concentration on the structural relaxation time (XPCS)
and stress relaxation time (rheology) of high molecular weight poly(styrene ethylene oxide) block copolymer membranes.
4:30PM C11.00009 Electrostatic Network Ion Gels Formed from Rigid-Rod Polyelectrolytes
and Ionic Liquids , LOUIS MADSEN, YING WANG, YING CHEN, ZHOU YU, YADONG HE, Virginia Tech, HYUN GOOK YOON, Deakin
University, LIYU JIN, Oxford University, JIANWEI GAO, Delft University of Technology, MARIA FORSYTH, Deakin University, THEO DINGEMANS, UNC
Chapel Hill, RUI QIAO, Virginia Tech Imagine a non-flammable solid with the modulus of bulk PMMA (plexiglass), but where a high density of ions inside
move as if they were in a liquid. We will describe such a solid in a new class of ion gels formed using an interfacial ion exchange process between a seed solution
of a rigid-rod polyanion (a sulfonated aramid) and an ionic liquid. This gel electrolyte provides an unprecedented combination of tunable properties: transport
anisotropy up to 3.5X, ionic conductivity up to 8 mS/cm, widely tunable modulus (0.0033 GPa) and thermal stability up to 300 deg. C. This material breaks
the usual tradeoff between ionic conductivity and modulus in solid-polymer or composite electrolytes, demonstrating its potential to resolve current limitations
in Li metal batteries and allow for 2-3X higher energy density than existing Li batteries. This material also promises to enable batteries that can operate over a
wide temperature range and are immune to fire. We will describe comprehensive studies of ion transport, morphology, thermal and mechanical properties, and
battery testing. We will also discuss our fundamental understanding of the electrostatic network that gives rise to mechanical strength in this completely new
type of gel.
4:42PM C11.00010 Dynamic and Structure of Polymer-Cellulose Composite Electrolyte for Li-
ion Battery , PENGFEI ZHAN, JANNA MARANAS, The Pennsylvania State University Crystalline PEO6 LiX complex is a tunnel-like polymer/salt
structure that promotes fast Li motion. The application is limited because high ion conductivity is only observed with short molecular weight PEO, as the
molecular weight increase, tunnels are misaligned and the conductivity is decreased. High aspect ratio nanofillers based on cellulose nanowhiskers are hypothesized
to promote the formation of tunnel structures. Compared with unfilled electrolyte, the room temperature ion conductivity increased as much as 1100% in filled
electrolyte. With wide angle x-ray scattering (WAXS), we observe that the structure transitions from amorphous phase to crystalline phase as we add cellulose
nanowhiskers and this is because the interaction between cellulose surface and polymer chain enhances the crystallization. From the temperature dependence
of conductivity, the calculated Li+ hopping activation energy is shown to be lower in acidic cellulose nanowhisker filled samples. Our quasi-elastic neutron
scattering (QENS) indicates with acidic surface, the rotation of PEO6 channels are more stabilized and this could be the origin of the low activation energy and
high conductivity
4:54PM C11.00011 Self-Doped Conjugated Polymer as Binders for Lithium-ion Battery

Cathode1 , XIAOYI LI, Rice Univ, HYOSUNG AN, JODIE LUTKENHAUS, Texas AM University, RAFAEL VERDUZCO, Rice Univ Water-soluble,
self-doped conjugated polymers have been reported to have good electrical conductivity, making them potentially strong candidates for energy storage and
organic solar cell applications. In this work, two types of self-doped polymers with different pi-conjugated backbones were developed and studied systemati-
cally as organic multi-functional polymeric binders for V2 O5 cathode in lithium-ion batteries: PFP with fluorene-phenol backbone, and PCPDTBTSO3K with
cyclopenta-[2,1-b;3,4-b]-dithiophene-alt-4,7-(2,1,3-benzothiadiazole) backbone. A series of ex-stu thermal annealing experiment was carried out to investigate
the structural impacts of incorporating self-doped polymers into V2 O5 electrode at high temperature. X-ray powder diffraction (XRD) and grazing-incidence
wide-angle x-ray scattering (GIWAXS) showed clear evidence that addition of only 5wt% polymer can suppress V2 O5 crystallization up to 450 C. Electrochem-
ical tests of V2 O5 /polymer hybrid electrodes showed best capacity improvement at 250 C (190 mAh/g for 5wt% PFP addition), alongside with enhancement
in rate performance and charge-transport in thicker electrodes. Peel test was conducted with varying polymer content to show how these polymeric binders
improve electrode adhesion.
1 NSF
5:06PM C11.00012 Conducting Block Copolymer Battery Electrode Binders Compared

Against Their Homopolymer Blend Analogs1 , HYOSUNG AN, Texas AM University, XIAOYI LI, Rice University, CODY CHALKER,
MARIA STRACKE, Texas AM University, RAFAEL VERDUZCO, Rice University, JODIE LUTKENHAUS, Texas AM University Electron- and ion-conducting
block copolymers have been explored as battery electrode binders as a means to enhance both electrochemical and mechanical performance. The question
remains as to whether the block copolymer architecture is truly necessary or how the block copolymer compares against an analogous homopolymer blend.
Here, we explore this question by blending a diblock copolymer bearing electron- and ion-conducting blocks, poly(3-hexylthiophene)-block-poly(ethyleneoxide)
(P3HT-b-PEO), with V2 O5 to form a electro-mechanically stable hybrid electrode. These are compared against similar electrodes that contain P3HT and
PEO homopolymers of similar molar mass. It is found that the homopolymer blends suffer from poor electrode morphology, leading to subpar performance. In
contrast the diblock copolymer binder is superior as phase separation is discouraged and the electrode exhibits a more homogeneous structure. The electrode
with P3HT-b-PEO has the highest capacity of 190 mAh/g, whereas V2 O5 is only 77 mAh/g at a C rate of 0.1 after over 200 cycles. P3HT, PEO, and the
blend have capacities of 139, 130, and 70 mAh/g, which are not nearly as impressive as the block copolymer binder.
1 NSF Grant 1336716,1336073 / Welch Foundation A-1766 / AFOSR-YIP FA9550-13-1-0147 / Kwanjeong Educational Foundation
5:18PM C11.00013 Charge transport kinetics in a robust radical-substituted poly-

mer/nanocarbon composite electrode1 , KAN SATO, KENICHI OYAIZU, HIROYUKI NISHIDE, Department of applied chemistry,
Waseda University We have reported a series of organic radical-substituted polymers as new-type charge storage and transport materials which could be
used for energy related devices such as batteries and solar cells. Redox-active radical moieties introduced to the non-conjugated polymer backbones enable
the rapid electron transfer among the adjacent radical sites, and thus large diffusive flux of electrical charge at a bulk scale. Here we present the elucidated
charge transport kinetics in a radical polymer/single-walled carbon nanotube (SWNT) composite electrode. The synergetic effect of electrical conduction by a
three-dimensional SWNT network and electron self-exchange reaction by radical polymers contributed to the 105 -fold (per 1 g of added SWNT) boosting of
electrochemical reactions and exceptionally large current density (greater than 1 A/cm2 ) as a rechargeable electrode. A totally organic-based secondary battery
with a submicron thickness was fabricated to demonstrate the splendid electrochemical performances.
1 Grants-in-Aidfor Scientific Research (No. 24225003, 15J00888) and the Leading Graduate Program in Science and Engineering, from the Japanese
Ministry of Education, Culture, Sports, Science and Technology (MEXT)

Session C12 SPS FED: Undergraduate Research/SPS III 271 - Brad Conrad, Society of Physics Students
2:30PM C12.00001 Making the forbidden allowed: new approaches to light emission , NICHOLAS
RIVERA, MIT Quantum electrodynamics (QED) is arguably one of the most successful theories of physics. In the early twentieth century, it was developed
in order to provide a basic framework for light-matter interactions. Considering the fact that today is almost 90 years since Diracs first paper on QED, it
may seem surprising that there are still unexplored consequences for the physics of light-matter interaction. It has long been known that the diversity of
light-matter interactions accessible to a system seems fundamentally limited by the small size of an atom relative to the wavelength of the light it emits, as
well as by the small value of the fine-structure constant. In this talk, well discuss how polaritons in recently emerging materials can relax these restrictions
on light-matter interaction. We developed a general theory of light-matter interactions [10.1126/science.aaf6308] with two-dimensional systems like graphene
supporting plasmon polaritons. These plasmons effectively make the fine-structure constant larger and bridge the size gap between atoms and light. This
theory reveals that conventionally forbidden light-matter interactions such as extremely high order multipolar transitions, two-plasmon spontaneous emission,
and singlet-triplet phosphorescence processes can occur on very short time scales comparable to those of conventionally fast transitions. Showing a means to
access these transitions at very fast rates, we move on to discuss two schemes by which forbidden transitions can be made dominant over allowed transitions.
In the first scheme, we imbue polaritons with angular momentum, changing the selection rules for both single-polariton and multipolariton transitions. In the
second scheme, we take advantage of the narrow Reststrahlen bands of polar dielectrics to selectively enhance slow transitions like two-photon spontaneous
emission processes to the point where they dominate over all other decay mechanisms.
3:06PM C12.00002 My Summer with Science Policy1 , MARISSA MURRAY, Georgetown Univ This past summer I
interned at the American Institute of Physics and helped research and write articles for the FYI Science Policy Bulletin. FYI is an objective digest of science policy
developments in Washington, D.C. that impact the greater physical sciences community. Over the course of the summer, I independently attended, analyzed,
and reported on a variety of science, technology, and funding related events including congressional hearings, government agency advisory committee meetings,
and scientific society events. I wrote and co-wrote three articles on basic energy research legislation, the National Institute of Standards and Technology
improvement act, and the National Science Foundations big ideas for future investment. I had the opportunity to examine some challenging questions such as
what is the role of government in funding applied research? How should science priorities be set? What is the right balance of funding across different agencies
and programs? I learned about how science policy is a two-way street: science is used to inform policy decisions and policy is made to fund and regulate the
conduct of science. I will conclude with how my summer working with FYI showed me the importance of science advocacy, being informed, and voting.
1 Society of Physics Students
3:18PM C12.00003 Efficiencies of Dye-Sensitized Solar Cells using Ferritin-Encapsulated

Quantum Dots with Various Staining Methods1 , LUIS PEREZ, Brigham Young Univ - Provo Dye-sensitized solar cells
(DSSC) have the potential to replace traditional and cost-inefficient crystalline silicon or ruthenium solar cells. This can only be accomplished by optimizing
DSSCs energy efficiency. One of the major components in a dye-sensitized solar cell is the porous layer of titanium dioxide. This layer is coated with a molecular
dye that absorbs sunlight. The research conducted for this paper focuses on the different methods used to dye the porous TiO2 layer with ferritin-encapsulated
quantum dots. Multiple anodes were dyed using a method known as SILAR which involves deposition through alternate immersion in two different solutions.
The efficiencies of DSSCs with ferritin-encapsulated lead sulfide dye deposited using SILAR were subsequently compared against the efficiencies produced by
cells using the traditional immersion method. It was concluded that both methods resulted in similar efficiencies (?.074%); however, the SILAR method dyed
the TiO2 coating significantly faster than the immersion method. On a related note, our experiments concluded that conducting 2 SILAR cycles yields the
highest possible efficiency for this particular binding method.
3:30PM C12.00004 Delaminated Transfer of CVD Graphene1 , ALEXIS CLAVIJO, JINHAI MAO, NIKHIL TILAK,
MICHAEL ALTVATER, EVA ANDREI, Rutgers University Single layer graphene is commonly synthesized by dissociation of a carbonaceous gas at high
temperatures in the presence of a metallic catalyst in a process known as Chemical Vapor Deposition or CVD. Although it is possible to achieve high quality
graphene by CVD, the standard transfer technique of etching away the metallic catalyst is wasteful and jeopardizes the quality of the graphene film by
contamination from etchants. Thus, development of a clean transfer technique and preservation of the parent substrate remain prominent hurdles to overcome.
In this study, we employ a copper pretreatment technique and optimized parameters for growth of high quality single layer graphene at atmospheric pressure. We
address the transfer challenge by utilizing the adhesive properties between a polymer film and graphene to achieve etchant-free transfer of graphene films from
a copper substrate. Based on this concept we developed a technique for dry delamination and transferring of graphene to hexagonal boron nitride substrates,
which produced high quality graphene films while at the same time preserving the integrity of the copper catalyst for reuse.
1 DOE-FG02-99ER45742, Ronald E. McNair Postbaccalaureate Achievement Program
3:42PM C12.00005 Scalable growth and characterization of monolayer WSe2 , FRANK MCKAY, MATT
SEITZ, MATTHEW ADAMS, PAUL NGUYEN, JENNIFER HEATH, DAVID COBDEN, University of Washington 2D materials such as monolayer WSe2 have
unique optoelectronic properties which enable the manufacture of new types of devices. To create monolayer films, typically, WSe2 is mechanically exfoliated
using adhesive tape, which is not a scalable approach. To address this problem we use physical vapor deposition to deposit films. We insert a secondary heating
coil into our furnace that allows us to create two temperature zones that are both separately tunable and locally uniform. By separately controlling the source
and substrate temperatures we produce single, more uniform, larger 2D crystals of up to 15 microns. We have prepared field-effect transistors using both grown
and exfoliated WSe2 crystals, allowing the electronic quality to be compared.
3:54PM C12.00006 Tuning Magnetic Proximity Effect in Pt|CoFe2 O4 Bilayers by Controlling

Interface Structure , ADAM GOAD, University of Maryland, Baltimore County, IGOR PINCHUK, WALID AMAMOU, ROLAND KAWAKAMI,
The Ohio State University With our project, we are looking to report evidence of tuned magnetism in a thin film of Pt covering a ferromagnetic insulator,
CoFe2 O4 . Hall bars are created to enable us to make Hall measurements of the induced magnetic Pt thin film. If anomalous hall effect is present in the Pt
thin film, evident of magnetic proximity effect, then we see a non-linear relationship between the measured Hall voltage and the applied magnetic field. We
have confirmed the presence of magnetic proximity effect in the Pt thin film and have engaged in tuning the effect. By using an alternating shutter method of
molecular beam epitaxial growth, we can determine the termination layer of the interface. Alternating shutter method has allowed for the first demonstration
of interface structure influence on magnetic proximity effect. If we can verify interface structure influence on magnetic proximity effect in thin films, then we
can pursue verification of interface structure influence in two-dimensional (2D) materials. The possibilities of 2D materials are bountiful, but if we are able to
exhibit magnetic proximity effect and interface structure influence in them, we can unlock the possibilities of 2D materials.
4:06PM C12.00007 Modelling sodium cobaltate by mapping onto magnetic Ising model1 , PATRICK
GEMPERLINE, DAVID JONATHAN PRYCE MORRIS, Xavier University, Cincinnati, OH Fast Ion conductors are a class of crystals that are frequently used
as battery materials, especially in smart phones, laptops, and other portable devices. Sodium Cobalt Oxide, Nax CoO2 , falls into this class of crystals, but
is unique because it possesses the ability to act as a thermoelectric material and a superconductor at different concentrations of Na+ . The crystal lattice is
mapped onto an Ising Magnetic Spin model and a Monte-Carol Simulation is used to find the most energetically favorable configuration of spins. This spin
configuration is mapped back to the crystal lattice resulting in the most stable crystal structure of Sodium Cobalt Oxide at various concentrations. Knowing
the atomic structures of the crystals will aid in the research of the materials capabilities and the possible uses of the material commercially.
1 Ohio Supercomputer Center. 1987. Ohio Supercomputer Center. Columbus OH: Ohio Supercomputer Center. and the John Hauck Foundation
4:18PM C12.00008 Multiple Spectroscopic Techniques Simultaneously Observe Native and

Mutated Protein Unfolding of Horse Heart Cytochrome c1 , MARIO CRIBARI, BRENNAN CULL, JUSTIN J. LINK,
Xavier University, Cincinnati, OH Understanding of how a protein folds is a topic that has been plaguing various scientific fields for decades. Proper folding
is integral to a proteins function, and so knowledge of that folding is pertinent for medical conditions involving malfunctioning proteins, among other things.
Some understanding of protein folding can be gained by analyzing the denaturation of a model protein through spectroscopic techniques; specifically, circular
dichroism (CD), absorbance, and fluorescence. Wild-type and 13 mutant versions of the model protein horse heart cytochrome c in the oxidized form were
analyzed using these techniques. By mutating the protein such that the single fluorescent amino acid tryptophan was present in different regions of the protein,
specific information about each region and its folding process was acquired. Combining the information of each region allowed for the development of a global
picture of the protein folding, including a possible ordering of the folding of each region. Further analysis about the characteristics of the various regions of the
protein and the order in which they fold can allow for a deeper understanding of the protein folding of horse heart cytochrome c.
1 John Hauck Foundation
4:30PM C12.00009 Design and Fabrication of Novel Polymeric Thin Film Micro-Optical Ring
Resonators By Thermocapillary Patterning1 , YANBING ZHU, KEVIN FIEDLER, CHENGZHE ZHOU, SANDRA TROIAN, Cali-
fornia Institute of Technology, 1200 E. California Blvd, MC 128-95, Pasadena, CA 91125 Many interesting physical phenomena at the micro or nanoscale
derive from the competition between forces which act exclusively at an interface separating two media such as air and liquid. In particular, we have been
exploring a nanofilm patterning technique that exploits the opposition between thermocapillary and capillary forces to form desired 3D shapes which then solidify
in situ. In this talk, we describe efforts to fabricate micro-optical ring resonators by projecting thermal distributions onto the surface of a molten polymer film.
These distributions are imposed by thermal conduction from patterned preforms on a chilled sapphire window placed in close proximity to the film surface. This
non-contact, single-step fabrication process results in solidified shapes whose ultra smooth surfaces minimize scattering losses. While both linear and ring-like
waveguides have been fabricated successfully, attempts to conjoin two such elements has been compromised by proximal fluid effects. We describe results of
finite element simulations used to overcome this challenge and fabricate optimal shapes.
1 Thiswork was supported by a Fred and Jean Felberg Summer Undergraduate Research Fellowship (YZ) and a NASA Space Technology Research
Fellowship (KRF).

Session C13 DAMOP: Non-Equilibrium Physics with Ultracold Atoms II 272 - Fabian Grusdt, Harvard
University
2:30PM C13.00001 Emergence of a Turbulent Cascade in a Quantum Gas , NIR NAVON, University of
Cambridge / Yale University The recent realisation of Bose-Einstein condensates in uniform traps [1] has opened interesting possibilities to study far-from-
equilibrium phenomena with textbook systems [2]. In this talk, we will present a study where we drive a homogeneous Bose-Einstein condensate (BEC) out of
equilibrium with an oscillating force that pumps energy into the system at the largest lengthscale [3]. In the limit of weak drives, the BECs response is linear, well
captured by its lowest-lying excitations. For stronger drives, a nonlinear response is apparent and we observe a gradual development of a cascade characterised
by an isotropic power-law distribution in momentum space. We will report on our latest progress on the detailed characterisation of the steady-state turbulent
state. [1] A. L. Gaunt et al., Phys. Rev. Lett. 110, 200406 (2013) [2] N. Navon et al., Science 347, 167 (2015) [3] N. Navon et al., Nature 539, 72 (2016)
3:06PM C13.00002 Quantum Gases under inflation1 , CHENG LI, TIN-LUN HO, Ohio State Univ - Columbus Current
technology is able to construct confining traps for quantum gases of the form of closed surfaces. By expanding these surfaces at a rate faster than speed of
sound, the trapped gas can be inflated. We shall discuss the key features of a quantum gas evolve under inflation, and how interaction effects manifest
themselves in the inflation process.
1 Work supported by by NSF Grant DMR1309615, MURI Grant FP054294-D, and NASA Fundamental Physics Grant 1518233.
3:18PM C13.00003 Light-cone spreading of correlations after a quantum quench in the Bose-
Hubbard model in 1 and 2 dimensions1 , MATTHEW FITZPATRICK, MALCOLM KENNETT, Simon Fraser University The
quench dynamics of the Bose-Hubbard model (BHM) has received considerable attention in recent years. Theoretically, it has proven challenging to study
spatio-temporal correlations in the BHM in dimensions higher than one. We use the Schwinger-Keldysh technique and a strong-coupling expansion to develop
a two-particle irreducible formalism that allows the study of spatio-temporal correlations in both the superfluid (SF) and Mott-insulating (MI) regimes during a
quantum quench for dimensions higher than one. In this talk, we focus on quenches within the MI regime and present our numerical results for the evolution of
the two-point Greens function. We observed a light-cone-like spreading of single-particle correlations in both 1D and 2D and compare our estimated propagation
velocities to existing experimental and theoretical work. We also discuss how our formalism can be easily extended to disordered systems, allowing for the study
of Bose glass and possibly many-body-localized states.
1 This work was supported by NSERC.

3:30PM C13.00004 Nonequilibrium Fractional Hall Response After a Topological Quench1 , NUR
UNAL, Max Planck Institute PKS, ERICH MUELLER, Cornell University, M. O. OKTEL, Bilkent University When a system is suddenly driven between two
topologically different phases, aspects of the original topology survive the quench, but most physical observables (edge currents, Hall conductivity) appear to
be non-universal. I will present the non-equilibrium Hall response of a Chern insulator following a quench where the mass term of a single Dirac cone changes
sign. In the limit where the physics is dominated by a single Dirac cone, we theoretically find that the Hall conductivity universally changes by two-thirds of the
quantum of conductivity. I will analyze this universal behavior by considering the Haldane model, and discuss experimental aspects for its observation in cold
atoms.
1 This work is supported by TUBITAK, NSFPHY-1508300, ARO-MURI W9111NF-14-1-0003.
3:42PM C13.00005 The inevitable power-law decay of quantum systems at long times: a
dynamical criterion for predicting thermalization1 , MARCO TAVORA, Yeshiva University, JONATHAN TORRES-HERRERA,
Universidad Autonoma de Puebla, Mexico, LEA SANTOS, Yeshiva University Any quantum system with a bounded spectrum shows a power-law decay of the
survival probability at long times. Such time scales are accessible to experiments with cold atoms. We show that the value of the power-law exponent contains
information about the spectrum, the initial state structure, and the number of particles that interact simultaneously. From this value, we infer the degree of
delocalization of the initial state in the energy eigenbasis and therefore determine whether it can thermalize or not. Our analysis is developed for integrable
and chaotic, interacting and non-interacting, clean and disordered isolated lattice many-body quantum systems. The initial states considered can be prepared
in current experiments with cold atoms and ion traps.
1 Support from the NSF Grant No. DMR-1147430
3:54PM C13.00006 Emergent quasi-integrals of motion in a non-integrable quantum spin chain

, CHENG-JU LIN, OLEXEI MOTRUNICH, California Institute of Technology We study translationally-invariant operators which approximately commute
with the Hamiltonian of a non-integrable quantum spin chain, using the technique of so-called slow operators developed in H. Kim et. al., Phys. Rev. E 92,
012128. In the strong coupling limit, the slow operator can be understood using the local Schrieffer-Wolff transformation and appears to be localized or at least
quasi-localized. The existence of such an operator indicates possibility of a partial breakdown of the eigenstate thermalization hypothesis (ETH).
4:06PM C13.00007 Emergent Hamiltonian description for dynamics of interacting integrable

models , RYAN CADIGAN, DEEPAK IYER, Bucknell University Recent work has shown that in some cases the time evolution of a quantum state after
a quench is equivalent to one of the eigenstates of an emergent Hamiltonian where the time enters as a coupling parameter. Here, we study the dynamical
behavior of integrable models on a one-dimensional lattice starting from spatially localized initial states using such an effective description, as well as directly,
and show the equivalence explicitly. We further study the development of correlations and entanglement in these time evolving states.
4:18PM C13.00008 Exact Quench Dynamics of Open System Kondo Model , ROSHAN TOURANI, NATAN
ANDREI, Physics & Astronomy Department, Rutgers University Motivated by recent cold atom experiments, we consider the quench dynamics in the Kondo
system consisting of a Fermi sea (the lead) coupled via spin exchange to spin-1/2 impurity. Starting from an initial state where the lead and the impurity are
decoupled, we calculate the time evolution of the system after the coupling is turned on. As an observable we compute the expectation value of impurity spin
as a function of time. Moreover, we will discuss the ongoing efforts on computing the Loschmidt echo.
4:30PM C13.00009 Spatiotemporal correlation buildup after an interaction quench in the

Luttinger model , NILS O. ABELING, STEFAN KEHREIN, Institut f. Theoretische Physik, Goettingen University, Germany We study the
evolution of density-density correlations at different times and distances in the exactly solvable Luttinger model after a sudden quench from the ground state.
We discuss the difference between correlations and susceptibilities, and how these results can be interpreted from the point of view of Lieb-Robinson bounds.
For the correlation functions we specifically show that pre-quench entanglement in the ground state leads to algebraically decaying long distance tails outside
the light cone.
4:42PM C13.00010 Relaxation via phase-space mixing in integrable few-mode systems , RANCHU
MATHEW, Joint Quantum Institute, University of Maryland, EITE TIESINGA, Joint Quantum Institute, University of Maryland and National Institute of
Standards and Technology Recently, quenches in isolated quantum systems have become a subject of intense study. We consider quantum few-mode systems
that are integrable in their classical mean-field limit and become dynamically unstable after a quench of a system parameter. Specifically, we study a BEC
in a double-well potential and a antiferromagnetic spinor BEC constrained to a single spatial mode. We study the time dynamics after the quench within
the truncated Wigner approximation and find that due to phase-space mixing the system relaxes to a steady state. Using action-angle formalism, we obtain
analytical expressions for the time evolution of expectation of observables and their long-time values. We find that the deviation of the long-time expectation
value from its classical value scales as (ln N )1 , where N is the number of atoms. Furthermore, the relaxation is Gaussian in time with a time constant which
scales as (ln N )2 . We confirm these results numerically.
4:54PM C13.00011 Limit Cycles and Chaos via Quasi-periodicity in Two Coupled Ensembles
of Ultra-cold Atoms.1 , ANIKET PATRA, EMIL YUZBASHYAN, Rutgers University, BORIS ALTSHULER, Columbia University We study the
dynamics of two mesoscopic ensembles of ultra-cold two level atoms, which are collectively coupled to an optical cavity and are being pumped incoherently to
the excited state. Whereas the time independent steady states are well understood, little is known about the time dependent ones. We explore and categorize
various time dependent steady states, e.g. limit cycles and chaotic behavior. We draw a non-equilibrium phase diagram indicating different steady-state behaviors
in different parts of the parameter space. We discuss the synchronization of the two ensembles in the time dependent steady states. We also show the onset
of chaos via quasi-periodicity. The rich time dependent steady-state behavior, especially the existence of chaos, opens up possibilities for several engineering
applications.
1 Supported in part by the University and Louis Bevier Graduate Fellowship.
5:06PM C13.00012 Anomalous conduction property in an attractively-interacting Fermi gas ,

SHUN UCHINO, RIKEN, MASAHITO UEDA, the University of Tokyo, RIKEN A strongly-interacting Fermi gas realized with ultracold atoms has attracted
attention due to similarities to neutron stars and high-temperature superconductors. A new aspect of studies in such a system is to understand its nonequilibrium
property through the transport that has been examined with a two-terminal setup realized by the Tilman Esslingers group at ETH. In this talk, I will discuss
its transport property through a quantum point contact. In the absence of an interaction, it is known that the conductance is quantized, which is nothing but
Landauers formula. However, in the presence of an interaction, we show that near the superfluid transition temperature, the conductance can be enhanced
by superfluid fluctuations. There, fluctuation-pair transport is essential, which has been overlooked in previous studies. Our results are consistent with the
experimental observations.
5:18PM C13.00013 Boundaries in a bosonized language , NAYANA SHAH, CARLOS BOLECH, University of Cincinnati
We have been reexamining the Bosonization-Debosonization (BdB) procedure for systems including certain types of localized features, junctions and impurities
being the two most conspicuous examples. We will present the latest developments in our attempts to assure BdB-based calculations are consistent. Our initial
focus on the case of a tunneling junction out of equilibrium showed that the conventional approach to BdB gives results that are not consistent with the exact
solution of the problem, even at the qualitative level, and highlighted inconsistencies that can adversely affect results in all types of calculations. We subsequently
introduced a procedure that we developed to resolve these problems and argued that the framework should be widely applicable [1]. We substantiated the claim
by applying the updated procedure to the two-lead Kondo problem [2], which besides being a key theoretical prototype of a strongly correlated system away
from equilibrium, is also of immediate experimental relevance in many ways. Follow up calculations are helping to contextually demarcate the need for assuring
consistency when doing calculations in bosonized problems. // [1] N. Shah and C. J. Bolech, Phys. Rev. B 93, 085440 (2016); [2] C. J. Bolech and N. Shah,
Phys. Rev. B 93, 085440 (2016).

Session C14 GSNP DBIO: Statistical Mechanics of Active Matter 273 - Michael Sinhuber, Stanford
University
2:30PM C14.00001 A Materials Approach to Collective Behavior , NICHOLAS OUELLETTE, Stanford University
Aggregations of social animals, such as flocks of birds, schools of fish, or swarms of insects, are beautiful, natural examples of self-organized behavior far
from equilibrium. Understanding these systems, however, has proved to be quite challenging. Determining the rules of interaction from empirical measurements
of animals is a difficult inverse problem. Thus, researchers tend to focus on the macroscopic behavior of the group instead. Because so many of these systems
display large-scale ordered patterns, it has become the norm in modeling animal aggregations to focus on this order. Large-scale patterns alone, however, are not
sufficient information to characterize all the dynamics of animal aggregations, and do not provide stringent enough conditions to benchmark models. Instead, I
will argue that we should borrow ideas from materials characterization to describe the macroscopic state of an animal group in terms of its response to external
stimuli. I will illustrate these ideas with recent experiments on mating swarms of the non-biting midge Chironomus riparius, where we have developed methods
to apply controlled perturbations and measure the detailed swarm response. Our results allow us to begin to describe swarms in terms of state variables and
response functions, bringing them into the purview of theories of active matter. These results also point towards new, more detailed ways of characterizing and
hopefully comparing collective behavior in animal groups.
3:06PM C14.00002 Kinetics of motility-induced phase separation and swim pressure1 , ADAM
PATCH, DAVID YLLANES, M. CRISTINA MARCHETTI, Department of Physics and Soft Matter Program, Syracuse University Active Brownian particles
(ABPs) represent a minimal model of active matter consisting of self-propelled spheres with purely repulsive interactions and rotational noise. We correlate the
time evolution of the mean pressure towards its steady state value with the kinetics of motility-induced phase separation. For parameter values corresponding
to phase separated steady states, we identify two dynamical regimes. The pressure grows monotonically in time during the initial regime of rapid cluster
formation, overshooting its steady state value and then quickly relaxing to it, and remains constant during the subsequent slower period of cluster coalescence
and coarsening. The overshoot is a distinctive feature of active systems.
1 NSF-DMR-1305184, NSF-DGE-1068780, ACI-1341006, FIS2015-65078-C02, BIFI-ZCAM
3:18PM C14.00003 Active Matter Chaos , DAVID A. EGOLF, Dept. of Physics and Institute for Soft Matter Synthesis and
Metrology, Georgetown University, EDWARD J. BANIGAN, Dept. of Physics & Astronomy, Northwestern University, CHARLES DAWSON, Dept. of Physics,
Georgetown University & Harvey Mudd College Recently, researchers demonstrated that a model of soft, polydisperse, non-aligning, self-propelled particles
in two dimensions exhibits a transition from a liquid-like state to a frozen glassy state as the density is increased or the propulsion speed is decreased. Here
we analyze the two states and the transition between them using nonlinear dynamical techniques. We find that the largest Lyapunov exponent indicates that
the transition is a dynamical transition from a chaotic liquid state to a non-chaotic glassy state and that this transition is characterized by dynamical time and
length scales that diverge as power laws. Near the transition, we also find that cooperative rearrangements of particles are anticipated by an increase in the
finite-time exponent and a localization of the Lyapunov vector to the particles that will be involved in the rearrangement. Our results, in conjunction with
similar previous results for granular matter, suggest the broad applicability of nonlinear dynamical techniques for exploring glassy and jamming transitions in a
variety of media.
3:30PM C14.00004 Swift-Hohenberg-type model , ANAND OZA, Courant Institute of Mathematical Sciences, JOERN
DUNKEL, Massachusetts Institute of Technology Recent experiments from the Zvonimir Dogic Lab (Brandeis University) demonstrated that ATP-driven
microtubule-kinesin bundles can self-assemble into two-dimensional active liquid crystals that exhibit a rich creation and annihilation dynamics of topological
defects, reminiscent of particle-pair production processes in quantum systems. This remarkable discovery has sparked considerable theoretical and experimental
interest. Here, we present and validate a minimal continuum theory for this new class of active matter systems by modifying the classical Landau-de Gennes
theory for liquid crystals, obtaining a tensorial Swift-Hohenberg-type PDE. We simulate the resulting model numerically and develop an algorithm for tracking
topological defects. We find that the resulting model agrees quantitatively with recently published data and predicts a regime of antipolar defect ordering. Ordered
states go unstable as the activity parameter is increased, yet the chaotic defect dynamics still exhibit local antipolar ordering. Generally, our results suggest that
complex nonequilibrium pattern-formation phenomena might be predictable from a few fundamental symmetry-breaking and scale-selection principles.
3:42PM C14.00005 Snakes on a plane: modeling flexible active nematics1 , ROBIN SELINGER, Kent State
University Active soft matter systems of self-propelled rod-shaped particles exhibit ordered phases and collective behavior that are remarkably different from
their passive analogs. In nature, many self-propelled rod-shaped particles, such as gliding bacteria and kinesin-driven microtubules, are flexible and can bend.
We model these living liquid crystals to explore their phase behavior, dynamics, and pattern formation. We model particles as short polymers via molecular
dynamics with a Langevin thermostat and various types of activity, substrate, and environments. For self-propelled polar particles gliding on a solid substrate,
we map out the phase diagram as a function of particle density and flexibility. We compare simulated defect structures to those observed in colonies of gliding
myxobacteria; compare spooling behavior to that observed in microtubule gliding assays; and analyze emergence of nematic and polar order. Next we explore
pattern formation of self-propelled polar particles under flexible encapsulation, and on substrates with non-uniform Gaussian curvature. Lastly, we impose an
activity mechanism that mimics extensile shear, study flexible particles both on solid substrates and coupled to a lipid membrane, and discuss comparisons to
relevant experiments. Work performed in collaboration with Michael Varga (Kent State) and Luca Giomi (Universiteit Leiden.)
1 Work supported by NSF DMR-1409658.

4:18PM C14.00006 Dynamic phases of active matter systems with quenched disorder , CYNTHIA
J. OLSON REICHHARDT, Los Alamos National Laboratory, CSANAD SANDOR, ANDRAS LIBAL, Babes-Bolyai University, CHARLES REICHHARDT, Los
Alamos National Laboratory Depinning and nonequilibrium transitions within sliding states in systems driven over quenched disorder arise across many size
scales, ranging from nanoscale atomic friction, mesoscale flux motion in type-II superconductors, microscale colloidal motion in disordered substrates, and
geological scale plate tectonics. We show that active matter or self-propelled particles interacting with quenched disorder under an external drive represent a
new class of system that exhibits pinning-depinning phenomena, plastic flow phases, and nonequilibrium sliding transitions correlated with distinct velocity-force
curve signatures. For strong particle-substrate interactions, a homogeneous pinned liquid phase forms that depins plastically into a uniform disordered phase and
then dynamically transitions into a moving stripe coexisting with a pinned liquid and then into a moving phase separated state at higher drives. We numerically
map the dynamical phase diagrams as a function of external drive, substrate interaction strength, and self-propulsion correlation length. These phases can be
observed for active matter moving through random disorder. Our results indicate that intrinsically nonequilibrium systems can exhibit additional nonequilibrium
transitions when subjected to an external drive.
4:30PM C14.00007 Emergent Vortex Patterns in Systems of Self-Propelled, Chiral Particles

, LORENZ HUBER, JONAS DENK, EMANUEL REITHMANN, ERWIN FREY, Ludwig-Maximilians University Munich Self-organization of FtsZ polymers
is vital for Z-ring assembly during bacterial cell division, and has been studied using reconstituted in vitro model systems. Employing Brownian dynamics
simulations and a Boltzmann approach, we model FtsZ polymers as active particles moving along chiral circular paths. With both theoretical approaches we
find self-organization into vortex structures and characterize different states in parameter states. Our work demonstrates that these patterns are robust and are
generic for active chiral matter. Moreover, we show that the dynamics at the onset of pattern formation is described by a generalized complex Ginzburg-Landau
equation.
4:42PM C14.00008 Odd viscosity in chiral active liquids , VINCENZO VITELLI, DEBARGHYA BANERJEE, ANTON
SOUSLOV, Institute Lorentz, Leiden University, ALEXANDER ABANOV, Stony Brook Chiral active liquids, composed of self-rotating interacting units, are
fluids that break both time reversal symmetry and parity. As a consequence, their viscous stress acquires an additional contribution called odd-viscosity (originally
discovered in quantum Hall fluids) that is proportional to the angular momentum density. We construct a non-linear hydrodynamic theory of chiral active fluids,
which captures previously neglected odd viscosity contributions. In the incompressible limit, the effect of odd viscosity is to modify the boundary pressure by an
additional term proportional to the local vorticity. In the bulk, the odd viscosity affects the response of compressible chiral active fluids by generating transverse
currents (with respects to applied pressure) in Burgers shocks. Finally we explore, the chiral vortex formation induced by the active rotation and its implication
for the transition to turbulence.
4:54PM C14.00009 Emergence of Chiral Phases in Active Torque Dipole Systems , ANA FIALHO,
University of Edinburgh, ELSEN TJHUNG, MICHAEL CATES, University of Cambridge, DAVIDE MARENDUZZO, University of Edinburgh The common
description of active particles as active force dipoles fails to take into account that active processes in biological systems often exhibit chiral asymmetries,
generating active chiral processes and torque dipoles. Examples of such systems include cytoskeleton filaments which interact with motor proteins and beating
cilia and flagella. In particular, the generation of active torques by the actomyosin cytoskeleton has been linked to the break of chiral symmetry at a cellular level.
This phenomenon could constitute the primary determinant for the break of left-right symmetry in many living organisms, e.g. the position of the human heart
within the human body. In order to account for the effects of chirality, we consider active torque dipoles which generate a chiral active stress. We characterize
quasi-1D and 2D systems of torque dipoles, using a combination of linear stability analysis and numerical simulations (Lattice Boltzmann). Our results show
that activity drives a spontaneous breaking of chiral symmetry, leading to the self-assembly of a chiral phase, in the absence of any thermodynamic interactions
favoring cholesteric ordering. At high values of activity, we also observe labyrinthine patterns where the activity-induced chiral ordering is highly frustrated.
5:06PM C14.00010 Running and rotating: modelling the dynamics of migrating cell clusters
, KATHERINE COPENHAGEN, Univ of California - Merced, NIR GOV, Weizmann Institute of Science, AJAY GOPINATHAN, Univ of California - Merced
Collective motion of cells is a common occurrence in many biological systems, including tissue development and repair, and tumor formation. Recent experiments
have shown cells form clusters in a chemical gradient, which display three different phases of motion: translational, rotational, and random. We present a model
for cell clusters based loosely on other models seen in the literature that involves a Vicsek-like alignment as well as physical collisions and adhesions between
cells.With this model we show that a mechanism for driving rotational motion in this kind of system is an increased motility of rim cells. Further, we examine
the details of the relationship between rim and core cells, and find that the phases of the cluster as a whole are correlated with the creation and annihilation of
topological defects in the tangential component of the velocity field.
5:18PM C14.00011 Pressure and tension in momentum-conserving active fluids1 , SRIRAM RA-
MASWAMY, TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Osman Sagar Road, Narsingi, Hyderabad 500 075, MADAN RAO, Simons
Centre for the Study of Living Machines, National Centre for Biological Sciences, GKVK Campus, Bellary Rd, Bengaluru, Karnataka 560 065 We consider
a fluid governed by the Navier-Stokes equation, driven by stresses carried by a suspension of rotationally diffusing self-propelled objects. We present results on
the scale-dependence of the steady-state pressure and the dynamics of fluid interfaces in such a system.
1 SR (present address: Dept of Physics, Indian Institute of Science, Bengaluru 560 012) was supported in part by a J C Bose Fellowship of the SERB,
India.

Session C15 GSNP: Extreme Mechanics of Shells 274 - Francisco Jimenez, Massachusetts Institute of Technology
2:30PM C15.00001 Statistical mechanics of microscopically thin thermalized shells , ANDREJ KOSM-
RLJ, Princeton University Recent explosion in fabrication of microscopically thin free standing structures made from graphene and other two-dimensional
materials has led to a renewed interest in the mechanics of such structures in presence of thermal fluctuations. Since late 1980s it has been known that for flat
solid sheets thermal fluctuations effectively increase the bending rigidity and reduce the bulk and shear moduli in a scale-dependent fashion. However, much is
still unknown about the mechanics of thermalized flat sheets of complex geometries and about the mechanics of thermalized shells with non-zero background
curvature. In this talk I will present recent development in the mechanics of thermalized ribbons, spherical shells and cylindrical tubes. Long ribbons are
found to behave like hybrids between flat sheets with renormalized elastic constants and semi-flexible polymers, and these results can be used to predict the
mechanics of graphene kirigami structures. Contrary to the anticipated behavior for ribbons, the non-zero background curvature of shells leads to remarkable
novel phenomena. In shells, thermal fluctuations effectively generate negative surface tension, which can significantly reduce the critical buckling pressure for
spherical shells and the critical axial load for cylindrical tubes. For large shells this thermally generated load becomes big enough to spontaneously crush spherical
shells and cylindrical tubes even in the absence of external loads. I will comment on the relevance for crushing of microscopic shells (viral capsids, bacteria,
microcapsules) due to osmotic shocks and for crushing of nanotubes.
3:06PM C15.00002 Variational elasticity of thin plates , JAMES HANNA, Virginia Polytechnic Institute and State
University I will discuss and compare approaches to thin plates that have arisen recently in the soft matter physics community. The main issues arise because
of the presence of at least two metric tensors in descriptions of elasticity. Favoring one or the other metric affects, among other things, the definition of bending
energy and the cleanliness of the equations.
3:18PM C15.00003 Bifurcation of Self-folded Planar Bilayers , ARIF ABDULLAH, University of Illinois at Ur-
banaChampaign, K. JIMMY HSIA, Carnegie Mellon University Stimuli-responsive curving of thin shells, also known as self-folding, is a topic of substantial
technological importance due to its applicability toward a broad range of shape transforming structures. The morphing of shell-like structures in response to
external stimuli, is often governed by geometric nonlinearities. One such example is the bifurcation buckling phenomenon of planar bilayers. When thin bilayers
are subjected to external stimuli in the form of biaxial mismatch strain, they form shallow spherical caps at lower strains but bifurcate to cylindrical shapes
at higher strains in an effort to minimize stretching, which is energetically less favorable. In this work, we investigated the bifurcation behavior of thin planar
bilayers as they transform into three-dimensional shapes in response to external stimuli. Through a combination of finite element analysis and experiments, we
demonstrated how different structural parameters affect the bilayer behavior prior to bifurcation and also in the post-buckling regime. The insights obtained
from this work will contribute toward the design of self-folding functional devices for sensing, robotics, and biomedical applications across multiple length scales.
3:30PM C15.00004 Instabilities In Dielectric Elastomer Plates , HADRIEN BENSE, CNRS, JOS BICO, BENOT
ROMAN, ETIENNE REYSSAT, PMMH, UMR7636 ESPCI, MIGUEL TREJO, Gulliver UMR 7083 ESPCI Dielectric elastomers are soft capacitors whose
electrodes undergo planar extension when stimulated by an electric voltage. Potential applications are numerous, ranging from sensors to actuators, displays
or even energy harvesting systems. In most cases the elastomer is strongly stretched and clamped. Here, we investigate the effect of a spatially non uniform
voltage on a non prestrained system. We find that the membranes under non-uniform load undergo mechanical instabilities. Such buckling-like instabilities are
not observed in other studies because of large tensile loading, but they are common in thin plates with internal stresses (such as non-uniform plastic deformation
in a torn ductile plate or differential growth in hydrogels). As a first step, we propose to study simple geometries: a disk where only the central zone or a
peripheral annulus is growing would be a first example. These systems, despite their apparent simplicity, display surprising features. Predicting the threshold of
buckling and the main characteristics of the pattern (wavelength, extension) is complex, even in simple geometries. Non-linear analysis is necessary to capture,
at least qualitatively, the behavior of of such systems from the buckling threshold to the evolution of the observed patterns.
3:42PM C15.00005 Edge Effect of Strained Bilayer Nanofilms for Tunable Multistability and
Actuation1 , ZI CHEN, NAN HU, XIAOMIN HAN, SHICHENG HUANG, HANNAH GROVER, XIAOJIAO YU, LINA ZHANG, IAN TRASE, JOHN
X.J. ZHANG, Thayer School of Engineering, Dartmouth College, LI ZHANG, Chinese University of Hong Kong, LIXIN DONG, Michigan State University
Multistability, the capability of a structure to exhibit more than one stable shape, has received increasing attention due to its applications in robotics, and energy
harvesters, etc. Programming multistability into nano-electromechanical systems allows for microscale manipulation, energy harvesting and robotic operation
for biomedical applications. In a spontaneous scrolled Si/Cr bilayer, two stable shapes were achieved after detaching from the substrate. We employed both
theoretical and computational models to study the multistable behavior of a Si/Cr micro-claw and illustrated the mechanical principles involved. Besides the
biaxial strain that serves as the primary driving force, we found residual edge stresses to be inducing bistability. In both models, individual Si/Cr micro-claws
consistently demonstrate either monostability or bistability as the magnitude of the edge effect is varied. Both macroscopic and microscopic experimental designs
were studied, supported by analytical and finite element simulation results. The results from this study provide a means to guide the on-demand design of
strained nanobelts and nanosheets with tunable multistability and actuating capability.
1 Z.C. acknowledges the Society in Science-Branco Weiss fellowship. J.X.J.Z. acknowledges the NIH Directors Transformative Award(1R01 OD022910-01).
3:54PM C15.00006 A wrinkle-to-fold transition in curved floating shells , DESISLAVA V. TODOROVA,

University of Pennsylvania, OCTAVIO ALBARRAN ARRIAGADA, Max-Planck Institute for Dynamics and Self-Organization, LUCAS GOEHRING, Max-Planck
Institute for Dynamics and Self-Organization, and Nottingham Trent University, ELENI KATIFORI, University of Pennsylvania The generation of wrinkle
patterns in thin elastic shells has attracted an increasing interest in both fundamental studies and practical applications. A spatially confined elastica or a
flat elastic sheet exhibit regular sinusoidal wrinkles in response to an imposed small compressive confinement. For larger compression, the deformation energy
becomes localized in small regions which ultimately develop folds. We consider the case where an elastic shell with a non-zero natural curvature, placed on a
fluid substrate bends and wrinkles without compression. We discuss how the curvature can be viewed as an effective confinement and investigate how global
constraints and local morphologies of the curved shells control the transition from regular wrinkles to composition of wrinkles and folds or fold-like structures.
Further, we discuss various new strategies for creating and controlling patterns in thin elastic shells with natural curvature.
4:06PM C15.00007 Universal dynamics in the wrinkling of curved elastic bilayer systems ,
NORBERT STOOP, JOERN DUNKEL, Massachusetts Inst of Tech-MIT Wrinkling in curved bilayer systems is a ubiquitous phenomenon, occurring, e.g.,
in embryogenesis, biological tissue differentiation or structure formation in heterogenous thin films. Using a recently developed effective wrinkling theory, we
previously showed that near the wrinkling transition, a hexagonal pattern is selected, which exhibits characteristic properties of generic 2D curved crystals,
including curvature-dependent defect localization and orientation. Here, we show that under a finite-time quench from the unwrinkled to the crystalline phase,
curved bilayer systems exhibit dynamic scaling properties consistent with universal predictions of the celebrated Kibble-Zurek mechanism (KZM). Specifically,
by increasing the film stress at constant rates, we find that the system arrests its dynamics near the wrinkling transition, rendering the quench non-adiabatic.
Once dynamics is resumed, topological defects appear and their densities follow power-laws in the quench rate. Studying spherical and toroidal geometries, we
find that the scaling exponent agrees with the KZM predictions and is independent of geometry and topology. Our results thus suggest that elastic bilayers
provide a novel and accessible way to study universal aspects of dynamical phase transitions.
4:18PM C15.00008 On the mechanics of elastic lines in thin shells1 , EDUARD BENET, FRANCK VERNEREY,
Univ of Colorado - Boulder The deformation of soft shells in nature and engineering is often conditioned by the presence of lines whose mechanical properties
are different from the shell. For instance, the deformation of tree leaves is conditioned by the presence of harder stems, and cell mitosis is driven by a stiffening
line along its membrane. From an experimental standpoint, many groups have taken advantage of this feature to develop self-actuated shells with prescribed
deformations. Examples include the polymerization of gels along certain lines, or the inclusion of stiffer lines via 3D printing. However, there is not yet a general
continuum theory that accounts for this type of discontinuity within the membrane. Hence, we extend the general shell theory to account for the inclusion of
a line that potentially induces jumps in stresses, couple stresses and moments, across its thickness. This is achieved via coupling the rod and the membrane
deformations, and ensuring continuity of displacements. The model is then applied to three important problems: a constriction disc inside a shell of revolution,
the induced twisting of a shell via the torsion of an embedded line, and the effect of an helicoidal line on the uni-axial deformation of a cylindrical shell.
1 National Science Foundation CAREER award 1350090

4:30PM C15.00009 Spherical shells buckling to the sound of music , ANNA LEE, JOEL MARTHELOT, PEDRO
REIS, Massachusetts Inst of Tech-MIT We study how the critical buckling load of spherical elastic shells can be modified by a fluctuating external pressure
field. In our experiments, we employ thin elastomeric shells of nearly uniform thickness fabricated by the coating of a hemispherical mold with a polymer solution,
which upon curing yields elastic structures. A shell is submerged in a water bath and loaded quasi-statically until buckling occurs by reducing its inner volume
with a syringe pump. Simultaneously, a plunger connected to an electromagnetic shaker is placed above the shell and driven sinusoidally to create a fluctuating
external pressure field that can excite dynamic vibration modes of the shell. These dynamic modes induce effective compressive stresses, in addition to those
from the inner pressure loading, which can modify the critical conditions for the onset of buckling. We systematically quantify how the frequency and amplitude
of the external driving affects the buckling strength of our shells. In specific regions of the parameter space, we find that pressure fluctuations can result in large
reductions of the critical buckling pressure. This is analogous to the classic knock-down effect in shells due to intrinsic geometric imperfections, albeit now in a
way that can be controlled externally.
4:42PM C15.00010 Periodic buckling of constrained cylindrical elastic shells , JOEL MARTHELOT,
PIERRE-THOMAS BRUN, FRANCISCO LOPEZ JIMENEZ, PEDRO M. REIS, MIT We revisit the classic problem of buckling of a thin cylindrical elastic
shell loaded either by pneumatic depressurization or axial compression. The control of the resulting dimpled pattern is achieved by using a concentric inner rigid
mandrel that constrains and stabilizes the post-buckling response. Under axial compression, a regular lattice of diamond-like dimples appears sequentially on
the surface of the shell to form a robust spatially extended periodic pattern. Under pressure loading, a periodic array of ridges facets the surface of the elastic
cylindrical shell. The sharpness of these ridges can be readily varied and controlled through a single scalar parameter, the applied pressure. A combination
of experiments, simulations and scaling analyses is used to rationalize the combined role of geometry and mechanics in the nucleation and evolution of the
diamond-like dimples and ridges networks.
4:54PM C15.00011 Global Curvature Buckling and Snapping of Spherical Shells.1 , MATTEO PEZ-
ZULLA, Boston University, NORBERT STOOP, Massachusetts Institute of Technology, MARK STERANKA, ABDIKHALAQ BADE, Boston University, MIGUEL
TREJO, CNRS et Universit Paris-Sud, Orsay, DOUGLAS HOLMES, Boston University A spherical shell under external pressure will eventually buckle locally
through the development of a dimple. However, when a free spherical shell is subject to variations in natural curvature, it will either buckle globally or snap
towards a buckled configuration. We study the similarities and differences between pressure and curvature instabilities in spherical shells. We show how the
critical buckling natural curvature is largely independent of the thinness and half-angle of the shell, while the critical snapping natural curvature grows linearly
with the half-angle. As a result, we demonstrate how a critical half-angle, depending only on the thinness of the shell, sets the threshold between two different
kinds of snapping: as a rule of thumb, shallow shells snap into everted shells, while deep shells snap into buckled shells. As the developed models are purely
geometrical, the results are applicable to a large variety of stimuli and scales.
1 NSF CAREER CMMI-1454153
5:06PM C15.00012 Buckling shells are also swimmers1 , CATHERINE QUILLIET, LIPhy, Universit Grenoble Alpes &
CNRS, DYFCOM BUBBLEBOOST TEAM2 We present an experimental and numerical study on the displacement of shells undergoing deformations in a
fluid. When submitted to cycles of pressure difference between outside and inside, a shell buckles and debuckles, showing a succession of shapes and a dynamics
that are different during the two phases. Hence such objects are likely to swim, including at low Reynolds (microscopic scale). We studied the swimming of
buckling/debuckling shells at macroscopic scale using different approaches (force quantization, shape recording, displacement along a frictionless rail, study of
external flow using PIV), and showed that inertia plays a role in propulsion, even in situations where dimensionless numbers correspond also to microswimmers
in water. Different fluid viscosities were explored, showing an optimum for the displacement. Interestingly, the most favorable cases lead to displacements in
the same direction and sense during both motor stroke (buckling phase) and recovery stroke (de-buckling phase). This work opens the route for the synthesis
with high throughput of abusively simple synthetic swimmers, possibly gathered into nanorobots, actuated by a scalar field such as the pressure in echographic
devices.
1 Universite Grenoble Alpes, CNRS, European Research Council
2 Adel Djellouli, Gwennou Coupier, Catherine Quilliet, Philippe Marmottant
5:18PM C15.00013 Motion of a rigid sphere through an elastic tube with a lubrication film1 ,
MARIE TANI, Ochanomizu University and PMMH-ESPCI, PARISTECH, THOMAS CAMBAU, JOSE BICO, ETIENNE REYSSAT, PMMH-ESPCI, PARISTECH
The transport of soft objects through small rigid channels is a common problem in the biological world; red blood cells are deformed when passing through
small capillaries and polymer coils can make their way through minute pores. We study the opposite model problem of a rigid sphere through a narrower elastic
tube. The frictional force is measured while the sphere is pulled in the elastic tube at constant velocity. In addition to the dry case, we test the same system but
we lubricate the sphere-tube contact with a viscous liquid. Friction generally decreases compared to the dry case owing to the lubrication film, but it depends
on viscosity and velocity. As a result, geometry, mechanical properties of the tube, friction or lubrication mechanisms, and wetting properties determine the
dynamics of the entrapped sphere. We present experimental results on this problem, together with scaling law analysis.
1 M.T. is supported by the JSPS Research Fellowships for Young Scientists. This work was partially supported by a Grant-in-Aid for JSPS Fellows
(Grant number 15J10394).

Session C16 GSOFT GSNP: Focus Sesssion: Mechanical Singularities in Soft Matter II 275 -
Jasper van der Gucht, Wageningen University
2:30PM C16.00001 Void Collapse as a Platform for Observing the Effects of Strain Stiffening
on Creasing , MATTHEW MILNER, SHELBY HUTCHENS, University of Illinois Urbana-Champaign Creasing in soft materials occurs when initially
flat surfaces are subjected to a critical field of strain, whereupon self-contact occurs. In Neo-Hookean solids this has been predicted and observed to occur at a
biaxial compressive stretch of 0.75, independent of modulus. More recently, theory predicts that constitutive response, specifically strain stiffening, plays a role
in delaying crease onset to larger values of stretch [Jin & Suo, JMPS 2015]. We validate this prediction experimentally using a unique void collapse geometry
in which water droplets embedded in PDMS are evaporated, placing the inner surface under biaxial compression. We analyze images of the collapsing droplet
during evaporation to determine: void size reduction, crease onset, and crease evolution. The observed crease onset as a function of crosslinking ranges from a
compressive stretch of 0.758 0.007 to 0.0.728 0.016. Furthermore, we measure that the increased crosslinking over this range decreases the onset of limiting
stretch, Jlim from infinity (Neo-Hookean) to Jlim = 6.3 1.3 (Gent model). Accounting for these experimentally determined limiting stretch values results in
excellent agreement between theory and our experimentally observed crease onset, requiring no fitting parameters.
2:42PM C16.00002 How holes can reinforce soft solids , ROBERT STYLE, ETH Zrich Normally embedding holes in
a solid makes it softer. However, when the solid is small enough, the opposite can be true. We show this with soft composites (consisting of liquid droplets
embedded in a soft silicone gel) which stiffen as the volume fraction of droplets increases. This is due to the surface stress of the gel/liquid interface. We also
discuss the time-dependent behaviour of these materials.
2:54PM C16.00003 Geometric singularities in the mechanics of strings and rods , HARMEET SINGH,
JAMES HANNA, Virginia Tech We will discuss propagating geometric discontinuities in one-dimensional bodies, particularly those mediated by partial contact
with obstacles that may serve as singular sources of momentum and energy. Invariance arguments and basic assumptions about contact interactions reveal
counterintuitive behavior during pick-up, lay-down, impact, peeling, and other processes. Related phenomena can be found in string instruments, mooring lines,
and many other systems.
3:06PM C16.00004 Combinatorial Design of Origami Strips , PETER DIELEMAN, SCOTT WAITUKAITIS, Leiden
University, MARTIN HECKE, Leiden University & FOM institute AMOLF Combinatorial design of origami patterns holds great promise for creating shape-
shifting materials. Here we will show that a previously overlooked symmetry in the folding motion of 4-vertices can be exploited to create rigidly foldable origami
patterns with unit cells containing an arbitrary number of vertices. Fold patterns with this symmetry can be constructed combinatorially, by adding together 2
by 2 vertex puzzle pieces. We will focus on a subclass of these patterns, which consists out of fold patterns with two folding branches. We will show that these
two branches can be programmed such that they fold into the shape of 2 complexly curved, quasi 1D strips. Therefore, fold patterns in this subclass have the
ability to shift from one preprogrammed shape, into another.
3:18PM C16.00005 An elastic dimpling instability with Kosterlitz-Thouless character and a

precursor role in creasing , TYLER ENGSTROM, JOSEPH PAULSEN, JENNIFER SCHWARZ, Syracuse University Creasing instability,
also known as sulcification, occurs in a variety of quasi-2d elastic systems subject to compressive plane strain, and has been proposed as a mechanism of brain
folding. While the dynamics of pre-existing creases can be understood in terms of crack propagation, a detailed critical phenomena picture of the instability is
lacking. We show that surface dimpling is an equilibrium phase transition, and can be described in a language of quasi-particle excitations conceptualized as
ghost fibers within the shear lag model. Tension-compression pairs (dipoles) of ghost fibers are energetically favorable at low strains, and the pairs unbind
at a critical compressive plane strain, analogously to vortices in the Kosterlitz-Thouless transition. This dimpling transition bears strong resemblance to the
creasing instability. We argue that zero-length creases are ghost fibers, which are a special case of ghost slabs. Critical strain of a ghost slab increases linearly
with its length, and is independent of both shear modulus and system thickness.
3:30PM C16.00006 Dynamics in thin folded polymer films1 , ANDREW CROLL, DAMITH ROZAIRO, North Dakota
State Univ Origami and Kirigami inspired structures depend on a complex interplay between geometry and material properties. While clearly important
to the overall function, very little attention has focused on how extreme curvatures and singularities in real materials influence the overall dynamic behaviour
of folded structures. In this work we use a set of three polymer thin films in order to closely examine the interaction of material and geometry. Specifically,
we use polydimethylsiloxane (PDMS), polystyrene (PS) and polycarbonate (PC) thin films which we subject to loading in several model geometries of varying
complexity. Depending on the material, vastly different responses are noted in our experiments; D-cones can annihilate, cut or lead to a crumpling cascade
when pushed through a film. Remarkably, order can be generated with additional perturbation. Finally, the role of adhesion in complex folded structures can be
addressed.
1 AFOSR under the Young Investigator Program (FA9550-15-1-0168)
3:42PM C16.00007 Poking pre-tensed elastic membranes: Regularization via a singularity ,

DOMINIC VELLA, University of Oxford, BENNY DAVIDOVITCH, UMass Amherst Indentation of thin elastic membranes is increasingly being used as a
method of determining not only the elastic properties, but also the surface energy of such solids. Inspired by the indentation metrology of graphene and other
very thin solids, which typically use an atomic force microscope or other small scale indenter, we study the idealized problem of the indentation of a pre-tensed
elastic membrane. As might be expected, the limit of a point indenter has a singular stress field close to the point of indentation. However, this singularity is
important for properly understanding the case of an indenter of small, but finite, size, and also regularizes an apparent softening of membranes as the indenter
size shrinks. We then show that many previous experiments lie in an intermediate regime where the use of approximate analytical results leads to large relative
errors and suggest how these problems might be avoided experimentally.
3:54PM C16.00008 Pattern zoology in biaxially pre-stretched elastic bilayers: from wrinkles
and creases to fracture-like ridges , RASHED AL-RASHED, FRANCISCO LOPEZ JIMNEZ, PEDRO REIS, Massachusetts Institute of
Technology The wrinkling of elastic bilayers under compression has been explored as a method to produce reversible surface topography, with applications
ranging from microfluidics to tunable optics. We introduce a new experimental system to study the effects of pre-stretching on the instability patterns that result
from the biaxial compression of thin shells bound to an elastic substrate. A pre-stretched substrate is first prepared by pressurizing an initially flat elastomeric
disk and bulging it into a nearly hemispherical thick shell. The substrate is then coated with a thin layer of a polymer suspension, which, upon curing, results in
a thin shell of nearly constant thickness. Releasing the pre-stretch in the substrate by deflating the system places the outer film in a state of biaxial compression,
resulting in a variety of buckling patterns. We explore the parameter space by systematically varying the pre-stretch, the substrate/film stiffness mismatch,
and the thickness of the film. This results in a continuous transition between different buckling patterns, from the dimples and wrinkles that are traditionally
associated with the buckling of elastic bilayers, to creases and high aspect ratio fracture-like ridges, where the pre-stretch plays an essential role.
4:06PM C16.00009 Drop equilibrium on charged, elastic surfaces , HAOYUAN JING, SHAYANDEV SINHA,
SIDDHARTHA DAS, University of Maryland, College Park A liquid drop equilibrates on a partially-wetting, solid surface by selecting Youngs angle as its
contact angle. This simple picture gets altered in case the substrate is elastic. The resulting solid deformation ensures that the corresponding contact angle
selection necessitates a combined macroscopic and microscopic description with the angles (both macroscopic and microscopic) demonstrating a behavior dictated
by the Neumanns Law. Here we theoretically study the role of the presence of surface charges and the corresponding electric double layer (EDL) localized at
the drop-soft-solid interface in dictating the corresponding drop equilibrium. This theoretical model, which is capable of quantifying the drop shape on a soft
solid for the general case of sl not equal to sv in a thermodynamically-consistent framework, relies on the properties of the PDMS (polydimethylsiloxane) that
has been the most widely used soft solid for quantifying such drop equilibrium. Our results reveal that (a) enhancement in the degree of softness ensures
that the equilibrium contact angles transit from the EDL-modified Youngs law (rigid limit) to the EDL-modified Neumanns law (soft limit), (b) there is an
increase in the soft-solid deformation and apparent hydrophilicity of the drop with the EDL effects, and (c) the EDL effects become more significant when the
soft solid is more hydrophilic to the drop. All these findings establishes the most remarkable softness enhancing capabilities of surface charges in the context
of elastocapillarity.
4:18PM C16.00010 Singularities at contact: mechanics of a liquid drop on a solid film , BENNY
DAVIDOVITCH, UMass Amherst, DOMINIC VELLA, Oxford University Partial wetting of solid surfaces is a classical phenomenon, which underlies many
elasto-capillary problems. It is thus surprising that some key aspects of partial wetting create much confusion among workers in this field. At the heart of this
confusion is the interplay of two kinds of singular processes: First- matching three continuum phases at the contact line; Second doing so with vanishing
strain for an inextensible solid phase. In this talk I will address the contact of a liquid drop on a thin, stiff solid film, suspended between fasteners or subjected
to fixed tensile loads. In such a set-up, the mechanics is doubly singular, reflecting high bendability together with near inextensibility of the film. Several groups
suggested recently that the deformation of the film induced by the drop allows measuring the solid-liquid and solid-vapor surface energies, or a pre-tension
in the suspended film. I will explain the fundamental error that underlies such proposals, and will describe a solution to this problem. Our solution employs
singular perturbation theory, and takes into full consideration solid elasticity and surface energy.
4:30PM C16.00011 Oxide-Mediated Fingering Instabilities in Liquid Metals , KAREN DANIELS, COLLIN
EAKER, DAVID HIGHT, JOHN OREGAN, MICHAEL DICKEY, North Carolina State University Fluid instabilities that form repeating, self-similar patterns
are seen in a variety of natural and laboratory phenomena. Liquid metals are an unlikely candidate for these types of instabilities due to the large energetic
penalty associated with increased surface area, yet these instabilities can be driven by electrochemical oxidation of a droplet in an aqueous solution. This
oxidation lowers the effective interfacial tension of the metal, thereby inducing drastic and reversible shape changes in a gallium-based liquid metal alloy. We
demonstrate via a box-counting method that the fractal dimension (D = 1.3 0.05) of the spreading metal places it in a different universality class than
viscous fingering or diffusion-limited-aggregation (D = 1.713 0.003). By characterizing the volume and electric potential dependency of the shape change
over time, we show that a growing surface oxide layer both creates and suppresses instabilities. Promoting and suppressing these instabilities may be useful for
shape reconfigurable electronic, electromagnetic, and optical devices that take advantage of the metallic property of the liquid.
4:42PM C16.00012 Anisotropic Exponents for Avalanche Correlation Lengths in Self-Affine

Growth of Magnetic Domains1 , JOEL CLEMMER, MARK ROBBINS, Johns Hopkins University Driven interfaces in a wide variety of
systems undergo a critical depinning transition as the driving force is increased to a critical value, Fc . Near this transition, growth consists of discrete avalanches
with a power law distribution of sizes and a diverging length scale along the interface k |Fc F |k . Scaling theories often assume that correlations
perpendicular to the interface diverge with an exponent = k , where is the self-affine roughness exponent 2 . We simulate depinning of a self-affine
domain wall in the 3D random field Ising model to determine the ratio /k . Analyzing individual avalanches show that the height l and width along
the interface lk scale as l lk with = 0.9 0.05 over 3 decades in systems of 1010 spins. This value of is significantly greater than 0.67. Finite size
scaling was used to confirm the value of . The probability of reaching the top of a system of width L and height L as a function of |F Fc |L1/k collapses
for = 0.9 0.03. We discuss the implications for other scaling relations and the conditions where and should differ.
1 Support provided by: DMR-1411144; NSF IGERT-0801471; ARL W911NF-12-2-0022

2 O. Narayan, D. Fisher PRB 82 (1993)
4:54PM C16.00013 Friction is Fracture: a new paradigm for the onset of frictional motion1 ,
JAY FINEBERG, The Racah Institute of Physics, The Hebrew University of Jerusalem Friction is generally described by a single degree of freedom, a friction
coefficient. We experimentally study the space-time dynamics of the onset of dry and lubricated frictional motion when two contacting bodies start to slide. We
first show that the transition from static to dynamic sliding is governed by rupture fronts (closely analogous to earthquakes) that break the contacts along the
interface separating the two bodies. Moreover, the structure of these laboratory earthquakes is quantitatively described by singular solutions originally derived
to describe the motion of rapid cracks under applied shear. We demonstrate that this framework quantitatively describes both earthquake motion and arrest.
This framework also providing a new window into the hidden properties of the micron thick interface that governs a bodys frictional properties. Using this
window we show that lubricated interfaces, although slippery, actually becomes tougher; lubricants significantly increase dissipated energy during rupture.
The results establish a new (and fruitful) paradigm for describing friction.
1 Israel Science Foundation, ERC

Session C17 GSOFT: Self-Assembly I: Nanoparticles and Colloids 276 - Greg van Anders, University of
Michigan
2:30PM C17.00001 Entropically Stabilized Colloidal Crystals Hold Entropy in Collective

Modes1 , JAMES ANTONAGLIA, GREG VAN ANDERS, SHARON GLOTZER, Univ of Michigan - Ann Arbor Ordered structures can be stabi-
lized by entropy if the system has more ordered microstates available than disordered ones. However, locating the entropy in an ordered system is challenging
because entropic ordering is necessarily a collective effort emerging from the interactions of large numbers of particles. Yet, we can characterize these crystals
using simple traditional tools, because entropically stabilized crystals exhibit collective motion and effective stiffness. For a two-dimensional system of hard
hexagons, we calculate the dispersion relations of both vibrational and librational collective modes. We find the librational mode is gapped, and the gap provides
an emergent, macroscopic, and density-dependent length scale. We quantify the entropic contribution of each collective mode and find that below this length
scale, the dominant entropic contributions are librational, and above this length scale, vibrations dominate. This length scale diverges in the high-density limit,
so entropy is found predominantly in libration near dense packing.
1 NationalScience Foundation Graduate Research Fellowship Program Grant No. DGE 1256260, Advanced Research Computing at the University of
Michigan, Ann Arbor, and the Simons Foundation
2:42PM C17.00002 Insights into Inverse Materials Design from Phase Transitions in Shape
Space1 , ROSE CERSONSKY, GREG VAN ANDERS, PAUL M. DODD, SHARON C. GLOTZER, Univ of Michigan - Ann Arbor In designing new
materials for synthesis, the inverse materials design approach posits that, given a structure, we can predict a building block optimized for self- assembly. How
does that building block change as pressure is varied to maintain the same crystal structure? We address this question for entropically stabilized colloidal crystals
by working in a generalized statistical thermodynamic ensemble where an alchemical potential variable is fixed and its conjugate variable, particle shape, is
allowed to fluctuate. We show that there are multiple regions of shape behavior and phase transitions in shape space between these regions. Furthermore, while
past literature has looked towards packing arguments for proposing shape-filling candidate building blocks for structure formation, we show that even at very
high pressures, a structure will attain lowest free energy by modifying these space-filling shapes.
1 U.S.Army Research Office under Grant Award No. W911NF-10-1-0518, Emerging Frontiers in Research and Innovation Award EFRI-1240264, National
Science Foundation grant number ACI- 1053575, XSEDE award DMR 140129, Rackham Merit Fellowship Program
2:54PM C17.00003 Structure and Symmetry of Ground States of Colloidal Clusters1 , ELLEN D
KLEIN, W. BENJAMIN ROGERS, VINOTHAN N. MANOHARAN, Harvard Univ We experimentally study colloidal clusters consisting of 6 to 100 spherical
particles bound together with short range, DNA-mediated attractions. These clusters are a model system for understanding colloidal self-assembly and dynamics,
since the positions and motion of all particles can be observed in real space. For 10 particles and fewer, the ground states are degenerate, and, as shown in
previous work [1], the probabilities of observing specific clusters depend primarily on their rotational entropy, which is determined by symmetry. Thus less
symmetric structures are more frequently observed. However, for larger numbers of particles the ground states appear to be subsets of close-packed lattices,
which tend to have higher symmetry. To understand how this transition occurs as a function of the number of particles, we coat colloidal particles with
complementary DNA strands that induce a short-range, temperature-dependent interparticle attraction. We then assemble and anneal an ensemble of clusters
with 10 or more particles. We characterize the number of apparent ground states, their symmetries, and their probabilities as a function of the size of the cluster
using confocal microscopy. 1. The Free-Energy Landscape of Clusters of Attractive Hard Spheres, G. Meng, et. al. Science
1 Thiswork is supported by NSF DMR-1306410. This material is based upon work supported by the National Science Foundation Graduate Research
Fellowship Program.
3:06PM C17.00004 Self-assembly of patchy particles: role of patch number , DEBRA AUDUS, National
Institute of Standards and Technology, FRANCIS STARR, Wesleyan University, JACK DOUGLAS, National Institute of Standards and Technology The
canonical model of patchy particles, a hard sphere decorated with attractive patches, has been used to describe solutions of small globular proteins, as well as
micron-size particles with attractive patches. Previously, we extended the canonical model by introducing an isotropic, attractive interaction. Using Monte Carlo
simulations and an analytic, Wertheim based mean-field theory, we found that although the location of the self-assembly transition lines were dependent on the
isotropic interaction strength, the nature of the self-assembly was unaffected. Specifically, we developed a formalism to describe a master curve for the average
molecular mass by combining Flory-Stockmayer theory with an analysis of the thermodynamics of association. We also found that the self-assembled clusters
have a fractal dimension of two; this value is consistent with randomly branched polymers swollen by repulsive self-excluded volume interactions. Extending
this work, we consider the role of patch number and find that the formalism still holds but becomes dependent on the number of patches. We explore the
experimental implications of this finding and investigate the role of patch number on cluster shape.
3:18PM C17.00005 Plastic crystal to crystal transition in mesoscopic colloidal plates , BINBIN
LUO, ZIXUAN WU, AHYOUNG KIM, ZIHAO OU, JUYEONG KIM, QIAN CHEN, Department of Materials Science and Engineering, University of Illinois at
Urbana-Champaign We introduce mesoscopic colloidal plates as a new type of building blocks that integrate micron-sized plate edge length to facilitate
optical microscopy imaging and nano-sized thickness to allow fast diffusion and fluctuation dynamics comparable to nanoscale objects. The mesoscopic nature
of plate and interaction length scales together complicate the free energy landscape for the self-assembly of plates. We observe experimentally the formation of a
three-dimensional closely-packed honeycomb lattice, and more notably, the relaxation of that lattice upon expansion into a positionally ordered and orientationally
disordered plastic crystal. Direct optical microscopy imaging and single-particle tracking allow us to elucidate the entropy origin of the plastic crystal as well as
the lattice relaxation.
3:30PM C17.00006 DNA Origami Wrapped Colloids for Programmable Self-Assembly , XIAOJIN
HE, Center for Soft Matter Research, New York University, MATAN YAH BEN ZION, Department of Physics, New York University, RUOJIE SHA, Department
of Chemistry, New York University, YIN ZHANG, Department of Physics, New York University, NADRIAN SEEMAN, Department of Chemistry, New York
University, PAUL CHAIKIN, Department of Physics, New York University Here we demonstrate a strategy for functionalizing colloids to realize fully addressable,
oriented binding sites on the colloidal surface using DNA origami belts as cages to wrap over colloidal particles. DNA origami, as a print-board, provides great
directionality and flexibility in assembling particles. In order to match the microscopic particles, we first assemble DNA origami tiles into micro-sized DNA origami
linear or cross-shape belts. Short single-stranded handles, decorated on one side of the DNA origami belt, can hybridize to complementary strands coating on
the particle and wrap around the particle. By placing sticky ends on different positions on the other side of the DNA origami belts, we can assemble the DNA
origami wrapped colloids with complementary particles into finite clusters with different symmetries or arbitrary configurations. These DNA origami wrapped
colloids can also serve as building units to directionally and specifically organize themselves into higher-ordered architectures via origami-origami interactions.
3:42PM C17.00007 Amplified Self-replication of DNA Origami Nanostructures through Multi-

cycle Fast-annealing Process , FENG ZHOU, Center for Soft Matter Research, New York University, Department of Physics, New York
University, REBECCA ZHUO, Department of Chemistry, New York University, XIAOJIN HE, Center for Soft Matter Research, New York University, Department
of Physics, New York University, RUOJIE SHA, Center for Soft Matter Research, New York University, Department of Chemistry, New York University, NADRIAN
SEEMAN, Department of Chemistry, New York University, PAUL CHAIKIN, Center for Soft Matter Research, New York University, Department of Physics, New
York University We have developed a non-biological self-replication process using templated reversible association of components and irreversible linking with
annealing and UV cycles. The current method requires a long annealing time, up to several days, to achieve the specific self-assembly of DNA nanostructures.
In this work, we accomplished the self-replication with a shorter time and smaller replication rate per cycle. By decreasing the ramping time, we obtained the
comparable replication yield within 90 min. Systematic studies show that the temperature and annealing time play essential roles in the self-replication process.
In this manner, we can amplify the self-replication process to a factor of 20 by increasing the number of cycles within the same amount of time.
3:54PM C17.00008 Characterizing the dynamics of phase transitions of DNA-grafted colloidal

particles , ALEXANDER HENSLEY, W. BENJAMIN ROGERS, Martin A. Fisher School of Physics, Brandeis University Grafting DNA onto colloidal
particles can program them with information that tells them exactly how to self-assemble. Advances in our understanding of these specific interactions have
enabled the assembly of many crystal phases and could be extended to the assembly of prescribed structures. However, structure is just one piece of the
puzzle; self-assembly describes a phase transition between a disordered state and an ordered state, or a pathway on a phase diagram. In this talk I present
an experimental study of the dynamics of these phase transitions in suspensions of polystyrene particles grafted with single-stranded DNA. Hybridization of
complementary DNA grafted to particles, as well as binding of free DNA strands in solution, drives colloids to aggregate in a tunable manner. By varying the
concentration of free strands in solution, colloid volume fraction, and interaction strength, we explore the roles of the pair interaction and binding kinetics on
the dynamics of assembly. Using differential dynamic microscopy we extract the changing hydrodynamic size of clusters of colloids as the system evolves with
time. These experiments could provide useful insights into dynamics of phase transitions, such as the presence and heights of barriers to assembly.
4:06PM C17.00009 Self-Assembly of Janus Colloids under Flow1 , ARASH NIKOUBASHMAN, Johannes Gutenberg
University Mainz Functionalized colloids have attracted an increasing amount of attention due to their inherent capacity to self-assemble into complex
hierarchical structures, such as micelles, vesicles, or lamellar phases. The majority of previous studies has focused on the equilibrium behavior of these systems in
the bulk, where self-assembly occurs as the result of the interplay between the particle interactions and diffusive transport. However, equilibrium is often never
reached in many biological and physical systems due to external fields or dynamic arrest. To study these non-equilibrium situations, we performed molecular
dynamics simulations of Janus colloids under flow. At rest, the Janus colloids spontaneously assembled into spherical micelles. Under strong shear, they broke
up into smaller fragments and isolated particles. Nonetheless, an intermediate shear rate regime was found where the growth of the micelles was favored. The
simulations revealed that clusters composed of either 6 or 13 particles were most stable towards shear due to the high geometric symmetry of these aggregates.
Furthermore, a sizable fraction of free particles and small clusters with 3 and 4 members was found at the walls when the channel was made out of a comparably
solvophobic material as the colloids.
1 German Research Foundation (DFG), Project No. NI 1487/2-1

4:18PM C17.00010 Self-assembly of colloids under periodically-reversed sedimentation.1 , COLINE
BRETZ, Solvay, CNRS, University of Pennsylvania, JEAN BAUDRY, ESPCI, DENIS BARTOLO, ENS Lyon, ARJUN YODH, University of Pennsylvania, REMI
DREYFUS, Solvay, CNRS, University of Pennsylvania Hyperuniform materials have attracted increasing interest over the past decade due to their potential
exciting photonic properties. Motivated by the exploration of novel ways of assembling hyperuniform materials, we are performing an echo protocol on
micrometer-sized colloidal particles under sedimentation in a Hele-Shaw cell. Using a combination of static light scattering, differential dynamics microscopy
and direct imaging, we will show how we can follow the structural and dynamical changes of these systems and characterize their hyperuniformity.
1 We acknowledge the support of Solvay, CNRS, NSF Grant DMR12-05463, NSF-MRSEC Grant DMR11-20901, and NASA Grant NNX08AO0G.
4:30PM C17.00011 Tunable Gaussian modulus directs catenoid formation from 2D colloidal
membranes , ANDREW BALCHUNAS, Brandeis University, PRERNA SHARMA, Indian Institute of Science Bangalore, ZVONIMIR DOGIC, Brandeis
University Monodisperse, chiral rod-like particles assemble into one rod-length thick smectic layers, named colloidal membranes, when mixed with a non-
adsorbing depleting polymer. It has been shown, using polarization microscopy, that a membrane assembled from rods of similar chirality will exhibit a uniform
twist along its edge, while the bulk remains untwisted. When rods of opposite chiralities are mixed, a membrane may have the edge twist of either handedness.
This resolves itself as a membrane with scalloped edges, where two adjacent lobes exhibit opposite handedness. As a result, the membrane becomes a 3
dimensional structure. The energetic penalty for creating scalloped edges is compensated by the deformation energy due to Gaussian curvature. Since the
overall mean curvature is zero but the structure exhibits an overall negative Gaussian curvature, the Gaussian modulus for a colloidal membrane must be positive
to minimize its energy. In this research, we show that the Gaussian modulus can be tuned using a system of two rod types with different lengths and similar
handedness. Using this system, self-assembly can be directed to form flat membranes, saddles, and catenoids by changing the Gaussian modulus. The magnitude
of the modulus is controlled by varying the fraction of short to long rods, and depletant concentration.
4:42PM C17.00012 Programmable Self-assembly of Hydrocarbon-capped Nanoparticles: Role

of Chain Conformations1 , CURT WALTMANN, NATHAN HORST, Department of Materials Science and Engineering, Iowa State University and
Ames Lab, ALEX TRAVESSET, Department of Physics and Astronomy, Iowa State University and Ames Lab Nanoparticle superlattices (NPS), i.e. crystalline
arrangements of nanoparticles, are materials with fascinating structures, which in many cases are not possible to attain from simple atoms or molecules. They
also span a wide range of possible applications such as metamaterials, new energy sources, catalysis, and many others. In this talk, we present a theoretical
and computational description of the self-assembly of nanoparticles with hydrocarbons as capping ligands. Usually, these systems have been described with hard
sphere packing models. In this talk, we show that the conformations of the hydrocarbon chains play a fundamental role in determining the equilibrium phases,
including and especially in binary systems.
1 The work of CW was supported by a DOE-SULI internship from May-December 2016, and by NSF, DMR-CMMT 1606336 CDSE: Design Principles
for Ordering Nanoparticles into Super-crystals after January 1st.
4:54PM C17.00013 Flash NanoPrecipitation as a scalable platform for the production of struc-
tured and hybrid nanocolloids , VICTORIA LEE, CHRIS SOSA, Princeton University, RUI LIU, Tongji University, ROBERT PRUDHOMME,
RODNEY PRIESTLEY, Princeton University Geometrically-structured polymer nanocolloids have been widely investigated for their unique properties, which
are derived from their anisotropy. Decoration with inorganic nanoparticles in a controlled manner could induce another level of functionality into structured
nanocolloids that could enable applications in fields such as re-writeable electronics and biphasic catalysis. Here, Flash NanoPrecipitation (FNP) is demonstrated
as a one-step and scalable process platform to manufacture hybrid polymer-inorganic nanocolloids in which one phase is selectively decorated with a metal
nanocatalyst by tuning the interactions between the feed ingredients. For instance, by modifying polymer end-group functionality, we are able to tune the
location of the metal nanocatalyst, including placement at the Janus nanocolloid circumference. Moreover, the addition of surfactant to the system is shown
to transform the Janus nanocolloid structure from spherical to dumbbell or snowman while still maintaining control over nanocatalyst location. Considering the
flexibility and continuous nature of the FNP process, it offers an industrial-scale platform for manufacturing of nanomaterials that are anticipated to impact
many technologies.
5:06PM C17.00014 The Role of Ligand in the Structural Properties of Self-Assembled

Nanoparticle Films1 , MELANIE CALABRO, SEAN GRIESEMER, QUAN PEIYU, WEI BU, STUART A. RICE, BINHUA LIN, Univ of Chicago
Thiol-functionalized self-assembled films of gold nanoparticles (NPs) at the air/water interface assemble into monolayers with particular properties as a function
of thiol concentration and chain length. Previous studies have shown that such films exhibit diverse mechanical responses as a function of these parameters,
but a conception of what the responsible underlying structure is has not been elucidated. We use grazing incidence X-ray diffraction (GIXD) to perform a
comprehensive study of the interparticle spacing and correlation length of our films for a range of thiol concentrations, and for several different thiol chain
lengths. Further, we provide a novel interpretation of how the nanometer-scale structure of our thiol-ligated NP films evolves with different thiol parameters,
based on an understanding of the process and controlling parameters of thiol adsorption on to the gold itself. Our experiments and interpretation reveal that
even at traditionally considered high thiol concentrations, gold NPs are not fully covered by a monolayer of ligands, thus allowing thiol molecules freedom to
crumple and/or interdigitate and thereby enabling the ligand-based interactions that contribute to the observed unusual strength and mechanical properties of
the films.
1 NSF MRSEC (DMR-1420709), Dreyfus Foundation (SI-14-014), ChemMatCARS Sector 15 is supported by the National Science Foundation under
grant number NSF/CHE-1346572
5:18PM C17.00015 Hyperuniform Disordered photonic bandgap materials, from 2D to 3D,

and their applications1 , WEINING MAN, Department of Physics and Astronomy, San Francisco State University, MARIAN FLORESCU,
Advanced Technology Institute, University of Surrey, UK, SHERVIN SAHBA, Department of Physics and Astronomy, San Francisco State University, STEVEN
SELLERS, Advanced Technology Institute, University of Surrey, UK Recently, hyperuniform disordered systems attracted increasing attention due to their
unique physical properties and the potential possibilities of self-assembling them. We had introduced a class of 2D hyperuniform disordered (HUD) photonic
bandgap (PBG) materials enabled by a novel constrained optimization method for engineering the materials isotropic photonic bandgap. The intrinsic isotropy
in these disordered structures is an inherent advantage associated with the lack of crystalline order, offering unprecedented freedom for functional defect design
impossible to achieve in photonic crystals. Beyond our previous experimental work using macroscopic samples with microwave radiation, we demonstrated
functional devices based on submicron-scale planar hyperuniform disordered PBG structures further highlight their ability to serve as highly compact, flexible and
energy-efficient platforms for photonic integrated circuits. We further extended the design, fabrication, and characterization of the disordered photonic system
into 3D. We also identify local self-uniformity as a novel measure of a disordered networks internal structural similarity, which we found crucial for photonic
band gap formation.
1 National Science Foundations award DMR-1308084

Session C18 GSOFT DBIO: Physics of Bio-inspired Materials I 277 - Sung Hoon Kang Kyoo Chul Park,
Johns Hopkins University, Northwestern University
2:30PM C18.00001 Polypeptide Liquid Crystal Assisted Assembly of Cylindrically Symmet-

ric Silica-Polypeptide Hybrid Microparticles1 , PAUL RUSSO, CORNELIA ROSU, SHANE JACOBEEN, Georgia Inst of Tech,
KATHERINE PARK, Molecular Vista, PETER YUNKER, ELSA REICHMANIS, Georgia Inst of Tech Liquid crystals can organize dispersed particles into
exotic structures. Matching the particle surface coating to the chemistry of the mesogenic phase permits a tight focus on factors such as extended particle
shape. The colloidal particles developed for this work consist of a magnetic and fluorescent cylinder-like silica core. One end of the silica is rounded, almost
hemispherical, giving the particles a bullet-like shape. These particles are functionalized with helical poly(-stearyl-L-glutamate) and dispersed, at different
concentrations in cholesteric liquid crystals (ChLC) of the same polymer in tetrahydrofuran. Defects introduced by the particles to the director field of the bulk
PSLG/THF host led to a variety of phases, including a quasi-hexagonal alignment of the particles.
2:42PM C18.00002 Microstructures in a phase separating chiral membrane1 , RAUNAK SAKHARDANDE,

ARVIND BASKARAN, MICHAEL HAGAN, APARNA BASKARAN, BULBUL CHAKRABORTY, Brandeis Univ Chiral rod-like particles suspended in the
presence of non-adsorbing polymer are driven by depletion interactions to form diverse high-order assemblies. Of particular interest are colloidal membranes,
which is a one rod-length-thick monolayer of vertically aligned rods. Here, we discuss the phase behavior of colloidal membranes comprised of three rod species.
One has a short length and right-handed chirality, the other two have long lengths and respectively right- and left-handed chirality. Experiments have shown that
such a system undergoes microphase separation, with the short rods forming finite-sized domains floating in a background of the two long species. Tuning the
background composition to be effectively achiral leads to complex, non-pairwise interactions between domains which exhibit multiple stable minima. We employ
a Ginzburg-Landau description of the system to understand how this behavior depends on chirality and depletion interaction strength, and identify competing
interactions which give rise to the complex inter-domain potentials.
1 This work was supported by the Brandeis University NSF MRSEC, DMR-1420382.
2:54PM C18.00003 Membrane rafts stabilized by chiral liquid crystal correction to bare inter-
facial tension , LOUIS KANG, T. C. LUBENSKY, University of Pennsylvania Lipid rafts are hypothesized to facilitate protein interaction, tension
regulation, and trafficking in biological membranes, but the mechanisms responsible for their formation and maintenance are not clear. Recently, experiments
showed that bidisperse mixtures of filamentous viruses can self-assemble into colloidal monolayers with thermodynamically stable rafts that exhibit chiral structure
and repulsive interactions. We quantitatively explain these observations by modeling the membrane particles as chiral liquid crystals. Chiral twist promotes
the formation of finite-sized rafts by decreasing the effective interfacial tension between rafts and background membrane. It also mediates a repulsion that
distributes rafts evenly throughout the membrane. Although this system is composed of filamentous viruses whose aggregation is entropically driven by dextran
depletants instead of phospholipids and cholesterol with prominent electrostatic interactions, colloidal and biological membranes share many of the same physical
symmetries. Chiral twist can contribute to the behavior of both systems and may account for certain stereospecific effects observed in molecular membranes.
3:06PM C18.00004 Chiral edge fluctuations of colloidal membranes , LEROY JIA, Brown University, MARK
ZAKHARY, ZVONIMIR DOGIC, Brandeis University, ROBERT PELCOVITS, THOMAS POWERS, Brown University Using experiments and theory we study
chiral fluctuations of the edge of a nearly flat colloidal membrane, consisting of rod-like viruses held together by the depletion interaction. Our measurements
show an anomalous peak in the power spectrum around 1 inverse micron. Using an effective theory to describe the liquid crystal degrees of freedom by geometric
properties of the edge, such as length, geodesic torsion, and curvature, we calculate the spectrum of out-of-plane edge fluctuations. The peak arises for
sufficiently strong chirality, and corresponds to the instability of a flat membrane to a shape with helical, rippled edges.
3:18PM C18.00005 Stretching and twisting of colloidal membranes1 , THOMAS POWERS, LEROY JIA,
ROBERT PELCOVITS, Brown University Colloidal membranes consisting of rod-like virus particles held together by the depletion force form flat circular
disks in the presence of a suitable concentration of polymer depletants. When subject to external forces, the disks transform into twisted ribbons. Making the
assumption that the bending stiffness of the membrane is large, and therefore that the membrane has the shape of a minimal surface, we calculate the shape
of the membrane as a function of applied force. Liquid crystalline degrees of freedom are accounted for using geometric properties of the edge such as length,
curvature, and geodesic torsion.
1 NSF MRSEC-1420382 and NSF CMMI-1634552
3:30PM C18.00006 Twisting in a new direction: Conformationally-tunable interactions of rafts

in colloidal membranes , JOIA MILLER, Brandeis University, PRERNA SHARMA, Indian Institute of Science Bangalore, ZVONIMIR DOGIC,
Brandeis University Colloidal membranes composed of micron-long chiral rods provide a rich test system through which to study membrane properties.
Specifically, we can study membrane-mediated interactions using self-assembled rafts of shorter rods suspended in a membrane. These rafts, composed of
right-handed rods, display strong repulsive interactions when in a background membrane of left-handed rods driven by the chirality of the system. We find
that tuning the net chirality of the membrane allows rafts to bind together into groups via an attractive interaction driven by conformational switching of rod
orientation at the rafts edge.
3:42PM C18.00007 Bio-inspired active materials. , PETER FRATZL, Max Planck Institute of Colloids and Interfaces
Biological tissues are naturally interactive and adaptive. In general, these features are due to the action of cells that provide sensing, actuation as well as tissue
remodelling. There are also examples of materials synthesized by living organisms, such as plant seeds, which fulfil an active function without living cells working
as mechanosensors and actuators. Thus the activity of these materials is based on physical principles alone, which provides inspiration for new concepts for
artificial active materials. We will describe structural principles leading to movement in seed capsules triggered by ambient humidity and discuss the influence
of internal architecture on the overall mechanical behaviour of materials, including actuation and motility. Several conceptual systems for actuating planar
structures will be discussed.
4:18PM C18.00008 Mutation at Expanding Front of Self-Replicating Colloidal Clusters , HIDENORI
TANAKA, Harvard University, ZORANA ZERAVCIC, ESPCI PSL Research University, MICHAEL BRENNER, Harvard University We construct a scheme
for self-replicating square clusters of particles in two spatial dimensions, and validate it with computer simulations in a finite-temperature heat bath. We find
that the self- replication reactions propagate through the bath in the form of Fisher waves. Our model reflects existing colloidal systems, but is simple enough
to allow simulation of many generations and thereby the first study of evolutionary dynamics in an artificial system. By introducing spatially localized mutations
in the replication rules, we show that the mutated cluster population can survive and spread with the expanding front in circular sectors of the colony.
4:30PM C18.00009 Strongly Modulated Friction of a Film-terminated Ridge-Channel Struc-

ture , ANAND JAGOTA, ZHENPING HE, Lehigh Univ An anisotropic elastomeric surface comprising an array of ridges separated by channels of varying
width and terminated by a thin film was found to have strongly tunable sliding friction. For small periodic spacing,, when motion is orthogonal to ridges, friction
is significantly reduced, primarily due to deformation that causes loss of contact, a not-uncommon phenomenon for structured elastomeric surfaces. In sharp
contrast, for a range of ridge-ridge spacing, we find surprisingly strong enhancement of sliding friction accompanied by a transition to complex sub-surface
deformation modes, which is distinct from film-terminated fibrillar structures. However, when the motion is parallel to ridges, a different deformation pattern
arises resulting diverse tribological performance. We elucidate the necessary conditions required to trigger these deformation modes and show that they enhance
friction by creating multiple sliding internal interfaces and by unstable release of stored elastic energy.
4:42PM C18.00010 Controlling Interfacial Separation in Porous Structures by Void Patterning

, AHMED GHAREEB, AHMED ELBANNA, Univ of Illinois - Urbana Manipulating interfacial response for enhanced adhesion or fracture resistance is a
problem of great interest to scientists and engineers. In many natural materials and engineering applications, an interface exists between a porous structure
and a substrate. A question that arises is how the void distribution in the bulk may affect the interfacial response and whether it is possible to alter the
interfacial toughness without changing the surface physical chemistry. In this paper, we address this question by studying the effect of patterning voids on the
interfacial-to-the overall response of an elastic plate glued to a rigid substrate by bilinear cohesive material. Different patterning categories are investigated;
uniform, graded, and binary voids. Each case is subjected to upward displacement at the upper edge of the plate. We show that the peak force and maximum
elongation at failure depend on the voids design and by changing the void size, alignment or gradation we may control these performance measures. We relate
these changes in the measured force displacement response to energy release rate as a measure of interfacial toughness. We discuss the implications of our
results on design of bulk heterogeneities for enhanced interfacial behavior.
4:54PM C18.00011 To leak or not to leak: elastic deformation induced by fluid loading in
porous slender structures , ELIZABETH STRONG, HUSSAIN KARIMI , PEDRO M. REIS, Massachusetts Institute of Technology Fluid
flow past thin, reticulated structures is common both in nature (e.g. spider webs, insect wings) and technology (e.g. fabric, wire fences). Whereas flow through
porous media has been studied extensively, the problem of fluid loading of a porous, deformable structure with free boundaries has been much less explored. We
use precision desktop experiments to investigate the specific, yet representative, fluid-structure interaction problem involving the deformation of a porous elastic
plate towed in a fluid bath, across a range of low to moderate Reynolds numbers: 0.1 Re 10. In conjunction, we rationalize our observations and provide
predictive guidelines for determining the drag force applied to porous plates using a reduced theoretical model. Specifically, we are interested in quantifying and
understanding the effects that the porosity and the elasticity of the porous plate coupled with the fluid loading to dictate the equilibrium shapes of the deformed
structure.
5:06PM C18.00012 Curvature induced effects on undulatory waves in lower dimensional elastic
structures. , JONATHAN KERNES, ALEX J. LEVINE, UCLA Nature abounds with a variety of lower dimensional elastic structures, such as stiff
cytoskeletal filaments, cell membranes, graphene sheets, and carbon nanotubes. Understanding their thermal fluctuations demands that one account for the
effect that curvature of the undeformed (i.e. elastic reference) state has on the mechanics of deformation. This results from the fact that curvature couples
in-plane stretching to bending even at linear order in deformation. We investigate the effects of this coupling by studying the scattering of undulatory waves
on elastic rods and membranes from local changes in curvature. We show that curved regions lead to strong backscattering of undulatory waves, suggesting
localization induced by geometry. We also explore the tunneling of undulatory waves through high curvature regions, via their conversion into stretching
modes. Finally, we consider the undulatory wave band structure of periodically curved or corrugated elastic materials.
5:18PM C18.00013 Folding dynamics of linear emulsion polymers into 3D architectures1 , ANGUS
MCMULLEN, DYLAN BARGTEIL, JASNA BRUJIC, NYU Colloidal polymers have been limited to inflexible, solid colloids. Here we show that the fluidity
of emulsion droplets allows for the self-assembly of flexible droplet chains, which can subsequently be folded into 3D structures via secondary interactions.
We achieve this using DNA-guided interactions, to initially form the chain, and then program its folding pathways. When two emulsion droplets labeled with
complementary DNA meet, the balance of hybridization energy and droplet deformation yields an equilibrium patch size. Therefore, the concentration of DNA
on the surface determines the number of droplet-droplet bonds in the assembly. We find that 96% of bound droplets successfully self-assemble into chains.
Droplet binding is a stochastic process, following a Poisson distribution of lengths. Since the fluid droplets can rearrange, we compare the dynamics of emulsion
chains to that of polymers. We also trigger secondary interactions along the chain, causing the formation of specific loops or compact clusters. This approach
will allow us to fold our emulsion polymers into a wide array of soft structures, giving us a powerful biomimetic colloidal system to investigate protein folding
on the mesoscopic scale. This work was supported by the NSF MRSEC Program (DMR-0820341).
1 This work was supported by the NSF MRSEC Program (DMR-0820341).

Session C19 DMP GMAG: DMP/GMAG Awards Session 278-279 - Dan Dessau, University of Colorado
2:30PM C19.00001 George E. Valley, Jr. Prize Talk: Quantum Frustrated Magnetism and its
Expression in the Ground State Selection of Pyrochlore Magnets1 , KATE ROSS, Colorado State University In
the search for novel quantum states of matter, such as highly entangled Quantum Spin Liquids, geometrically frustrated magnetic lattices are essential for
suppressing conventional magnetic order. In three dimensions, the pyrochlore lattice is the canonical frustrated geometry. Magnetic materials with pyrochlore
structures have the potential to realize unusual phases such as quantum spin ice, which is predicted to host emergent magnetic monopoles, electrons, and
photons as its fundamental excitations. Even in pyrochlores that form long range ordered phases, this often occurs through unusual routes such as order by
disorder, in which the fluctuation spectrum dictates the preferred ordered state. The rare earth-based pyrochlore series R2 Ti2 O7 provides a fascinating variety
of magnetic ground states. I will introduce the general anisotropic interaction Hamiltonian that has been successfully used to describe several materials in this
series. Using inelastic neutron scattering, the relevant anisotropic interaction strengths can be extracted quantitatively. I will discuss this approach, and its
application to two rare earth pyrochlore materials, Er2 Ti2 O7 and Yb2 Ti2 O7 , whose ground state properties have long been enigmatic. From these studies,
Er2 Ti2 O7 and Yb2 Ti2 O7 have been suggested to be realizations of quantum order by disorder and quantum spin ice, respectively.
1 This research was supported by NSERC of Canada and the National Science Foundation
3:06PM C19.00002 Synthesis as the heart of New Materials Physics1 , PAUL CANFIELD, Ames Laboratory
and Department of Physics, Iowa State University, Ames, Iowa Humanity needs to find the materials that will ease is growing needs for reliable, renewable,
clean, energy and/or will allow for greater insight into the mysteries of collective and, in some cases, emergent states. The design, discovery and growth of novel
materials is heart of the research effort that will, hopefully address these needs. In this talk I will present a broad overview of New Materials Physics and describe
how a practitioner can go from staring at the periodic table to deciding what the next growth will be. I will present and discuss the three basic motivations
for making a growth: wanting a specific compound; wanting a specific ground state; searching for known and unknown unknowns. Materials discussed will span
superconductors, quasicrystals, heavy fermions, fragile magnets, topological electronic systems, local moment magnets and a few lost puppies. The goal of this
talk is to inspire and entertain, any resemblance to persons living or dead is coincidental.
1 This
work was supported by the U.S. Dept. of Energy, Basic Energy Science, Division of Materials Sciences and Engineering under Contract No.
DE-AC02-07CH11358 as well as by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4411.
3:42PM C19.00003 Mixed Dimensional Van der Waals Heterostructures for Opto-Electronics.1
, DEEP JARIWALA2 , Califonia Institute of Technology The isolation of a growing number of two-dimensional (2D) materials has inspired worldwide efforts to
integrate distinct 2D materials into van der Waals (vdW) heterostructures. While a tremendous amount of research activity has occurred in assembling disparate
2D materials into all-2D van der Waals heterostructures, this concept is not limited to 2D materials alone. Given that any passivated, dangling bond-free
surface will interact with another via vdW forces, the vdW heterostructure concept can be extended to include the integration of 2D materials with non-2D
materials that adhere primarily through noncovalent interactions. In the first part of this talk I will present our work on emerging mixed-dimensional (2D +
nD, where n is 0, 1 or 3) heterostructure devices performed at Northwestern University. I will present two distinct examples of gate-tunable p-n heterojunctions
1. Single layer n-type MoS2 (2D) combined with p-type semiconducting single walled carbon nanotubes (1D) and 2. Single layer MoS2 combined with 0D
molecular semiconductor, pentacene. I will present the unique electrical properties, underlying charge transport mechanisms and photocurrent responses in both
the above systems using a variety of scanning probe microscopy techniques as well as computational analysis. This work shows that van der Waals interactions
are robust across different dimensionalities of materials and can allow fabrication of semiconductor devices with unique geometries and properties unforeseen in
bulk semiconductors. Finally, I will briefly discuss our recent work from Caltech on near-unity absorption in atomically-thin photovoltaic devices.
1 Thiswork is supported by the Materials Research Center at Northwestern University, funded by the National Science Foundation (NSF DMR-1121262)
and the Resnick Sustainability Institute at Caltech.
2 Award talk for Richard L. Greene Dissertation Award in Experimental Condensed Matter or Materials Physics
4:18PM C19.00004 Quantized Faraday and Kerr rotation and axion electrodynamics of a 3D
topological insulator , LIANG WU, Univ of California - Berkeley Topological insulators have been proposed to be best characterized as bulk
magnetoelectric materials which show response functions quantized in terms of fundamental physical constants. It has been predicted that this manifests as
Faraday and Kerr rotations quantized in units of the fine structure constant = e2 /20 hc. We use a charge-transfer-doping preparation to lower the chemical
potential of Bi2 Se3 films into the bulk gap and as low as 30 meV above the Dirac point, and then probe their low-energy electrodynamic response with
high-precision time-domain terahertz polarimetry. As a function of field, a crossover from semi-classical cyclotron resonance to a quantum regime was observed.
In this regime, although the DC transport is still semi-classical, we observed quantized Faraday and Kerr rotations. A non-trivial Berrys phase offset to these
values is consistent with half-integer quantized conductance on each surface and therefore provides evidence for the long-sought axion electrodynamics and
topological magnetoelectric effect. Among other aspects, the unique time structure used in these measurements allow us a direct measure of the fine structure
constant based on a topological invariant of a solid-state system. I will also discuss how optics can detect quantized Hall conductance without involving the
edge states. Main reference: arXiv:1603.04317.
4:54PM C19.00005 David Adler Lectureship Award Talk: III-V Semiconductor Nanowires
on Silicon for Future Devices. , HEIKE RIEL, IBM Research Bottom-up grown nanowires are very attractive materials for direct
integration of III-V semiconductors on silicon thus opening up new possibilities for the design and fabrication of nanoscale devices for electronic, optoelectronic
as well as quantum information applications. Template-Assisted Selective Epitaxy (TASE) allows the well-defined and monolithic integration of complex III-V
nanostructures and devices on silicon. Achieving atomically abrupt heterointerfaces, high crystal quality and control of dimension down to 1D nanowires enabled
the demonstration of FETs and tunnel devices based on In(Ga)As and GaSb. Furthermore, the strong influence of strain on nanowires as well as results on
quantum transport studies of InAs nanowires with well-defined geometry will be presented.

Session C20 DCMP: Heavy Fermions and Interacting f-electron Materials 280 - Rico Schoenemann,
National High Magnetic Field Laboratory: Florida State University
2:30PM C20.00001 Direct measurement of the localized - itinerant transition, hybridization

and spin density waves transition of 5f electrons.1 , SHI-YONG TAN, DONG-HUA XIE, XIN-CHUN LAI, China Acad of Engr
Phys In heavy-fermion compounds, f electrons show both itinerant and localized behavior depending on the external conditions, and the hybridization between
localized f electrons and itinerant conduction bands gives rise to their exotic properties like heavy-fermions, magnetic orders and unconventional superconductivity.
Duo to the risk of handling radioactive actinide materials, the direct experimental evidence of the band structure evolution across the localized to itinerant and
magnetic transition for 5f electrons is lacking. Here, by using angle-resolved photoelectron spectroscopy, we revealed the dual nature (localized vs itinerant)
and the development of two kinds of heavy quasi-particles bands of 5f electrons in antiferromagnetic USb2. Partially opened energy gaps were observed on one
quasi-particle 5f band cross the AFM transition around 203K, indicating that the magnetic orders in USb2 are of spin density waves (SDW) type similar to Cr.
The localized 5f electrons and itinerant conduction bands hybridize to form another heavy quasi-particles band at around 120K, and then open hybridization
gaps at even lower temperature. Our results provide direct spectral demonstration of the localized -itinerant transition, hybridization and SDW transition of 5f
electrons for uranium-based materials.
1 This work is supported by the National Science Foundation of China (Grants No. 11504341, 11504342, U1630248) and the Science Challenge Project
2:42PM C20.00002 Emergent magnetic anisotropy in cubic CeIn3 , FILIP RONNING, Los Alamos Natl Lab, PHILIP
MOLL, TONI HELM, Max-Planck-Institute for Chemical Physics of Solids, NEIL HARRISON, ROSS MCDONALD, LAUREL WINTER, FEDOR BALAKIREV,
ERIC BAUER, Los Alamos Natl Lab, BERTRAM BATLOGG, ETH Zurich, SHANGSHUN ZHANG, CRISTIAN BATISTA, University of Tennessee Metals
containing cerium exhibit a diverse range of fascinating phenomena including heavy fermion behavior, quantum criticality, and novel states of matter such as
unconventional superconductivity. Because spin-orbit coupling and crystal field energy scales are large relative to the energy scales of the associated phenomena
it is generally believed to be safe to assume that the interactions between the f-electrons are spherically symmetric in spin space. By using magnetic fields
with strengths comparable to the crystal field energy scale we illustrate the breakdown of the spherical approximation in the prototypical cubic heavy fermion
material CeIn3 , which also displays unconventional superconductivity near a quantum critical point under applied pressure. Above 40 T, the H-T phase diagram
develops a surprising anisotropy. This work illustrates that magnetic fields can tune the effective hybridization and exchange interactions potentially leading to
new exotic field tuned effects in f-based materials.
2:54PM C20.00003 Pressure-driven 4 f localized-itinerant crossover in heavy-fermion com-

pound CeIn3: A first-principles many-body perspective1 , HAIYAN LU, LI HUANG, Institute of Materials, INSTITUTE OF
PHYSICS CHINESE ACADEMY OF SCIENCES COLLABORATION The localized-itinerant nature of Ce-4f valence electrons in heavy fermion compound
CeIn3 under pressure is studied thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The detailed
evolutions of electronic structures of CeIn3 , including total and partial density of states, momentum-resolved spectral functions, and valence state histograms
are calculated in a wide pressure range where the corresponding V /V0 [0.6, 1.0] (here V0 is the experimental crystal volume) at T = 116 K. Upon increasing
pressure, two strong peaks associated with the Ce-4f states emerge near the Fermi level, and the c-f hybridization and valence state fluctuation are enhanced
remarkably. Moreover, the kinetic and potential energies rise, while the occupancy, total angular momentum, and low-energy scattering rate of the Ce-4f
electrons decline with respect to pressure. All the physical observables considered here exhibit prominent kinks or fluctuations in V /V0 [0.80, 0.90], which are
probably the desired fingerprints for the Ce-4f localized-itinerant crossover.
1 Natural Science Foundation of China (Grant No. 11504340)
3:06PM C20.00004 Spin re-orientation in heavy fermion system Y bAl1x F ex B4 1 , SHAN WU, C.
BROHOLM, Johns Hopkins Univ, K. KUGA, SHINTARO SUZUKI, S. NAKATSUJI, ISSP, Japan, M. MOURIGAL, Georgia Tech, M. STONE, WEI TIAN, ORNL,
Y. QIU, JOSE RODRIGUEZ-RIVERA, NCNR Non centro-symmetric Y bAlB4 has a heavy Fermi liquid ground state and shares many characteristics
with centro-symmetric Y bAlB4 . Both isomorphs display intermediate valence, associated with a fluctuation scale of T0 = 200 K and a Kondo lattice
scale of T = 8 K[1]. Unlike Y bAlB4 , Y bAlB4 is at the boundary of a transition from a Fermi liquid metallic state to an antiferromagnetic (AFM)
insulating state, driven by Fe substitution of Al [2]. Magnetization and specific heat measurements reveal two different antiferromagnetic phases with TN = 9
K and TN = 2 K for Fe concentration above and below x=0.07. We report single crystal neutron scattering experiments on Fe doped YbAlB4 with x=0.035
and x=0.125. While the ordering wave vector is identical,~k = (1, 0, 0), the spin orientation switches from c to a with increasing Fe concentration. This suggests
different anisotropic hybridization between 4f and conduction electrons that we confirmed by determining the crystal field levels. [1] M. Okawa et al., PRL 104,
247201 (2010) [2] K. Kuga, S. Nakatsuji PRB 86, 224413 (2012)
1 Supported by DOE, BES through DE-FG02-08ER46544.
3:18PM C20.00005 The heavy fermion compound YbCu4Cd. , EUNDEOK MUN, HYUNA PARK, Simon Fraser
University We reinvestigate the physical properties of YbCu4 Cd single crystals. It has been shown that both YbCu4 Ag and YbCu4 Cd compounds have
nearly the same Kondo temperature 200 K. The magnetic susceptibility of YbCu4 Ag shows a peak structure around 40 K, whereas a paramagnetism appears
in YbCu4 Cd. To elucidate the discrepancies in low temperature magnetic susceptibility data, single crystals of YbCu4 Cd were grown by using Cd richer
compositions. We show that the magnetic susceptibility of YbCu4 Cd is sensitive to the growth conditions. The thermodynamic and transport properties of
YbCu4 Cd have been reinvestigated by means of magnetic susceptibility, magnetization, electrical resistivity, Hall effect, and specific heat measurements.
3:30PM C20.00006 Effects of a magnetic field on the fragile antiferromagnetism of the heavy-
fermion YbBiPt , B. G. UELAND, A. KREYSSIG, Ames Laboratory, Iowa State University, J. W. LYNN, L. W. HARRIGER, NIST Center for Neutron
Research, K. PROKES, Helmholtz-Zentrum Berlin fur Materialien und Energie, E. D. MUN, Ames Laboratory, Iowa State University, Simon Fraser University, S.
SAUERBREI, S. M. SAUNDERS , S. L. BUDKO, R. J. MCQUEENEY, P. C. CANFIELD, A. I. GOLDMAN, Ames Laboratory, Iowa State University YbBiPt
is a cubic super-heavy-fermion compound possessing antiferromagnetic (AFM) order below TN = 0.4 K, and a quantum critical point at a magnetic field of
Hc 0.4 T. The order is characterized by a propagation vector of m = ( 12 , 12 , 12 ), with the ordered moment aligned along m . Here, we present results from
neutron scattering experiments performed while applying a magnetic field along various crystal directions. We find that the intensity of the magnetic scattering
at ( 12 , 12 , 32 ) increases when a field is applied along the (1, 1, 0) direction, and reaches a maximum at 0.6 T. With the field along (0, 0, 1), the scattering
intensity smoothly decreases with increasing field. For the field along (1, 1, 0), the intensity is constant up to 0.6 T and then decreases. We explain our results
by considering the orientations of the magnetic domains with respect to the applied field. Work at the Ames Laboratory was supported by the Department of
Energy, Basic Energy Sciences under Contract No. DE-AC02-07CH11358. This research is funded in part by the Gordon and Betty Moore Foundations EPiQS
Initiative through Grant GBMF4411.
3:42PM C20.00007 Thermodynamic and electrical transport properties of the layered triangu-
lar Ce lattice compound CeAuAl4Ge21 , SHENGZHI ZHANG, ANDREW GALLAGHER, YOU LAI, DAVID GRAF, TIGLET BESARA,
KUAN-WEN CHEN, THEO SIEGRIST, LAURA GREENE, RYAN BAUMBACH, National High Magnetic Field Lab,Tallahassee We report electronic and
magnetic properties of single crystalline CeAuAl4 Ge2 . This compound crystallizes in a rhombohedral structure (S.G. #166) and may host geometrical magnetic
frustration on the Ce sub-lattice. Electrical transport measurements show metallic behavior with a small residual resistivity (0 = 3 cm). Quantum oscillations
are seen in the ac magnetic susceptibility, which uncover a three-dimensional Fermi surface. Weak hybridization between the f- and conduction electron states
is indicated by the simple-metallic temperature dependence of the electrical resistivity, the small electronic coefficient of the heat capacity, and the small charge
carrier effective masses (m* 0.4 - 1 me ). As evidenced by the magnetic susceptibility, there is an appreciable difference between the Curie-Weiss temperature
( -90 K) and the onset of the magnetic ordering temperature (TM = 1.4 K), suggesting that magnetic frustration dominates the magnetic behavior.
We will discuss the prospects for studying magnetic frustration in a simple metallic environment, and for tuning the magnetic ordering towards a frustrated
quantum phase transition.
1 Thiswork was performed at the NHMFL, which is supported by NSF Cooperative Agreement No. DMR-0084173, the State of FL and the DOE. A
portion of this work was supported by the NHMFL UCGP.
3:54PM C20.00008 Nuclear magnetic resonance investigation of the novel heavy fermion sys-
tem Ce2 CoAl7 Ge4 , ADAM DIOGUARDI, Los Alamos National Laboratory, PEDRO GUZMAN, University of California Los Angeles, NIRMAL
GHIMIRE, Argonne National Laboratory, STUART BROWN, University of California Los Angeles, JOE THOMPSON, ERIC BAUER, FILIP RONNING, Los
Alamos National Laboratory We present nuclear magnetic resonance (NMR) measurements performed on single crystalline Ce2 CoAl7 Ge4 . This material is
a member of a recently discovered family of heavy fermion materials Ce2 MAl7 Ge4 , where M = Co, Ir, Ni, or Pd that crystallize in the noncentrosymmetric
tetragonal space group P4 -21m. Previous measurements indicated a strong Kondo interaction, as well as magnetic ordering at 1.75 K. Our 59 Co NMR spectral
measurements reveal a Knight shift anomaly at T* 17.5 K for H0 ||c, and 12.5 K for H0 ||a associated with f-electron conduction electron coherence. Spin-lattice
relaxation rate measurements indicate diverging spin fluctuations at a magnetic ordering temperature of 1.6 K. An analysis of the Korringa enhancement factor
suggests that the character of the spin fluctuations is dominantly ferromagnetic.
4:06PM C20.00009 Electronic structure and properties of heavy fermion system CeAuBi2 ,
MATTEO MICHIARDI, FABIO BOSCHINI, ELIA RAZZOLI, GIORGIO LEVY, ILYA ELFIMOV, ANDREA DAMASCELLI, Dept. of Physics, University of British
Columbia,Vancouver, Canada, SOREN ULSTRUP, CHRIS JOZWIAK, AARON BOSTWICK, ELI ROTENBERG, Advanced Light Source, E.O. LBNL, Berkeley,
California, USA, HALYNA HODOVANETS, CHRIS ECKBERG, JOHNPIERRE PAGLIONE, Center for Nanophysics and Advanced Materials, University of
Maryland, Maryland, USA Rare-earth intermetallic compounds are an excellent platform to realize a variety of physical phenomena stemming from strong
electron correlation, such as Kondo effect, Mott transition, and heavy fermion behavior. Here we present a study of the new heavy fermion compound CeAuBi2 .
This material exhibits spin-density-wave antiferromagnetic ordering below 13 K and a magnetic-field-tuned quantum critical point. The electronic structure was
investigated with Angle Resolved Photoemission Spectroscopy (ARPES), which reveals a low energy spectrum dominated by strongly dispersing metallic bands
and localized f-states with weak hybridization effects. By means of resonant ARPES we were able to selectively study the Ce3+ 4f character of the flat bands
situated few meV from the Fermi level. The experimental dispersion is compared to ab-initio band structure calculations for a microscopic understanding of the
electronic structure.
4:18PM C20.00010 Unusual phase boundary and altered Fermi surface in CeOs4 Sb12 at high
magnetic fields1 , PEI-CHUN HO, CSU-Fresno, JOHN SINGLETON, NHMFL/LANL, PAUL A. GODDARD, U of Warwick, UK, FEDOR F. BAL-
AKIREV, SHALINEE CHIKARA, NHMFL/LANL, M. BRIAN MAPLE, UC San Diego, TATSUYA YANAGISAWA, Hokkaido U, Jpn The filled skutterudite
compounds CeOs4 Sb12 is a 1K antiferromagnetic (AFM) semimetal and candidate topological insulator. Using magnetization (M ), MHz-conductivity and
electrical resistivity () data recorded at magnetic fields of up to 0 H = 60 T and temperature T down to 0.4 K, we map out the (H, T ) phase diagram. At low
T and low H (L phase), the Ce 4f electron is delocalized, yielding heavy quasiparticles with a small Fermi surface, while at high T and high H (H phase) the
4f electron is quasi-localized, leaving a single, almost spherical Fermi surface of light-mass holes. The behavior of and dM/dH on crossing the L-H boundary,
plus comparisons with bandstructure calculations, suggest that the L-H phase transition in CeOs4 Sb12 is similar in origin to the transition in Ce and its
alloys. However, interplay between the free-energy contributions of the AFM and L phases results in a very unusual curvature of the phase boundary at low T .
1 Research
at CSU-Fresno is supported by NSF DMR-1506677; at UCSD by NSF DMR-1206553 and US DOE DEFG02-04ER46105; at NHMFL by DOE,
NSF, and FL; at Hokkaido U. by JSPS KAKENHI 26400342, 15K05882, and 15K21732.
4:30PM C20.00011 Effect of controlled point like disorder on low-energy quasiparticle excita-
tions in CeCu2 Si2 , TAKAAKI TAKENAKA, YUTA MIZUKAMI, University of Tokyo, MARCIN KONCZYKOWSKI, Ecole Polytechnique, SILVIA
SEIRO, HIRALE S JEEVAN, CHRISTOPH GEIBEL, Max Planck Institute, JOE A WILCOX, CARSTEN PUTZKE, ANTONY CARRINGTON, University of
Bristol, YOSHIFUMI TOKIWA, YUJI MATSUDA, Kyoto University, TAKASADA SHIBAUCHI, University of Tokyo CeCu2 Si2 is a prototypical heavy-fermion
superconductor found in 1979 with Tc 0.6 K. The gap structure of CeCu2 Si2 , which is a direct consequence of the pairing mechanism, is believed as line
nodal d-wave type. However, recent low-temperature specific heat, thermal conductivity and penetration depth measurement in single crystals of CeCu2 Si2
demonstrate the absence of gap nodes at the any point on the Fermi surface. Such a fully gapped state may still have a sign change of gap function between
separated Fermi surfaces. To test this s state, we focus on the impurity effect on the low-energy quasiparticle excitations. If the sign-reversing state is realized,
mid-gap states due to the interband scattering is created around the Fermi level with increasing disorder and extra low-energy excitation appears. On contrary
to this, in the sign-preserving state, no mid-gap state is formed by disorder. To introduce impurity scattering by homogeneous point defect, we employ 2.5
MeV electron irradiation. Here, we report on systematic measurements of penetration depth in CeCu2 Si2 with increasing the point defect, from which we will
discuss the gap symmetry in this system.
4:42PM C20.00012 Investigation of magnetic ordering in the chemical substitution series

CeCu2 (Si1x Px )2 1 , YOU LAI, ANDREW GALLAGHER, Florida State Univ, LIUSUO WU, ANDREW CHRISTIANSON, ORNL, RYAN BAUM-
BACH, NHMFL CeCu2 Si2 is an exemplary correlated electron metal that features two domes of unconventional superconductivity in its temperature-pressure
phase diagram. The first dome surrounds an antiferromagnetic quantum critical point, whereas the more exotic second dome may span the zero temperature
termination point of a line of f -electron valence transitions. It has been proposed that the second superconducting dome encompasses a quantum phase
transition that is associated with a Ce 4f -electron valence collapse, but this has yet to be established. In order to clarify this question, we recently investigated
the chemical substitution series CeCu2 (Si1x Px )2 for x 0.1, where Si P replacement is understood as electronic tuning. Complex magnetism and other
interesting behaviors are induced, with three distinct magnetic regimes appearing with increasing x. Using elastic neutron scattering, we report an in-depth
study of the magnetic ordering in the CeCu2 (Si1x Px )2 series. We discuss the implications of this behavior for understanding the cerium valence, and for
stabilizing remarkable behaviors throughout the CeT2 X2 (T = transition metal andX = Si, Ge) family of materials.
1 This
work was performed at the National High Magnetic Field Laboratory (NHMFL), which is supported by National Science Foundation Cooperative
Agreement No. DMR-0084173, the State of Florida and the DOE.
4:54PM C20.00013 Emergence of local quantum criticality in a heavy-fermion quantum phase

transition , JAE-HO HAN, KI-SEOK KIM, Department of Physics, POSTECH, Korea We investigate a heavy-fermion quantum phase transition
from a fractionalized Fermi-liquid state with a small Fermi surface to a heavy-fermion Fermi-liquid phase with a large Fermi surface, expected to be relevant
for YbRh2 Si2 or Ce(Cu,Au)6 . Here, the fractionalized Fermi-liquid state is described by a spin-liquid state of spinons interacting with gauge bosons and a
Fermi-liquid phase of conduction electrons with a small Fermi surface. Approaching a quantum critical point from the fractionalized Fermi-liquid state, spinons
are strongly coupled with conduction electrons, giving rise to Fermi-surface fluctuations between the small and large Fermi surfaces and described by critical
holon excitations. Based on a recently proposed controlled technique, dimensional regularization for a Fermi-surface problem (D.Dalidovich and S.-S.Lee, Phys.
Rev. B 88, 245106(2013)), we perform renormalization group analysis to reveal the nature of this quantum criticality. We find that the spinon Fermi surface
becomes flattened and local moments emerge, expected to cause novel physical properties of the quantum critical region.
5:06PM C20.00014 Quantum critical scaling near the antiferromagnetic quantum critical point
in CeCu6-xPdx1 , LIUSUO WU, QCMD, ORNL, TN, L. POUDEL, QCMD, ORNL, TN - UTK, TN, A. F. MAY, MSTD, ORNL, TN, W. L. NELSON,
A. GALLAGHER, Y. LAI, NHMFL-FSU, D. E. GRAF, T. BESARA, T. M. SIEGRIST, R. BAUMBACH, NHMFL, G. EHLERS, A. A. PODLESNYAK, M. D.
LUMSDEN, QCMD, ORNL, TN, D. MANDRUS, MSTD, ORNL, TN - UTK, TN, A. D. CHRISTIANSON, QCMD, ORNL, TN A remarkable behavior of
many quantum critical systems is the scaling of physical properties such as the dynamic susceptibility near a quantum critical point (QCP), where Fermi liquid
physics usually break down. The quantum critical behavior in the vicinity of a QCP in metallic systems remains an important open question. In particular, a
self-consistent universal scaling of both magnetic susceptibility and the specific heat remains missing for most cases. Recently, we have studied CeCu6x Tx
(T=Au, Ag, Pd), which is a prototypical heavy fermion material that hosts an antiferromagnetic (AF) QCP. We have investigated the low temperature thermal
properties including the specific heat and magnetic susceptibility. We also investigated the spin fluctuation spectrum at both critical doping and within the
magnetically ordered phase. A key finding is the spin excitations exhibit a strong Ising character, resulting in the strong suppression of transverse fluctuations.
A detailed scaling analysis of the quantum critical behaviors relating the thermodynamic properties to the dynamic susceptibility will be presented.
1 DOE, ORNL LDRD
5:18PM C20.00015 Competing fluctuations near an unconventional quantum critical point

CeCu5.8 Ag0.2 , L. POUDEL, University of Tennessee, Knoxville, TN and Oak Ridge National Laboratory, Oak Ridge, TN, J. M. LAWRENCE, F.
RONNING, Los Alamos National Laboratory, Los Alamos, NM, L.S. WU, G. EHLERS, A. F. MAY, A. A. PODLESNYAK, M. D. LUMSDEN, Oak Ridge
National Laboratory, Oak Ridge, TN, Y. QIU, National Institute of Standards and Technology, Gaithersburg, MD , D. MANDRUS, University of Tennessee,
Knoxville, TN and Oak Ridge National Laboratory, Oak Ridge, TN, A. D. CHRISTIANSON, Oak Ridge National Laboratory, Oak Ridge, TN and University
of Tennessee, Knoxville, TN CeCu6x Aux is a prototype heavy fermion system that hosts a quantum critical point (QCP). The nature of the QCP
in CeCu6x Aux is unique among similar Ce-based systems and appears to be inconsistent with the conventional approach developed by Hertz-Millis-Moriya
(HMM). We study a related system CeCu6x Agx for a more comprehensive understanding of this unconventional behavior. Our inelastic neutron spectroscopy
measurement of the QCP composition CeCu5.8 Ag0.2 shows that the critical behavior of CeCu6x Agx is similar to that of CeCu6x Aux . The measurement
also reveals that there are three competing magnetic fluctuations near the QCP, only one of which goes critical at the QCP. The critical part of the fluctuations
is more consistent with the conventional HMM model suggesting that the so called unconventional behavior in these systems is the consequence of strongly
competing magnetic fluctuations near the QCP.

Session C21 DPOLY: Flexible and Stretchable Organic Electronics 281-282 - Bryan Boudouris Brian
Collins, Purdue University, Washington State University
2:30PM C21.00001 Small Molecules for Large-Area Applications , YUEH-LIN LOO, Chemical & Biological
Engineering; Andlinger Center for Energy and the Environment, Princeton University, Princeton, NJ 08544 USA Because of their inherent narrow and tunable
absorption properties, organic semiconductors are particularly suited for use in unconventional solar cells, such as visibly transparent devices that can be deployed
in buildings-integrated applications. We report solar cells with record single-junction photovoltages that use organic active layers designed to selectively harvest
near-ultraviolet (near-UV) light while transmitting visible and near-infrared light. Cells comprising contorted hexabenzocoronene (cHBC) derivatives as electron
donor and acceptor produce up to 100% more power per harvested UV photon than conventional crystalline silicon cells. Power generation in these solar cells
is scalable with area while architectural simplicity, fabrication and integration ease for large-area applications is retained through their single-junction structure.
Integration with electrochromic windows thus enables intelligent management of the solar spectrum, with the solar cells harvesting near-UV photons to power
the regulation of visible and near-infrared photons for natural lighting and heating purposes.
3:06PM C21.00002 Plastic Deformation as a Means to Achieve Stretchable Polymer Semi-

conductors , BRENDAN OCONNOR, North Carolina State University Developing intrinsically stretchable semiconductors will seamlessly transition
traditional devices into a stretchable platform. Polymer semiconductors are inherently soft materials due to the weak van der Waal intermolecular bonding
allowing for flexible devices. However, these materials are not typically stretchable and when large strains are applied they either crack or plastically deform.
Here, we study the use of repeated plastic deformation as a means of achieving stretchable films. In this talk, critical aspects of polymer semiconductor material
selection, morphology and interface properties will be discussed that enable this approach of achieving stretchable films. We show that one can employ high
performance donor-acceptor polymer semiconductors that are typically brittle through proper polymer blending to significantly increase ductility to achieve
stretchable films. We demonstrate a polymer blend film that can be repeatedly deformed over 65%, while maintaining charge mobility consistently above 0.15
cm2/Vs. During the stretching process we show that the films follow a well-controlled repeated deformation pattern for over 100 stretching cycles.
3:42PM C21.00003 Interfacing with the Brain using Organic Electronics. , GEORGE MALLIARAS, Ecole
des Mines de St. Etienne One of the most important scientific and technological frontiers of our time lies in the interface between electronics and the human
brain. Interfacing the most advanced human engineering endeavor with natures most refined creation promises to help elucidate aspects of the brains working
mechanism and deliver new tools for diagnosis and treatment of a host of pathologies including epilepsy and Parkinsons disease. Current solutions, however,
are limited by the materials that are brought in contact with the tissue and transduce signals across the biotic/abiotic interface. The field of organic electronics
has made available materials with a unique combination of attractive properties, including mechanical flexibility, mixed ionic/electronic conduction, enhanced
biocompatibility, and capability for drug delivery. I will present examples of organic-based devices for recording and stimulation of brain activity, highlighting
the connection between materials properties and device performance. I will show that organic electronic materials provide unparalleled opportunities to design
devices that improve our understanding of brain physiology and pathology, and can be used to deliver new therapies.
4:18PM C21.00004 Molecularly Stretchable Electronics for Energy and Healthcare. , DARREN
LIPOMI1 , UC San Diego The term plastic electronics masks the wide range of mechanical behavior possessed by films of -conjugated (semiconducting)
small molecules and polymers. Such materials are promising for biosensors, large-area displays, low-energy lighting, and low-cost photovoltaic modules. There is
also an apparent trade-off between electronic performance and mechanical compliance in films of some of the best-performing semiconducting polymers, which
fracture at tensile strains not significantly greater than those at which conventional inorganic semiconductors fail. The design of intrinsically deformable electronic
materialsi.e., imagine a semiconducting rubber bandwould facilitate roll-to-roll production, mechanical robustness for potable applications, and conformal
bonding to curved surfaces. This seminar describes my groups efforts to understand and control the structural parameters that influence the mechanical
properties of -conjugated polymers. The techniques we employ include synthetic chemistry, spectroscopy and microstructural characterization, computation
from the molecular to continuum level, and electrical measurements of devices. A complex picture emerges for the interplay between molecular structure, the
way the process of solidification influences the morphology, and how molecular structure and morphology combine to produce a film with a given modulus, elastic
range, ductility, and toughness. We are also exploring ways to introduce other properties into organic semiconductors that are inspired by biological tissue. That
is, not just elasticity and toughness, but also biodegradability and the capacity for self-repair. The seminar will also touch on our use of self-assembled metallic
nanoislands on graphene for ultra-sensitive mechanical sensing using piezoresistive and piezoplasmonic mechanisms. The applications for these materials are
in detecting human motion and measuring the mechanics of cardiac and musculoskeletal cells. My group is broadly interested in the intersection of soft materials
and human touch for virtual and augmented reality, and I will briefly mention our work in these areas.
1 Invited speaker 45067
4:54PM C21.00005 High-Throughput Printing Process for Flexible Electronics , WOO JIN HYUN,
University of Minnesota Printed electronics is an emerging field for manufacturing electronic devices with low cost and minimal material waste for a variety of
applications including displays, distributed sensing, smart packaging, and energy management. Moreover, its compatibility with roll-to-roll production formats
and flexible substrates is desirable for continuous, high-throughput production of flexible electronics. Despite the promise, however, the roll-to-roll production of
printed electronics is quite challenging due to web movement hindering accurate ink registration and high-fidelity printing. In this talk, I will present a promising
strategy for roll-to-roll production using a novel printing process that we term SCALE (Self-aligned Capillarity-Assisted Lithography for Electronics). By utilizing
capillarity of liquid inks on nano/micro-structured substrates, the SCALE process facilitates high-resolution and self-aligned patterning of electrically functional
inks with greatly improved printing tolerance. I will show the fabrication of key building blocks (e.g. transistor, resistor, capacitor) for electronic circuits using
the SCALE process on plastics.

Session C22 DCMP: Floquet Time Crystals New Orleans Theater A - Sid Parameswaran, University of California,
Irvine
2:30PM C22.00001 Floquet MBL phases in theory and experiment , CURT VON KEYSERLINGK, Princeton
University Recent work suggests that a sharp definition of phase of matter can be given for some quantum systems out of equilibriumfirst for many-body
localized systems with time independent Hamiltonians and more recently for periodically driven or Floquet localized systems. We present a new family of driven
Floquet phases which show non-trivial long time behavior in their local observables at late times, and comment on the results of recent experiments.
3:06PM C22.00002 Floquet Time Crystals1 , DOMINIC ELSE, University of California, Santa Barbara Periodically driven
(Floquet) systems provide a setting to realize entirely new non-equilbrium phases of matter without stationary analogs. A unifying way to understand such
phases is in terms of symmetries; Floquet phases of matter have a discrete time-translation symmetry which can protect new dynamical phases of matter. In this
talk, we characterize a dramatic example of such a phase: the Floquet time crystals, in which the discrete time-translation symmetry is spontaneously broken
and local observables oscillate at some fraction of the drive frequency. We discuss two scenarios by which Floquet time crystals can be stabilized: many-body
localization and pre-thermalization. In the latter case, Floquet ordering persists until a thermalization time that is exponentially large in a small paramater. We
show that pre-thermalization also allows other Floquet phases of matter to be stabilized, including some which have too much symmetry to be compatible with
many-body-localization.
1 In collaboration with Bela Bauer and Chetan Nayak

3:42PM C22.00003 R
PHER MONROE, University of Mary
emergent phenomenon in many-body
ion spins and realize models of frustra
using condensed matter experiments.
subjected to Floquet drives. Our syste
cation, the IARPA LogiQ program, and the IC Postdoctoral Research Fellowship Program. of a state known as a discrete time cr
4:18PM C22.00004 Rigidity and Criticality in Discrete Time Crystals , NORMAN YAO, UC Berkeley
Despite being forbidden in equilibrium, spontaneous breaking of time translation symmetry can occur in periodically driven, Floquet systems with discrete
time-translation symmetry. The period of the resulting discrete time crystal (DTC) is quantized to an integer multiple of the drive period, arising from a
combination of collective synchronization and many body localization. In this talk, I will describe a simple model for a one dimensional discrete time crystal
which explicitly reveals the rigidity of the emergent oscillations as the drive is varied. I will analyze the properties of the dynamical phase transition where the
time crystal melts into a trivial Floquet insulator. Effects of long-range interactions and pre-thermalization will be considered in the context of recent DTC
realizations in trapped ions and solid-state spins.

Session C23 DCMP: Discoveries on the Spectrum of Fluctuations Responsible for Supercon-
ductivity and Normal State Anomalies in Cuprates New Orleans Theater B - Dunghai Lee, University of California,
Berkeley
2:30PM C23.00001 Quantitative Determination of the Pairing Interactions for High Temper-
ature Superconductivity in Cuprates , XINGJIANG ZHOU, Institute of Physics, Chinese Academy of Sciences A profound problem
in modern condensed matter physics is to discover and understand the nature of the fluctuations and their coupling to fermions in cuprates which lead to high
temperature superconductivity and the associated strange-metal normal state. In this talk, we will report the quantitative determination of the normal and
pairing self-energies, made possible by laser-based angle-resolved photoemission measurements with unprecedented accuracy and stability. Through a precise
inversion procedure, both the effective interactions in the attractive d-wave symmetry and the repulsive part in the full symmetry are determined. Besides finding
the pairing self-energy and the attractive interactions for the first time, these results expose a central paradox of the high Tc problem: how the same frequency
independent fluctuations can dominantly scatter at angles +-pi/2 in the attractive channel as well as lead to angle-independent repulsive scattering. The exper-
imental results will be compared with the available theoretical calculations based on antiferromagnetic fluctuations, Hubbard model and the quantum-critical
fluctuations of loop-current order. *This work is done in collaboration with Jin Mo Bok, Jong Ju Bae, Han-Yong Choi, Chandra M. Varma, Wentao Zhang,
Junfeng He, Yuxiao Zhang and Li Yu [1]. J. M. Bok et al., Science Advances 2, e1501329 (2016).
3:06PM C23.00002 Theory of Strange Metals and high Temperature superconductors , CHANDRA
VARMA, Univ of California - Riverside The discovery of high temperature superconductivity almost thirty years ago opened a rich vein of unsuspected
and beautiful quantum phenomena. The vast experimental effort that followed has led to many different illustrations of new principles at work. This has
been matched by intense theoretical effort, sometimes with deep ideas. I will describe a direction in which the central organizing principle is quantum-critical
fluctuations, in some metals of antiferromagnetic order, and in cuprates of a new class of order. The statistical mechanical model for both is the dissipative
quantum XY model. The quantum-criticality of this model is driven by topological excitations and not renormalized spin-waves as in the usual theory. The
correlation functions are products of functions of frequency with /T scaling and functions of momenta with spatial correlation length proportional to the
logarithm of the temporal correlation length. A thorough examination of a variety of experimental results in the normal and superconducting state suggests that
this form of critical fluctuations with the associated coupling to fermions is uniquely responsible for the phenomena.
3:42PM C23.00003 Strongly correlated superconductivity and quantum criticality1 , A.-M.S. TREM-
BLAY, Universite de Sherbrooke Doped Mott insulators and doped charge-transfer insulators describe classes of materials that can exhibit unconventional
superconducting ground states. Examples include the cuprates and the layered organic superconductors of the BEDT family. I present results obtained from
plaquette cellular dynamical mean-field theory. Continuous-time quantum Monte Carlo evaluation of the hybridization expansion allows one to study the models
in the large interaction limit where quasiparticles can disappear. The normal state which is unstable to the superconducting state exhibits a first-order transition
between a pseudogap and a correlated metal phase. That transition is the finite-doping extension of the metal-insulator transition obtained at half-filling. This
transition serves as an organizing principle [1] for the normal and superconducting states of both cuprates [2] and doped organic superconductors [3]. In the less
strongly correlated limit, these methods also describe the more conventional case where the superconducting dome surrounds an antiferromagnetic quantum
critical point [4].
[1] L. Fratino, P. Semon, G. Sordi and A.-M.S. Tremblay An organizing principle for two-dimensional strongly correlated superconductivity Sci. Rep., 6, 22715
(2016). [2] L. Fratino, P. Semon, G. Sordi, and A.-M. S. Tremblay Pseudogap and superconductivity in two-dimensional doped charge-transfer insulators
Phys. Rev. B 93, 245147 (2016) [3] Charles-David Hebert, Patrick Semon, and A.-M. S. Tremblay Superconducting dome in doped quasi-2d organic Mott
insulators: A paradigm for strongly-correlated superconductivity Phys. Rev. B 92, 195112 (2015). [4] Wei Wu, A.-M.S. Tremblay d-wave superconductivity
in the frustrated two-dimensional periodic Anderson model Phys. Rev. X 5, 011019 (2015).
1 Sponsored by NSERC RGPIN-2014-04584, CIFAR, Research Chair in the Theory of Quantum Materials
4:18PM C23.00004 Evidence of a global inversion-symmetry-broken phase in the pseudogap

region of YBa2 Cu3 Oy 1 , DAVID HSIEH, California Institute of Technology The temperature versus doping phase diagram of the cuprate high-
temperature superconductors features an enigmatic pseudogap region that is characterized by a partial suppression of low energy electronic excitations. Identifying
the complete set of symmetries underlying the pseudogap region is imperative to understanding its microscopic nature and relationship to superconductivity. In
this talk I will describe the results of highly symmetry sensitive optical second harmonic generation experiments on YBa2 Cu3 Oy across a wide temperature and
doping range using a recently developed nonlinear optical rotational anisotropy technique. I will show evidence of a global inversion-symmetry-broken order that
onsets at the pseudogap temperature and persists inside the superconducting dome in the overdoped regime, but shows no coupling to either charge density wave
or superconducting order parameters. I will then discuss how these results relate to previous polarized neutron diffraction, Nernst effect and THz polarimetry
data on YBa2 Cu3 Oy . Finally, I will show evidence of a remarkably similar phenomenon occurring in doped Sr2 IrO4 , a strongly spin-orbit coupled analog of
La2 CuO4 , hinting at a robust connection between this hidden order and pseudogap physics that extends beyond the cuprates.
1 Supported by funding from ARO, NSF, Moore Foundation, CIFAR and NSERC.
4:54PM C23.00005 A non-equilibrium approach to the optical spectroscopy of high-

temperature superconductors , FULVIO PARMIGIANI, Univ of Trieste - Trieste Non-equilibrium spectroscopies of high temperature
superconductors have evolved in the last two decades from avant-garde studies to a crucial tool for understanding the physics of high temperature supercon-
ductors. In particular, the possibility of obtaining both spectral and temporal information simultaneously leads to insights that are complementary (and in some
instances beyond to) those attainable by conventional equilibrium experiments. This presentation is focused on the still unresolved problem of the origin of the
pseudo-gap in cuprates, one of the major open issues about copper-oxides based superconductors. Indeed, the ubiquitous phenomenology of the pseudo-gap,
occupying a wide region of the phase diagram, is not understood yet. Its comprehension could provide clue information about the microscopic mechanisms of
these materials and their phase diagram. We investigate the pseudo-gap with non-equilibrium approach, that allows to disentangle the intertwined degrees of
freedom (carrier, lattice. long range order) by their timescale.

Session C24 GMAG: Spin-Orbit Coupling at Interfaces: Blessing or Curse for Future Spintronic
Devices? New Orleans Theater C - Mark Stiles, NIST
2:30PM C24.00001 Origin of spin-orbit torques in thin film heterostructures , DAN RALPH, Cornell
University Spin-orbit torques arising from current flow in heavy-metal thin films have the potential to enable very efficient manipulation of magnetic devices.
I will describe recent studies aiming to better understand the mechanisms behind these torques and to enhance their effectiveness through improved control over
materials and interfaces. Studies as a function of inserting a spacer layer between the heavy metal and ferromagnet indicate that both the anti-damping and
effective-field components of spin-orbit torque originate from the spin Hall effect within the heavy metal, rather than a Rashba-Edelstein effect at an interface
of the ferromagnet, but spin scattering at both interfaces of the magnet can still affect the strength of the torque components. We have also studied how the
introduction of impurities into heavy metals influences the spin-orbit torque, finding significant improvements in both the strength of the torque per unit current
and the energy cost for switching. This is consistent with expectations if the spin Hall effect is dominated by an intrinsic band structure mechanism. In addition
to enhancing the strength of spin-orbit torques, we are learning to manipulate their direction, by generating spin currents using materials that break inversion
symmetry within the sample plane. I will describe measurements in which a thin layer of WTe2 , a low-symmetry transition metal dichalcogenide, produces an
out-of-plane anti-damping spin-orbit torque, an orientation that is forbidden by symmetry in more conventional devices. This work is done in close collaboration
with the group of Bob Buhrman at Cornell University.
3:06PM C24.00002 Spin transport at interfaces with spin-orbit coupling , VIVEK AMIN, NIST - Natl Inst of
Stds & Tech Spintronic devices typically contain multiple layers and utilize spin-orbit coupling through a variety of effects, such as anisotropy, damping, or
novel transport processes like the spin Hall effect. These devices are most simply analyzed when spin-orbit coupling plays a dominant role in the bulk layers rather
than at the interfaces. However, recent observations of novel phenomena suggest the importance of strong spin-orbit coupling at interfaces. These phenomena
can be desirable (e.g. perpendicular magnetic anisotropy, spin-to-charge conversion, topologically-protected magnetization textures) or parasitic (e.g. spin
memory loss). While the precise role of interfacial spin-orbit coupling on transport remains unclear, substantial evidence indicates that it can no longer be
ignored. We discuss the theory of spin transport at interfaces with spin-orbit coupling, focusing on phenomenological models and highlighting new effects. In
particular, we show that interfaces with spin-orbit coupling can generate spin currents with spin polarizations in unconventional directions (i.e not orthogonal
to both the charge current and spin flow). These spin currents are a direct consequence of interfacial spin-orbit coupling and could assist in switching magnetic
layers with perpendicular magnetic anisotropy. We present the boundary conditions needed for drift-diffusion models to capture interfacial spin-orbit effects, and
discuss the interpretation of experiments in which interfacial spin-orbit coupling might play a significant role.
3:42PM C24.00003 Theory of spin loss at metallic interfaces1 , KIRILL BELASHCHENKO, University of Nebraska-
Lincoln Interfacial spin-flip scattering plays an important role in magnetoelectronic devices. Spin loss at metallic interfaces has usually been quantified by
matching the magnetoresistance data for multilayers to the Valet-Fert model, while treating each interface as a fictitious bulk layer whose thickness is times
the spin-diffusion length. In this work, the relation of the parameter to the spin-flip transmission and reflection probabilities at an individual interface is
established using the properly generalized magnetoelectronic circuit theory. It is found that the parameter extracted from the measurements on multilayers is
proportional to the square root of the probability of spin-flip scattering. The spin-flip scattering probabilities are calculated for several specific interfaces using
the Landauer-Buttiker method based on the first-principles electronic structure, and the results are compared with experimental data. The implications of these
findings for spintronic devices will be discussed.
1 Supported by NSF DMR-1308751 and DMR-1420645, DOE SC0014189, and EPSRC EP/M011631/1.
4:18PM C24.00004 Spin-to-charge conversion at interfaces: spin pumping, Rashba coupling,

and topological insulators. , J-CARLOS ROJAS-SANCHEZ, IJL-CNRS/U. Lorraine, F-54506 Vandoeuvre-Les-Nancy, France My talk
focuses on the conversion between spin and charge currents by exploitation of the spin-orbit coupling (SOC) in the 2DEG states at Topological Insulator or
Rashba Interfaces and the resulting perspective for low power spintronic devices. I will show results of spin to charge conversion in spin pumping experiments
on Bi/Ag Rashba interfaces [1] and thin films of the newly discovered topological insulator -Sn, and their analysis in term of inverse Edelstein Length. I
will show experimental evidence that direct contact of metallic ferromagnetic layer is detrimental for the surfaces states of topological insulators [2]. I will also
discuss additional examples of conversion between spin-to-charge at GeTe [3], LAO/STO [4] and Fe/Ge(111) [5] Rashba interfaces. I will use the conversion
parameters obtained at room temperature with -Sn to demonstrate the very large advantage of the SOC effects in 2D interface states with respect to the
Spin Hall Effect (SHE) of 3D metals. [1]J.-C. Rojas-Sanchez et al. Nat. Comm 4, 2943 (2013). [2] J.-C. Rojas-Sanchez et al. Phys. Rev. Lett. 116, 096602
(2016). ArXiv 1509.02973 (2015) [3] C. Rinaldi, J.-C. Rojas-Sanchez et al. Appl. Phys. Lett. Mat. 4, 032501 (2016) [4] E. Lesne, J.-C. Rojas-Sanchez et al.
Nat. Mat. Doi : 10.1038/nmat4726 (2016) [5] S. Oyarzun, J.-C. Rojas-Sanchez et al. Nat. Comm. Accepted (2016).
4:54PM C24.00005 Spin-Orbit Torques and Magnetoresistance in 5d and 4d Metal Systems ,

PIETRO GAMBARDELLA, ETH Zurich Heterostructures composed of ferromagnetic (FM) and heavy metal (HM) layers have been studied for decades due to
their application as perpendicular magnetic recording media. Only recently, however, experiments and theory have evidenced a wide range of magnetotransport
phenomena that have little or no counterpart in single FM layers. The absorption and reflection of spin currents induced by spin-orbit coupling in FM/HM
bilayers are responsible for the generation of spin-orbit torques (SOT) as well as for unusual magnetoresistive phenomena. The origin of such spin currents is
still widely debated. In this talk we will compare the SOT in 5d and 4d metal systems, namely in Co/Pt and Co/Pd bilayers, showing how the reduced bulk
spin Hall effect of Pd allows for the detection of interface-related field-like and damping-like SOT, highlighting diverse effects contributing to the total spin
current. Further, we will present a comparative study of the spin-orbit torques and magnetoresistance in the linear and nonlinear (current-dependent) regimes.
The magnetoresistance of Co/HM bilayers (HM = Ta, W, Pt) is phenomenologically similar to the spin Hall magnetoresistance (SMR) of YIG/Pt, but has a
much larger anisotropy, of the order of 0.5 %, which increases with the atomic number of the HM. Additionally, we find a novel magnetoresistance term that is
directly proportional to the current and to the transverse component of the magnetization. This so-called unidirectional magnetoresistance changes sign upon
inversion of either current or magnetization and correlates with the amplitude of the damping-like SOT.

Session C25 DCP: Advances in Molecular Dynamics Simulation: From Atomistic to Coarse
Grained Models - II 288 - Joan-Emma Shea, University of California, Santa Barbara
2:30PM C25.00001 Many-Body Molecular Dynamics: Chemical and Spectroscopic Accuracy
from the Gas to the Condensed Phase , FRANCESCO PAESANI, University of California, San Diego Two of the most challenging
problems at the intersection of electronic structure theory and molecular dynamics simulations are the accurate representation of intermolecular interactions and
the development of reduced-scaling algorithms applicable to large systems. To some extent, these two problems are antithetical, since the accurate calculation
of non-covalent interactions typically requires correlated, post-Hartree-Fock methods whose computational scaling with respect to system size precludes the
application of these methods to large systems. Our many-body molecular dynamics (MB-MD) methodology for aqueous systems that overcomes these limitations
and enables computer simulations from the gas to the condensed phase, with chemical and spectroscopic accuracy. MB-MD is a unified molecular dynamics
framework that combines many-body representations for potential energy, dipole moment, and polarizability surfaces, derived entirely from correlated electronic
structure data using supervised learning techniques, with quantum dynamics methods that explicitly account for nuclear quantum effects. The accuracy of
the MB-MD methodology is assessed through the analysis of several properties of aqueous systems across different phases with a particular focus on nuclear
quantum effects and vibrational spectra.
3:06PM C25.00002 Rate Theory on Ion Pairings at the Liquid/Vapor Interface of Water , LIEM
DANG, Pacific Northwest Natl Lab There is overwhelming evidence that ions are present near the vaporliquid interface of aqueous salt solutions. Despite
their importance in many physical phenomena, ways in which ionion interactions and related properties, such as the kinetics and thermodynamics, are affected
by interfaces have not been quantified. We use molecular simulations to exam the thermodynamics and kinetics of small alkali halide ions in the bulk and near
the water vaporliquid interface. We will calculate dissociation rates using transition state theory, and weight them with transmission coefficients determined
by the reactive flux method and Grote-Hynes theory. Our results will show that, in addition to affecting the free energy of ions into solution, the interfacial
environments (i.e., redistribution of the hydrogen bonds network) and the anion type should significantly influence the kinetics of ion pairings. These results
will increase our understanding of thermodynamic and kinetic properties of ion pairing in different environments.
3:18PM C25.00003 Friction at ice-Ih / water interfaces1 , PATRICK B. LOUDEN, J. DANIEL GEZELTER, University
of Notre Dame We present evidence that the prismatic and secondary prism facets of ice-Ih crystals possess structural features that alter the effective
hydrophilicity of the ice / water interface. This is shown through molecular dynamics simulations of solid-liquid friction, where the prismatic {1010}, secondary
prism {1120}, basal {0001}, and pyramidal {2021} facets are drawn through liquid water. We find that the two prismatic facets exhibit differential solid-
liquid friction coefficients when compared with the basal and pyramidal facets. These results are complemented by a model solid/liquid interface with tunable
hydrophilicity. These simulations provide evidence that the two prismatic faces have a significantly smaller effective surface area in contact with the liquid water.
The ice / water interfacial widths for all four crystal facets are similar (using both structural and dynamic measures), and were found to be independent of the
shear rate. Additionally, decomposition of orientational time correlation functions show position-dependence for the short- and longer-time decay components
close to the interface.
1 Support for this project was provided by the National Science Foundation under grant CHE-1362211. Computational time was provided by the Center
for Research Computing (CRC) at the University of Notre Dame.
3:30PM C25.00004 First principles molecular dynamics of heterogenous materials , GIULIA GALLI,
Univ of Chicago The development of accurate and efficient computational frameworks to predict multiple properties of heterogeneous systems is crucial to
building a robust strategy for the scientific design of novel materials. I will present some progress in developing first principles methods for the calculation of
spectroscopic and transport properties of heterogeneous materials, by coupling ab initio molecular dynamics with many body perturbation theory calculations.
I will discuss their application to specific systems, e.g. materials for solar energy conversion and defective solids for quantum information applications.
4:06PM C25.00005 A Gaussian Approximation Potential for Silicon , NOAM BERNSTEIN, U.S. Naval Research
Laboratory, ALBERT BARTOK, Rutherford Appleton Laboratory, JAMES KERMODE, University of Warwick, GABOR CSANYI, Cambridge University We
present an interatomic potential for silicon using the Gaussian Approximation Potential (GAP) approach, which uses the Gaussian process regression method
to approximate the reference potential energy surface as a sum of atomic energies. Each atomic energy is approximated as a function of the local environment
around the atom, which is described with the smooth overlap of atomic environments (SOAP) descriptor. The potential is fit to a database of energies, forces,
and stresses calculated using density functional theory (DFT) on a wide range of configurations from zero and finite temperature simulations. These include
crystalline phases, liquid, amorphous, and low coordination structures, and diamond-structure point defects, dislocations, surfaces, and cracks. We compare the
results of the potential to DFT calculations, as well as to previously published models including Stillinger-Weber, Tersoff, modified embedded atom method
(MEAM), and ReaxFF. We show that it is very accurate as compared to the DFT reference results for a wide range of properties, including low energy bulk
phases, liquid structure, as well as point, line, and plane defects in the diamond structure.
4:18PM C25.00006 Computational photoelectron spectroscopy of liquid water1 , ALEX P. GAIDUK,

University of Chicago, TUAN ANH PHAM, Lawrence Livermore National Laboratory, MARCO GOVONI, University of Chicago and Argonne National Laboratory,
FRANCESCO PAESANI, University of California, San Diego, GIULIA GALLI, University of Chicago and Argonne National Laboratory We present an extensive
computational study of the electronic properties of liquid water simulated with MB-pol potential [1]. Electronic properties were determined using density-
functional and many-body perturbation theory methods. We find that the G0 W0 approximation starting from wavefunctions obtained with dielectric-dependent
hybrid functionals [2] provides the best agreement of computed photoelectron spectra with experiment. The inclusion of nuclear quantum effects softens the
structure of water, broadens the lines in the spectra and yields narrower band gaps; the use of different methods for modeling water in the absence of quantum
effects, such as density-functional approximations [34], has a weaker effect on the liquid electronic properties. Remarkably, the positions of the valence band
maximum and conduction band minimum are rather sensitive to the presence of the air/liquid interface, underlining the importance of modeling realistic systems
for comparison with experiment.
[1] G. R. Medders, V. Babin, F. Paesani, JCTC 10, 2906 (2014); [2] J. H. Skone, M. Govoni, G. Galli, PRB 89, 195112 (2014); [3] T. A. Pham, C. Zhang, E.
Schwegler, G. Galli, PRB 89, 060202 (2014); [4] A. P. Gaiduk, M. Govoni, R. Seidel, J. Skone, B. Winter, G. Galli, JACS 138, 6912 (2016)
1 This work was supported by MICCoM center funded through DOE/BES 5J-30161-0010A and by NSERC Postdoctoral Fellowship
4:30PM C25.00007 Self-assembly and GPU MD invited talk , SHARON GLOTZER, University of Michigan
5:06PM C25.00008 Molecular dynamics simulations of bimetallic nanocatalysts, guided by

X-ray Absorption Fine Structure data1 , JANIS TIMOSENKO, ANATOLY FRENKEL, Stony Brook University Small bimetallic
nanoparticles (with sizes below 4 nm) are a promising material for various applications, e.g., in the field of catalysis, in particular, due to the possibility to tailor
their properties by changing their size, shape, chemical composition and intra-particle distributions of both metals. To fully exploit these properties, it is necessary
to gain a deep understanding of relation between these degrees of freedom and nanoparticle (NP) atomistic structure and dynamics. It was demonstrated during
the last decade that theoretical simulations, such as molecular dynamics (MD) simulations, may be very helpful for this purpose. The structure models, obtained
in MD simulations, however, need to be validated by experimental data. In this study we demonstrate that Extended X-ray Absorption Fine Structure (EXAFS)
spectroscopy can be successfully used for such validation, since it is a unique, chemically sensitive method that is able to provide detailed information on the
distributions of atoms within NPs and on their dynamics. The potentiality of such combined MD-EXAFS approach is illustrated in this study on the example
of bimetallic PdAu NPs, synthesized using peptide template method.
1 We gratefully acknowledge support from the National Science Foundation under the DMREF program Grant No. CHE-1534184.

Session C26 DCP: Theoretical Chemical Physics 289 - Joel Yeun-Zhou, University of California, San Diego
2:30PM C26.00001 Experimental and Computational study of azobenzene and 2,2,6,6-
tetrafluoroazobenzene cation.1 , MOHAMMADREZA REZAEE, Department of Physics and Astronomy, Texas AM University, PETER
B. ARMENTROUT, University of Utah The electronic structure of the protonated azobenzene and it its derivative 2,2,6,6-tetrafluoroazobenzene were
studied using ab initio methods and the bond strength were measured utilizing the collision induced dissociation experiment. Several highly accurate multi-level
schemes such as different variations of the Complete Basis Set (CBS) method and the Gaussian (G-n) theory along with DFT study employed to accurately
compute the energies of the neutral and the parent cation as well as the fragment ions. The transition state were studied and the dissociation path was identified
using B3LYP method along with aug-cc-pVTZ as the basis set. Thermochemical properties such as proton affinity, gas phase basicity and the bond dissociation
energies were calculated. Molecular electrostatic potential analysis was performed to identify the charge distribution inside the molecule to study the effects of
the protonation reaction.
1 Newton HPC Program, University of Tennessee
2:42PM C26.00002 Quantitative characterization of the errors of the 3d-transition-metal pseu-

dopotentials in Diffusion Monte Carlo , ALLISON DZUBAK, JARON KROGEL, FERNANDO REBOREDO, Oak Ridge National
Laboratory Using a recently proposed extrapolation scheme and multideterminent wavefunctions, we estimate the errors of two families of non-local pseu-
dopotentials of the first row transition metal atoms Sc-Zn. Jastrow sensitivities are presented to assess the quality of two sets of pseudopotentials with respect
to localization error reduction. The locality approximation and T-moves scheme are also compared for accuracy of total energies. After removal of the locality
and T-moves errors, we present the range of fixed-node energies between a single determinant description and a full valence multideterminant CAS expansion.
The results presented here corroborate previous findings that the locality approximation is less sensitive to changes in the Jastrow than T-moves, yielding more
accurate total energies. For both the locality approximation and T-moves, we find decreasing Jastrow sensitivity moving left to right across the series Sc-Zn.
The recently generated pseudopotentials of Krogel et al. reduce the magnitude of the localization error compared with the pseudopotentials of Burkatzki et al.
For the Sc-Zn atomic series with these pseudopotentials, and using up to three-body Jastrows we find that the fixed-node error is dominant over the localization
error.
2:54PM C26.00003 Asymptotic analysis of atomic correlation energies and the generalized
gradient approximation1 , ANTONIO CANCIO, Ball State University, KIERON BURKE, University of California, Irvine, TIM GOULD, Qld
Micro- and Nanotechnology Centre, Griffith University, Qld Australia It has long been known that the non-relativistic ground-state energy in Thomas-Fermi
theory becomes relatively exact in the high-density, large particle number limit typified by the atomic number Z limit of neutral atoms. The analysis of this
limit provides a unified approach to the explicit construction of density functionals, inspiring advances in understanding kinetic and exchange energy functionals.
Recent benchmark calculations of atomic correlation energies allow us to extend this analysis to correlation. Asymptotic extrapolation gives a correlation energy
of the form AZ log Z + BZ with A a known universal quantity, and B about 38 millihartrees. The PBE functional, derived in part from an analysis of the
high density limit, has remarkably good scaling behavior with Z, but fails to predict this limit quantitatively. We re-parametrize the high density limit of the
PBE for finite levels of inhomogeneity to construct an asymptotically corrected GGA. This reparametrization captures most but not all of the asymptotic trend
in atomic benchmark data with the remainder mostly captured by the correct treatment of the density dependence of the gradient expansion for correlation.
The results compare favorably at all Z to empirical functionals.
1 This work was supported by NSF CHE-1464795.
3:06PM C26.00004 Method for the Direct Solve of the Many-Body Schrodinger Wave
Equation1 , JONATHAN JERKE, Texas Tech University, C. J. TYMCZAK, Texas Southern University, BILL POIRIER, Texas Tech University
We report on theoretical and computational developments towards a computationally efficient direct solve of the many-body Schrodinger wave equation for
electronic systems. This methodology relies on two recent developments pioneered by the authors: 1) the development of a Cardinal Sine basis for electronic
structure calculations [arXiv:1405.5073; Jerke, JCP 2015 143]; and 2) the development of a highly efficient and compact representation of multidimensional
functions using the Canonical tensor rank representation developed by Belykin et. al. [SIAM 2005 26(6)] which we have adapted to electronic structure
problems. We then show several relevant examples of the utility and accuracy of this methodology, scaling with system size, and relevant convergence issues of
the methodology.
1 Method for the Direct Solve of the Many-Body Schrdinger Wave Equation
3:18PM C26.00005 Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG1 ,
EDWIN MILES STOUDENMIRE, STEVEN WHITE, Univ of California - Irvine We present a new approach for using DMRG for quantum chemistry that
combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to
approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis
set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even
make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics.
1 Supported by the Simons Collaboration on the Many-Electron Problem
3:30PM C26.00006 Leading approximations to local corrections II: The case with turning
points1 , RAPHAEL RIBEIRO, University of California San Diego, KIERON BURKE, University of California Irvine Semiclassical uniform approximations
are employed to study the leading energetic corrections to Thomas-Fermi theory for 1d noninteracting fermions coupled to a confining potential v(x) in the
semiclassical limit. Novel universal analytical results are given on the leakage of particle density beyond classical turning points and the resulting energetic
consequences are derived in the semiclassical limit. These are confirmed by a systematic numerical study of the semiclassical limiting behavior of the global,
regional and pointwise properties of fermions in a diverse set of potentials including double wells. Singular situations where the semiclassical approximation
breaks down are verified. The connection to DFT developments will also be discussed.
R.F Ribeiro and K. Burke. Leading corrections to local approximations II (with turning points) arXiv:1611.00881
1 NSF CHE-1464795
3:42PM C26.00007 Computationally Efficient Characterization of Potential Energy Surfaces
Based on Fingerprint Distances1 , BASTIAN SCHAEFER, STEFAN GOEDECKER, University of Basel, GOEDECKER GROUP TEAM
Based on Lennard-Jones, Silicon, Sodium-Chloride and Gold clusters, it was found that uphill barrier energies of transition states between directly connected
minima tend to increase with increasing structural differences of the two minima. Based on this insight it also turned out that post-processing minima hopping
data at a negligible computational cost allows to obtain qualitative topological information on potential energy surfaces that can be stored in so called qualitative
connectivity databases. These qualitative connectivity databases are used for generating fingerprint disconnectivity graphs that allow to obtain a first qualitative
idea on thermodynamic and kinetic properties of a system of interest.
1 Thisresearch was supported by the NCCR MARVEL, funded by the Swiss National Science Foundation. Computer time was provided by the Swiss
National Supercomputing Centre (CSCS) under Project ID No. s499.
3:54PM C26.00008 Deep learning and the electronic structure problem , KYLE MILLS, University of Ontario
Institute of Technology, MICHAEL SPANNER, National Research Council of Canada, ISAAC TAMBLYN, University of Ontario Institute of Technology &
National Research Council of Canada In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by
the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations,
deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of
a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying
physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We
numerically solved the one-electron Schrodinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four
classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which
no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic
structure theory.
4:06PM C26.00009 Towards efficient coupled-cluster theories for periodic systems , THEODOROS
TSATSOULIS, FELIX HUMMEL, ANDREAS GRUENEIS, Max Planck Institute for Solid State Research Over the last few years, quantum-chemical correlation
methods have been increasingly often applied on extended systems. In this work we consider an ab-initio description of the true many-body wave function. We
explore canonical coupled-cluster theory within the projector-augmented-wave method in a plane-wave basis. A combination of Gaussian basis-functions with
plane-waves, as well as a low-rank factorization of the Coulomb integrals results in an effective quantum-chemical scheme for extended systems. We demonstrate
the capabilities of the methods by studying molecular interactions with periodic surfaces.
4:18PM C26.00010 Computing observables and correlation functions of molecular systems with
auxiliary-field quantum Monte Carlo1 , MARIO MOTTA, SHIWEI ZHANG, The College of William and Mary The quantitative study
of correlated materials requires accurate and efficient calculations of electronic density, forces and correlation functions. To achieve this goal, we formulated and
implemented a back-propagation scheme 2 for auxiliary-field quantum Monte Carlo 3 electronic structure calculations. We discuss the numerical stability and
computational complexity of the technique, and assess its performance computing ground-state properties for a broad set of molecules, including constituents of
the primordial terrestrial atmoshpere and medium-sized organic molecules. Accurate estimates for electronic density and dipole moment of molecular systems
are obtained.
1 This work is supported by NSF and the Simons Foundation
2 S. Zhang, J. Carlson and J. E. Gubernatis, Phys. Rev. B 55, 7464 (1997);
3 S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003)
4:30PM C26.00011 Defect formation energies and equations of state of Mn oxides using dif-
fusion Monte Carlo , VINIT SHARMA, JARON KROGEL, Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge,
Tennessee 37831, USA, PAUL KENT, Center for Nanophase Materials Sciences and Computer Science and Mathematics Division, Oak Ridge National Labora-
tory, Oak Ridge, Tennessee 37831, USA, FERNANDO REBOREDO, Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge,
Tennessee 37831, USA Quantum Monte Carlo (QMC) methods are the most accurate methods available for ab-initio calculations of systems with more than
100 electrons. A family of projector methods allows the direct treatment of electron corrections by statistical sampling. Using the diffusion quantum Monte
Carlo (DMC) method, as implemented in QMCPACK, we calculate the cohesive energy, formation energy and the structural parameters of MnO and MnO2 and
the ternary perovskite LaMnO3 . Next, we study the oxygen vacancy and cationic dopants in (La,A)MnO3 (A = Ca, Sr, and Ba) which have been identified
as suitable candidates for improving the electro-chemical properties of the parent material. The goals the present work are (a) to quantify the accuracy of the
DMC method to study the transition metal oxides, (b) to establish the accuracy of different approximations of density functional theory as compared with DMC
results, and (c) to demonstrate in another case that QMC methods are an accurate tool for the prediction of the properties of strongly correlated systems.
4:42PM C26.00012 Fermi-orbital Descriptors across the Periodic Table1 , KUSHANTHA WITHANAGE,
Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, DER-YOU KAO, Physics Department, Central Michigan
University, KOBLAR JACKSON, Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University The optimization of
the Fermi-orbital descriptor (FOD) positions is required in the method of Fermi-Lowdin-orbital self-interaction correction (FLO-SIC) in order to minimize the
self-interaction-corrected energy.2 This optimization is carried out using the derivatives of the SIC energy with respect to the FODs. A recent publication3
showed the optimal FODs for a set of closed shell atoms and that the total energy and ionization energies for these atoms were improved using SIC. Knowing
how FODs evolve atom to atom, column to column and row to row over the periodic table is expected be very useful. Clear trends for the atoms may suggest
strategies for creating useful starting FOD positions for systems involving many atoms. Such transferability is critical for the efficient application of FLO-SIC to
large molecules and clusters. In this talk, we will present a simple unbiased method that we used to find the optimal FODs for atoms up to Z = 36 (Kr). We
will present our results and discuss the evolution of and patterns in the FOD positions.
1 Thiswork was supported by the U.S. Department of Energy under Grant SC0001330.
2 M. R. Pederson, A. Ruzsinszky, and J. P. Perdew, J. Chem. Phys. 140, 121103 (2014).
3 M. R. Pederson, J. Chem. Phys. 142, 064112 (2015).

Session C27 FIAP: Electronic Structure 290 - Murali Kota, GlobalFoundries
2:30PM C27.00001 Effects of Metal Orientation and Alloying on Metal-Semiconductor Schot-
tky Barriers , EDUARDO C. SILVA, DOMINGO A. FERRER, J. ISRAEL RAMIREZ, PRANEET ADUSUMILLI, OSCAR D. RESTREPO, RINUS LEE,
WONWOO KIM, MURALI KOTA, GlobalFoundries, Malta, NY 12020 USA The electric resistance of metal-semiconductor (MS) junctions is one of the
limiting factors in the aggressive scaling of sub-14 nm semiconductor devices including nanowire field effect transistors (FETs) and FinFETs. The Schottky
barrier caused by the charge transfer at MS juntion is the root cause of this interface resistance, which in turn limits the power and performance of semicon-
ductor nanodevices. In this study, we employ density functional theory and a generalized transfer matrix method to study the electronic structure and transport
properties of Titanium Silicide / Silicon junctions, as well as the effects of metal orientation and alloying on the metal-semiconductor Schottky barrier for both
p- and n-type semiconductor devices. We will comment on the possible ways to effectively modulate the Schottky barriers in order to meet the MS junction
resistance targets needed to enable sub-14nm semiconductor technologies.
2:42PM C27.00002 Time-Dependent Molecular Response with both Electric and Magnetic
Fields1 , RACHEL GLENN, ANDREW JAMES, T. DANIEL CRAWFORD, Virginia Tech Time-dependent molecular simulations of optical spectroscopy
conventionally consider the electric field strength much stronger than the magnetic strength. The various molecular dynamics contributing to a optical spectrum
of a molecule in solution are time-dependent, some occur in the early time response (rotational-degrees) and some on a longer time response (translational-
degrees) of the molecule. This has motivated us to develop time-dependent molecular response theory with both the magnetic and electric fields included. Here,
I will discuss the our movement towards time-dependent quantum chemistry, and our recent results with the optical activity of chiral molecules.
1 NSF-CHE 1465149 and a grant from the Air Force Office of Scientific Research (AFOSR)
2:54PM C27.00003 Correct implementation of polarization constants in wurtzite materials

and impact on III-nitrides1 , CYRUS E. DREYER, Rutgers University, ANDERSON JANOTTI, University of Deleware , CHRIS G. VAN
DE WALLE, University of California, Santa Barbara, DAVID VANDERBILT, Rutgers University Accurate values for polarization discontinuities between
pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure
has been used in the literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure
has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition,
we address the correct choice of improper versus proper piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we
determine polarization discontinuities using a consistent reference based on the layered hexagonal structure and the correct choice of piezoelectric constants, 2
and discuss the results in light of available experimental data.
1 This work was supported by DOE, ONR, and SRC.

2 C. E. Dreyer, A. Janotti, C. G. Van de Walle, and D. Vanderbilt, Phys. Rev. X 6, 021038 (2016)
3:06PM C27.00004 Electronic band structures and phonons in Cd-IV-N2 semiconductors1 , SAI
LYU, WALTER LAMBRECHT, Case Western Reserve Univ Heterovalent ternary semiconductors of formula II-IV-N2 have recently attracted some interest to
complement the group III-N nitride semiconductors. Here we study the Cd-IV-N2 materials with IV=Si,Ge,Sn. Their electronic band structures are calculated
in quasiparticle self-consistent GW approximation and full-potential linearized muffin-tin orbital approach. The lattice parameters are calculated with the local
density approximation (LDA) and generalized gradient approximation(GGA). We also computed the effective masses of the valence bands and the conduction
bands. The symmetry labels of the bands near the Fermi level were determined. The CdSiN2 and CdGeN2 are found to be indirect band gap semiconductors,
while CdSnN2 is found to be direct band gap semiconductors.The gaps range from deep ultraviolet to shallow infrared.The phonon frequencies at the Brillouin
zone center and Raman spectra are also calculated using density functional perturbation theory. The Born effective charges and dielectric constants are also
reported.
1 NSF DMREF-1533957
3:18PM C27.00005 Energetics of the spin-state transition in LaCoO3: Total energy calculations
using DFT+DMFT , RAVINDRA NANGUNERI, HYOWON PARK, University of Illinois at Chicago In this talk, we will present the energetics of
the spin-state transition in strongly correlated LaCoO3 by adopting total energy calculations within density functional theory plus dynamical mean field theory
(DFT+DMFT). We computed total energy curves as a function of volume for different spin states including low spin (LS), high spin (HS), and 1:1 mixed HS-LS
states. We will show that as the volume is expanded, the mixed HS-LS state becomes energetically stable with a reasonable energy gap to the ground-state
LS state. The nature of the HS-LS state is a paramagnetic insulator consistent with experiment while the homogeneous HS state is energetically much higher
compared to the LS state. To analyze the dynamical fluctuation effect on the energetics, we also computed DFT+U energy curves by adopting the maximally
localized Wannier function as correlated orbitals, same as used in DFT+DMFT calculations. The static correlation effect treated in DFT+U overestimates the
tendency to higher spin states and the mixed spin state is wrongly predicted to be the ground state. The effect of the Coulomb interaction U, the Hunds
coupling J, and the double counting potential on the energetics will be also discussed.
3:30PM C27.00006 Ab-initio Computation of the Electronic, transport, and Bulk Properties
of Calcium Oxide.1 , AUGUSTINE MBOLLE, DIPENDRA BANJARA, YURIY MALOZOVSKY, LASHOUNDA FRANKLIN, DIOLA BAGAYOKO,
Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA. We report results from ab-initio, self-
consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed
the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented
the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method
involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT).
Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature
(RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent
agreement with experiment.
1 Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the
National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.
3:42PM C27.00007 First-principles studies of electronic, transport and bulk propert
pyrite FeS1 , DIPENDRA BANJARA, AUGUSTINE MBOLLE, YURIY MALOZOVSKY, LASHOUNDA FRANKLIN, DIOLA BAGAYOKO, D
of Mathematics and Physics, Southern University and AM College, Baton Rouge, LA 70813, USA We present results of ab-initio, self-consiste
functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS2 . We employed a local density approximation (LDA)
and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by E
Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of t
under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus.
1 Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002
2
3:54PM C27.00008 Accurate Electronic, transport, and Related Properties of Wurtzite Beryl-
lium Oxide (w-BeO)1 , CHEICK BAMBA, RICHARD INAKPENU, YACOUBA DIAKITE, YURIY MALOZOVSKY, LASHOUNDA FRANKLIN,
DIOLA BAGAYOKO, Department of Mathematics and Physics, Southern University and AM College, Baton Rouge, LA 70813, USA We present ab-initio,
selfconsistent density functional theory (DFT) description of electronic and related properties of wurtzite beryllium oxide (w-BeO). We used a local density
approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. Our implementation of the Bagayoko, Zhao, and Williams
(BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), ensures the full, physical content of the results of our calculations [AIP advances, 4, 127104
(2014). We report the band gap, the total and partial densities of states, and effective masses. Our calculated, direct band gap of 10.29 eV, using experimental
lattice constants of a = 2.6979 and c = 4.3772 at room temperature, agrees with some experimental ones of 10.3 eV and not with others (7.8, 8.8, 9.6 10.45,
and 10.6 eV).
4:06PM C27.00009 Ab-initio Computations Of Electronic, Transport, And Structural Prop-

erties Of Zinc Blende Beryllium Selenide (Zb-bese).1 , RICHARD INAKPENU, CHEICK BAMBA, IFEANYI NWIGBOJI,
LASHOUNDA FRANKLIN, YURIY MALOZOVSKY, GUANG-LIN ZHAO, DIOLA BAGAYOKO, Department of Mathematics and Physics, Southern University
and AM College, Baton Rouge, Louisiana, 70813, USA We report results from several ab-initio, self-consistent computations of electronic, transport and
bulk properties of zinc blende beryllium selenide (zb-BeSe). Our non relativistic calculations utilized a local density approximation (LDA) potential and the
linear combination of atomic orbitals (LCAO). The key distinction of our calculations from other DFT ones is our implementation of the Bagayoko, Zhao and
Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, indirect band gap is 5.46 eV, from to a conduction band minimum
between and X, for a room temperature lattice constant of 5.152 A. Available, room temperature experimental band gaps of 5.5 eV (direct) and 4.0 4.5 eV
(unspecified) point to the need for additional measurements. Our calculated bulk modulus of 92.35 GPa is in excellent agreement with experiment (92.2 1.8
GPa). Our predicted equilibrium lattice constant and band gap, at zero temperature, are 5.0438 A and 5.4 eV, respectively.
4:30PM C27.00011 Possible electric field induced indirect to direct band gap transition in
MoSe2 , BEOM SEO KIM, Seoul Natl Univ, WONSHIK KYUNG, Lawrence Berkeley National Laboratory, JEONGJIN SEO, Yonsei Univ, JUNYOUNG
KWON, CHANGYOUNG KIM, Seoul Natl Univ, SEUNG RYONG PARK, Incheon Natl Univ Novel phenomena such as indirect to direct band gap transition,
spin-valley-layer locking and polarization dependent valley control are attractive features of transition metal dichalcogenides (TMDs). Here, we report the
possibility for electric field induced indirect to direct band gap transition in bulk MoSe2 observed by using angle resolved photoemission spectroscopy (ARPES).
In order to demonstrate the evolution of the electronic structure as a function of surface electron doping and/or surface electric field, we use in-situ alkali
metal dosing on the surface of in-situ cleaved MoSe2 . We find that the alkali metal evaporation affects the and the K point electronic structure differently.
The difference in binding energy between valence band maximum (VBM) at the and the K points changes from 370 meV to 30 meV. Our results not only
clearly show a possibility of indirect to direct band gap transition by electric field, but also show the relation between the gap size and surface electric field in
semiconductor.
4:42PM C27.00012 Resonant Inelastic X-ray Scattering of Hexagonal Boron Nitride , JOHN VINSON,
TERRENCE JACH, NIST - Natl Inst of Stds & Tech, MATTHIAS MUELLER, RAINER UNTERUMSBERGER, BURKHARD BECKHOFF, Physikalisch-
Technische Bundesanstalt We present resonant x-ray emission spectra, both measured and calculated, at the nitrogen edge of hexagonal boron nitride. Using
the Bethe-Salpeter equation as implemented in the ocean code, we investigate the effects of GW self-energy corrections and atomic disorder on the spectra.
We highlight the importance of considering the effects of the core-hole excitation on the vibrational state of the system, and point to ways to include such
effects in calculations of extended systems.
4:54PM C27.00013 Compact localized states and flatband generators in one dimension1 , WULAY-
IMU MAIMAITI, PCS IBS and UST, Daejeon, South Korea, ALEXEI ANDREANOV, HEE CHUL PARK, PCS IBS, Daejeon, South Korea, OLEG GENDELMAN,
Technion, Haifa, Israel, SERGEJ FLACH, PCS IBS, Daejeon, South Korea Flat bands (FB) are strictly dispersionless bands in the Bloch spectrum of a
periodic lattice Hamiltonian, recently observed in a variety of photonic and dissipative condensate networks. We classify FB networks through the properties of
compact localized states (CLS) which are exact FB eigenstates and occupy U unit cells. We obtain necessary and sufficient conditions for a network to be of
FB class U . These conditions are turned into a simple local FB testing routine which avoids Bloch based band structure calculations. The tester in turn is used
to introduce a novel FB generator based on local algebraic network properties. We obtain the complete FB family of two-band networks in one dimension with
nearest unit cell interaction, for which U 2. We find that the CLS set is generically linearly independent and spans the complete FB Hilbert space. With the
CLS structure we obtain the Bloch polarization vectors of the FB.
1 This work was supported by Project Code(IBS-R024- D1).

5:06PM C27.00014 Direct observation of non-equivalent valley in WSe2 by ARPES with cir-
cularly polarized light. , SOOHYUN CHO, Yonsei University, ibs-cces, GARAM HAN, JONKWEN JUNG, JIN-HONG PARK, Seoul National
University, SEUNG RYONG PARK, Inchoen National University, CHANGYOUNG KIM, Seoul National University Monolayer WSe2 has spin band splitting
at K point and non-equivalent valley which make it a good candidate for several applications such as valleytronic devices. Topological transport phenomena
induced by valley Hall effect is supported by Berrys phase. Recently theoretical predictions indicated that Bloch electrons of monolayer WSe2 with broken
inversion symmetry carry opposite sign of Berrys curvature between K and -K valley. It was recently reported that nontrivial Berrys phase of graphene was
shown by Circular Dichroism pattern (CD-pattern) via ARPES with circular polarized light. To investigate Berry curvature of WSe2, We performed CD-ARPES
on 2H bulk WSe2 from the K(-K) to K(-K) point. Even though 2H bulk WSe2 was measured on CD-pattern, its CD-pattern was analogous to monolayer
WSe2 because of short probing depth. We aruge that our results display on CD-pattern proportional to Berrys curvature in the momentum space and have
anit-symmetry behavior with respect to gamma M line.
5:18PM C27.00015 Quantum scars in quantum dots , ESA RASANEN, JOONAS KESKI-RAHKONEN, Tampere University
of Technology, PERTTU LUUKKO, MPIPKS Dresden, LEV KAPLAN, Tulane University, ERIC HELLER, Harvard University A quantum scar [1] corresponds
to enhanced density along an unstable classical periodic orbit. Recently, it was shown that two-dimensional (2D) separable quantum systems perturbed by
randomly distributed bumps show a new type of scarring, which is unexpectedly strong and robust [2]. These scars follow the classical orbits of the corresponding
unperturbed system (without bumps). In this work we show that 2D harmonic oscillators common models for semiconductor quantum dots exhibit strong
quantum scarring under a perpendicular magnetic field and perturbation in the potential. Moreover, both the geometry of the scar (line, triangular, square,
etc.) and its orientation can be controlled even by a single bump in the potential. Thus, the scheme allows us to use local voltage gates to control quantum
conductance along strongly scarred states in semiconductor quantum dots. [1] E. J. Heller, Phys. Rev. Lett. 53, 1515 (1984); [2] P. J. J. Luukko, A. Klales,
B. Drury, L. Kaplan, E. J. Heller, and E. Rasanen, Sci. Rep. (in print, 2016).

Session C28 DMP FIAP DCOMP: Dopants and Defects in Semiconductors II: Oxides 291 -
Zhigang Gui, University of Arkansas
2:30PM C28.00001 Strange conductivity of strontium titanate1 , MATTHEW MCCLUSKEY, Washington State
University Strontium titanate is a complex oxide with a range of interesting properties. Samples annealed at 1200C show persistent photoconductivity at
room temperature. When irradiated with sub-gap light, the resistivity drops significantly. The increased conductivity persists for days with negligible decay. This
unusual effect is attributed to the excitation of an electron from an acceptor defect into the conduction band. A large barrier for recapture prevents electrons
from returning to the defect level. The defect is tentatively attributed to a titanium vacancy complex. Recent work suggests that optimized annealing conditions
result in weakly p-type material (in the dark), consistent with the idea that acceptors are created. The measured room-temperature hole mobilities (100-1000
cm2 /Vs) are surprisingly high. It is possible that this anomalous conductivity is due to a p-type surface layer rather than bulk doping. The results of Seebeck
measurements, which discriminate between electron versus hole conduction by applying a thermal gradient, will be discussed.
1 Work supported by NSF Grant No. DMR-1561419
3:06PM C28.00002 Optimization of Aluminum-doped Zinc Oxide as a Transparent Conducting

Oxide , TRISTAN CABRERA, STEPHEN HOOD, HASITHA MAHABADUGE, Department of Chemistry, Physics and Astronomy, Georgia College & State
University, Transparent conducting oxide (TCO) thin films are extensively used in optoelectronics. This study focuses on the optimization of aluminum-doped
zinc oxide (AZO) as a TCO for photovoltaic applications. AZO thin films were fabricated using RF magnetron sputtering in the argon environment and
characterized using UV-Vis spectroscopy, X-ray diffraction, Hall measurements and four-point probe. The effects of substrate temperature, deposition pressure,
and power on the properties of AZO were studied. Using a deposition pressure of 10 mTorr, deposition temperature of 250 C, and 60 W RF power, optical
transmittance of up to 90% in the visible range was achieved along with a resistivity in the order of 104 cm. The measured properties are among the most
optimal reported for AZO thin films.
3:18PM C28.00003 Theory of copper impurities in ZnO1 , JOHN LYONS, Naval Research Laboratory, AUDRIUS
ALKAUSKAS, Center for Physical Sciences and Technology, Vilnius, Lithuania, ANDERSON JANOTTI, Department of Materials Science and Engineering,
University of Delaware, CHRIS G. VAN DE WALLE, Materials Department, University of California, Santa Barbara Due to its connection to deep luminescence
signals and its potential use as an acceptor dopant, copper has been one the most studied impurities in ZnO. From experiment, copper incorporating on the Zn
site (CuZn) is known to lead to an acceptor level residing near the conduction band of ZnO, making CuZn an exceedingly deep acceptor. CuZn in ZnO has also
long been linked with broad 2.4 eV green luminescence (GL) signals. In this work we explore the electrical and optical properties of Cu in ZnO using density
functional theory (DFT). Due to the limitations of traditional forms of DFT, an accurate theoretical description of the electrical and optical properties of such
deep centers has been difficult to achieve. Here we employ a screened hybrid density functional (HSE) to calculate the properties of Cu in ZnO. We determine
the thermodynamic transition levels associated with CuZn in ZnO as well as the associated luminescence lineshapes [1] of characteristic optical transitions. We
find that HSE-calculated optical transitions are in close agreement with experimental studies. [1] A. Alkauskas, J. L. Lyons, D. Steiauf, and C. G. Van de Walle,
Phys. Rev. Lett. 109, 267401 (2012).
1 This work was supported in part by NSF and by ARO.
3:30PM C28.00004 Scanning Probe Microscopy Investigation of H-irradiated ZnO and Co-
doped ZnO thin films in dark and UV-light conditions , D. DAGOSTINO, C. DI GIORGIO, F. BOBBA, Physics Department
E.R. Caianiello, University of Salerno, IT, A. DI TROLIO, CNR-IS, U.O.S. di Tor Vergata, Rome, IT; LNF, INFN, Rome, IT, A. AMORE BONAPASTA,
P. ALIPPI, CNR-ISM, Rome, IT, A. POLIMENI, Physics Department, Sapienza University, Rome, IT, A.M. CUCOLO, Physics Department E.R. Caianiello,
University of Salerno, IT We studied the effect of hydrogen irradiation on ZnO and Co-doped ZnO thin films, discussing the induced multiferroicity and the
change of the electronic response to the UV-lighting. Pure and Co-doped thin films were grown by pulsed laser deposition technique on Ag coated Si(p-type)
substrate, giving rise to a ZnO/Ag/Si heterostructures, followed by post-growth hydrogenation at temperatures as high as 400 C. In particular, the electronic
properties have been probed by light-assisted Scanning Probe Microscopy experiments whereas the magnetic properties have been investigated by Hall transport
and magnetization loop measurements. The effect of Co-doping on the electronic density of stases has been also considered.
3:42PM C28.00005 Water Dissociation on the 0001 Hematite Surface1 , FABIO NEGREIROS RIBEIRO,
Federal University of ABC, LUANA S. PEDROZA, GUSTAVO M. DALPIAN TEAM Hematite is one of the many types of iron oxide that is easily found in
nature. It is most commonly used in catalysis and it is rarely present in its pristine form. The influence of charged defects in its properties is very important
for the correct geometrical/electronic characterization in more realistic operative conditions. Its interaction with water is also interesting for both academic and
industrial purposes. In this work we performed DFT+U calculations to study water dissociation on the F e2 O3 (0001) surface using the CP2K software. We
first determined the most stable configurations of a single water molecule adsorbed on the surface with and without oxygen/iron vacancies, considering also the
charge state of each defect. The energy for the water molecule dissociation in O2 and two protons was evaluated for each case, and it was found that the
surfaces presenting iron vacancies are the most efficient ones for such process. In a second step we performed a few ab-initio molecular dynamics simulations at
room temperature with several water molecules to accurately determine the liquid water/hematite interface, highlighting how the defects and the charge state
change this interface.
1 FAPESP
3:54PM C28.00006 Observation of interacting polaronic gas behavior in Ta-doped TiO2 thin
films via terahertz time-domain spectroscopy1 , ELBERT CHIA, LIANG CHENG, JAMES LOUREMBAM, S. G. WU, Nanyang
Technological Univ, MALLIKARJUNA R. MOTAPOTHULA, TARAPADA SARKAR, VENKY VENKATESAN, National Univ Singapore Using terahertz
time-domain spectroscopy (THz-TDS), we obtained the complex optical conductivity [()] of Ta-doped TiO2 thin films a transparent conducting oxide
(TCO), in the frequency range 0.32.7 THz, temperature range 10300 K and various Ta dopings. Our results reveal the existence of an interacting polaronic
gas in these TCOs, and suggest that their large conductivity is caused by the combined effects of large carrier density and small electron-phonon coupling
constant due to Ta doping.
1 NUSNNI-NanoCore, NRF-CRP (NRF2008NRF-CRP002-024), NUS cross-faculty grant and FRC (ARF Grant No. R-144-000-278-112), MOE Tier 1
(RG123/14), SinBeRISE CREATE
4:06PM C28.00007 Polaron-mediated surface reconstruction in the reduced Rutile TiO2 (110)
surface. , MICHELE RETICCIOLI, Univ. of Vienna (Austria), MARTIN SETVIN, Vienna Univ. of Technology (Austria), XIANFENG HAO, Yanshan
Univ. (China), ULRIKE DIEBOLD, Vienna Univ. of Technology (Austria), CESARE FRANCHINI, Univ. of Vienna (Austria) The role of polarons is of key
importance for the understanding of the fundamental properties and functionalities of TiO2 . We use density functional theory with an on-site Coulomb interaction
and molecular dynamics to study the formation and dynamics of small polarons in the reduced rutile (110) surface. We show that excess electrons donated
by oxygen-vacancies (VO ) form mobile small polarons that hop easily in subsurface and surface Ti-sites. The polaron formation becomes more favorable by
increasing the VO concentration level (up to 20%) due to the progressively lower energy cost needed to distort the lattice. However, at higher VO concentration
the shortening of the averaged polaron-polaron distance leads to an increased Coulomb repulsion among the trapped charges at the Ti-sites, which weakens this
trend. This instability is overtaken by means of a structural 1 2 surface reconstruction, characterized by a distinctively more favorable polaron distribution.
The calculations are validated by a direct comparison with experimental AFM and STM data. Our study identifies a fundamentally novel mechanism to drive
surface reconstructions and resolves a long standing issue on the origin of the reconstruction in rutile (110) surface.
4:18PM C28.00008 Probing photoactivity of single defects on TiO2(110) at atomic scale , CHAOYU
GUO, XIANGZHI MENG, International Center For Quantum Materials, Peking University, HUIXIA FU, SHENG MENG, Beijing National Lab for Condensed
Matter Physics, Institute of Physics, Chinese Academy of Sciences, YING JIANG, International Center For Quantum Materials, Peking University Titanium
dioxide (TiO2) is one of the most widely used materials in photocatalysis. Although it is well accepted that the surface/near-surface defects play crucial roles in
the photocatalyticthe atomic-scale information of photo-excited carrier dynamics is still lacking. Here, we addressed this issue using a laser-combined scanning
tunneling microscope. Surface and subsurface oxygen vacancies of rutile TiO2(110) were created through sputtering and annealing, leading to the appearance
of in-gap states. Upon the light illumination, those gap states exhibited energetic shift. Interestingly, the subsurface defects showed two distinct photo response:
redshift and blueshift, while the surface defects only showed blueshift. Based on ab initio density functional theory calculations, the energy shift of the gap-states
were ascribed to the photo-excited charge transfer between the gap states and valance or conduction band, which changed the oxygen vacancys charge states.
Further time-resolved experiments suggested that the lifetime of hot electrons/holes can be in the order of tens of nanoseconds. Our work highlights the
importance of atomic environment in the photoactivity and may help to improve the photocatalytic efficiency by engineering the defect types properly.
4:30PM C28.00009 Oxygen Vacancies in the Anatase (101) Surface: Formation Energies and
Finite Size Effects1 , EDWARD TAIT, University of Cambridge, Department of Physics, CATERINA DUCATI, University of Cambridge, Department
of Materials Science and Metallurgy, MIKE PAYNE, University of Cambridge, Department of Physics, NICHOLAS HINE, University of Warwick, Department
of Physics We present a study of oxygen vacancies in the anatase TiO2 (101) surface. We take great care to minimise the impact of periodic boundary
conditions on our results. We make use of the ONETEP2 linear scaling DFT code to study defects in large (order 800 atom) simulation cells, to reduce long
range strain interactions. We also make use of a scheme to correct for spurious periodic electrostatic interactions in the case of charged defects3 . Finally we
study the behaviour of defect formation energies as a function of distance from the surface, and demonstrate convergence to bulk formation energies with depth.
We also present novel functionality for EELS calculations within LS-DFT, suitable for large nanomaterials systems.
1 Supportedby the EPSRC Cambridge NanoDTC, EP/G037221/1

2 Skylaris
C K, Haynes P D, Mostofi A A and Payne M C 2005 J. Chem. Phys 122
3 Komsa, H-P and Pasquarello A 2013 Phys. Rev. Lett. 110:095505
4:42PM C28.00010 Electronic and Optical Properties of Cr-N Co-doped TiO2 for Intermediate
Band Solar Cells , KATHERINE INZANI, SVERRE MAGNUS SELBACH, Norwegian Univ Tech (NTNU) A density functional theory (DFT) study
is presented on the effect of Cr and N co-doping on the electronic structure and optical properties of TiO2 . The wide-band gap and high photocatalytic response
of anatase TiO2 place it as candidate host material for intermediate band solar cells. For this application, a suitable dopant and high doping level is required
to introduce a mid-gap band, however defect control is still necessary for an efficient photovoltaic device. A proposed solution is non-compensated substitution
of two dopants, which can improve the thermodynamic and kinetic solubilities whilst also providing passivation of recombination centers. DFT is used here to
predict the effect of non-compensated Cr and N dopant concentrations on the electronic structure of TiO2 , utilizing hybrid exchange correlation functionals
to give accurate band gaps. The intermediate band character is further investigated by calculation of absorption spectra. Furthermore, the effect of dopant
concentration on anatase and rutile phase stability is evaluated. The results presented are being used to guide experimental studies, advising effective dopant
levels and giving structural predictions for material synthesis, and providing optical constants for input to solar cell modelling for cell design.
4:54PM C28.00011 Determining the diffusivity of H+ i in In2 O3 single crystals for over ten
decades1 , MICHAEL STAVOLA, PHILIP WEISER, YING QIN, KARLA VILLALTA, W. BEALL FOWLER, Lehigh University, LYNN BOATNER, Oak
Ridge National Laboratory Interstitial hydrogen (H+ i ) is an n-type dopant in In2 O3 that has attracted attention for solar-cell applications [1]. An IR
absorption line observed at 3306 cm1 for In2 O3 single crystals annealed in an H2 ambient has been assigned to the H+ i center [2]. Two types of experiments
have been performed to determine the diffusivity of H+ i in In2 O3. At temperatures near 673 K, experiments have been performed to determine the diffusivity
of H+ +
i from its indiffusion depth into In2 O3 . At 165 K, stress can be used to produce a preferential alignment of the Hi center. With the help of theory, the
kinetics with which this alignment can be produced yield the time constant for a single jump of the H+ i center and also the diffusivity of H+
i at 165 K [3].
+
These data determine the diffusivity for Hi for over ten decades! [1] T. Koida et al., Jpn. J. Appl. Phys. 46, L685 (2007). [2] W. Yin et al., Phys. Rev. B
91, 075208 (2015). [3] P. Weiser et al., Appl. Phys. Lett., in press.
1 Supported by NSF grant DMR 1160756
5:06PM C28.00012 Vibrational properties of an OH center in Ga2 O3 1 , W. B. FOWLER, P. WEISER,

M. STAVOLA, Lehigh University Theoretical predictions suggest that hydrogen impurities play a crucial role in the electrical conductivity of Ga2 O3 by
acting as shallow donors and by passivating cation-vacancy acceptor complexes [1,2]. IR spectroscopy of Ga2 O3 single crystals treated in an H2 (D2 ) ambient
display a strong vibrational line at 3437 (2546) cm1 originating from an O-H(D) containing defect. This line is thermally stable at 1000 C, which suggests that
it may arise from a VGa -H complex. Theoretical calculations using the CRYSTAL06 code [3] with hybridized DFT Hamiltonian and the polarization properties
of the O-H vibrational line are used to determine possible microscopic structures for this defect and other possible defects. [1] J. B. Varley et al., Appl. Phys.
Lett. 97, 142016 (2010). [2] J. B. Varley et al., J. Phys.: Condens. Matter 23 (2011), 334212. [3] R. Dovesi et al., Crystal06 Users Manual (University of
Torino, Torino, 2006).
1 Supported by NSF grant DMR 1160756 and by a Grant-in Aid of Research by Sigma Xi
5:18PM C28.00013 Characterization of Stressed Silicon SiO2 :Er Interfaces Processed by Sol-
Gel Methodologies , SUFIAN ABEDRABBO, The Petroleum Institute and The University of Jordan, NUGGEHALLI RAVINDRA, New Jersey
Institute of Technology, SUDHAKAR SHET, National Renewable Energy laboratory, BASHAR LAHLOUH, The University of Jordan, ANTHONY FIORY, New
Jersey Institute of Technology Deposition techniques of thin-films are known to alter the properties of substrates. Sol-gel methodologies are used to process
a stressed silicon - silica interface that is doped with rare-earth metals. The optical luminescence of the silicon surface, at the bandgap emission, has been
enhanced dramatically reflecting strong free-carrier radiative recombination. In this research, the stresses and strains are characterized by x-ray diffraction, while
spectrophotometry is used to determine film thickness and optical constants. Comparative studies are performed against stressed interfaces formed by other
techniques and the two-component effective medium theory is utilized to interpret the data. Hypothesis on the stresses versus emission is presented and optical
devices based on this technique are discussed.

Session C29 GSNP GSOFT: Mesoscale Structure in Particulate-based Systems 292 - Lou Kondic,
New Jersey Institute of Techology
2:30PM C29.00001 Rheology of active suspensions: from individual to collective effort , ERIC
CLEMENT, PMMH-ESPCI-University Pierre et Marie Curie Future developments in bio-technologies involving micro-organisms, demand a fundamental
understanding of the emerging hydrodynamics properties of suspensions laden with swimming bacteria. We are currently interested in the fluid properties
modified by the presence of active microscopic swimmers such as E.coli. In such a context, due to individual or collective organization, one may observe
properties significantly at odd with their classical passive counterpart. One may quote for example activated Brownian motion [1], anomalous transport in
confined flows [2] or non-standard rheological response [3]. In order to provide a consistent physical and mechanical picture from the microscopic swimming
properties, up to the macroscopic level, we developed various experimental tools microfluidic channels or specific rheological devices) to monitor either the
individual 3D Lagrangian trajectories or the outcome of collective effects. We will discuss in particular, recent results probing the role of the swimming
organization on the effective suspension rheology. [1] Mino et al. Phys.Rev.Lett. 106, 048102 (2011). [2] Altshuler et al., Soft-Matter, 9 , 1864 (2013) ;
Figueroa-Morales et al. Soft Matter 11, 6284 (2015). [3] Lopez et al.,Phys. Rev. Lett. 115, 028301 (2015).
3:06PM C29.00002 Stress correlations in the transition region of discontinuously thickening

suspension flows1 , JEFFREY MORRIS, CUNY City College of New York In concentrated suspensions of particles in liquids, the apparent viscosity
and the normal stresses are often found to undergo an abrupt transition from a low-viscosity to a high-viscosity state. This behavior happens in a range of
materials, for example dispersions of sub-micron spheres in organic liquids to 20-micron diameter corn starch particles in water. While the mechanism may
differ for different materials, one scenario which is able to explain this type of behavior is that as the shear stress increases, a stabilizing force which maintains
liquid-filled gaps between the particles transitions to one in which contact occurs and frictional interactions between the particles plays a role.
This lubricated-frictional transition is explored using an established simulation approach for spherical particles in viscous liquid [1,2]. The behavior will first
be shown to exhibit a shear rate- or stress-induced transition which has features of a classical phase transition. The point equivalent to a critical point is thus
the point at which the variation of the shear stress (and typically also the mean particle normal stress) with respect to the shear rate becomes infinite. This
point is associated with a pairing of solid fraction and friction coefficient , and respectively. The temporal fluctuations and spatial correlations of the mixture
stress are examined and shown to exhibit a striking change as this transition is crossed.
1. R. Mari, R. Seto, J. F. Morris & M. M. Denn 2014 Shear thickening, frictionless and frictional rheologies in non-Brownian suspensions J. Rheol. 58,
1693.
2. R. Mari, R. Seto, J. F. Morris & M. M. Denn 2015 Discontinuous shear thickening in Brownian suspensions by dynamic simulation. Proc. National
Acad. Sci. 112, 15326.
1 NSF 1605283
3:42PM C29.00003 Clogging arches in grains, colloids, and pedestrians flowing through
constrictions1 , IKER ZURIGUEL, University of Navarra When a group of particles pass through a narrow orifice, the flow might become in-
termittent due to the development of clogs that obstruct the constriction. This effect has been observed in many different fields such as mining transport,
microbial growing [?], crowd dynamics, colloids, granular and active matter [?]. In this work we introduce a general framework in which research in some of
such scenarios can be encompassed. In particular, we analyze the statistical properties of the bottleneck flow in different experiments and simulations: granular
media within vibrated silos, colloids, a flock of sheep and pedestrian evacuations. We reveal a common phenomenology that allows us to rigorously define a
transition to a clogged state. Using this definition we explore the main variables involved, which are then grouped into three generic parameters. In addition,
we will present results of the geometrical characteristics that the clogging arches have which are related with their stability against perturbations [?]. We
experimentally analyse the temporal evolution of the arches evidencing important differences among the structures that are easily destroyed and those that seem
to resist forever (longer than the temporal window employed in our measurements).
References
[1] M. Delarue et al., Nature Physics 12, 762 (2016).
[2] I. Zuriguel et al., Scientific Reports 4, 7324 (2014).
[3] C. Lozano et al, Phys. Rev. Lett. 109, 068001 (2012).
1 Ministerio de Economa y Competitividad (Spanish Government). Project No. FIS2014-57325
4:18PM C29.00004 Evolution of network architecture in a granular material under

compression1 , DANIELLE BASSETT, University of Pennsylvania As a granular material is compressed, the particles and forces within the sys-
tem arrange to form complex and heterogeneous collective structures. However, capturing and characterizing the dynamic nature of the intrinsic inhomogeneity
and mesoscale architecture of granular systems can be challenging. Here, we utilize multilayer networks as a framework for directly quantifying the evolution of
mesoscale architecture in a compressed granular system. We examine a quasi-two-dimensional aggregate of photoelastic disks, subject to biaxial compressions
through a series of small, quasistatic steps. Treating particles as network nodes and inter-particle forces as network edges, we construct a multilayer network for
the system by linking together the series of static force networks that exist at each strain step. We then extract the inherent mesoscale structure from the system
by using a generalization of community detection methods to multilayer networks, and we define quantitative measures to characterize the reconfiguration and
evolution of this structure throughout the compression process. To test the sensitivity of the network model to particle properties, we examine whether the
method can distinguish a subsystem of low-friction particles within a bath of higher-friction particles. We find that this can be done by considering the network
of tangential forces, and that the community structure is better able to separate the subsystem than consideration of the local inter-particle forces alone. The
results discussed throughout this study suggest that these novel network science techniques may provide a direct way to compare and classify data from systems
under different external conditions or with different physical makeup.
1 National Science Foundation (BCS-1441502, PHY-1554488, and BCS-1631550).
4:54PM C29.00005 Characterizing Granular Networks Using Topological Metrics , JOSHUA DIJKS-
MAN, Wageningen University We consider a granular system as it undergoes shear jamming. Using measures ranging from microscopic, through mesoscopic
to system-wide characteristics, we observe that mesoscopic force networks properties provide a key link between micro and macro scales. To show the importance
of mesoscopic length scales, we carry out both physical experiments and simulations that carefully reproduce the experimental conditions. The acquired data
are directly compared across the different spatial scales. We find that the conventional measures, including stresses and contact numbers are similar between
experiments and simulations. In particular, the various measures presented here depend in a universal manner on the fraction of non-rattler particles, fN R .
However, force networks exhibit high sensitivity to small differences between experiments and simulations. These differences are clearly captured by topological
measures. We show that topological methods are needed for meaningful comparison between experiments and simulations.

Session C30 DMP: Emerging 2D Materials Beyond Graphene 293 - Jose M. Gomez-Rodriguez, Universidad
Autonoma de Madrid
2:30PM C30.00001 Electronic structure of two-dimensional boron sheets , BAOJIE FENG, IWAO MATSUDA,
Institute for Solid State Physics, The University of Tokyo, LASOR TEAM Boron is the fifth element in the periodic table and hosts rich physical and chemical
properties. Inspired by the fruitful results of graphene, the possibility for the existence of two-dimensional boron sheets have been extensively explored in the
recent years. Here, we synthesized two types of monolayer boron sheets on Ag(111) substrate. Angle-resolved photoemission spectroscopy measurements reveal
the existence of metallic bands from these boron sheets, distinct from the semiconducting behavior of other boron allotropes. Combined with first-principles
calculations, we demonstrate that the interaction between the boron layer and the substrate is relatively weak and the band structure of free-standing boron
sheets remain largely intact after being adsorbed on Ag(111). References: 1. B. Feng, et al., Experimental realization of two-dimensional boron sheets. Nat.
Chem. 8, 563(2016). 2. B. Feng, et al., Direct evidence of metallic bands in a monolayer boron sheet. Phys. Rev. B 94, 041408(R)(2016).
2:42PM C30.00002 Borophene: Synthesis and Emergent Electronic Phenomena , ANDREW MANNIX,
Northwestern University, BRIAN KIRALY, Radboud University, JOSHUA WOOD, MARK HERSAM, Northwestern University, NATHAN GUISINGER, Argonne
National Laboratory Boron is the lightest metalloid element, and exhibits unusual physical characteristics derived from electron deficient, highly delocalized
covalent bonds. Although bulk boron shows great structural complexity, nanoscale boron clusters form simple, aromatic planar molecules similar to those of
carbon. Theoretical studies suggest that these clusters could form the basis for metallic nanostructured boron allotropes (e.g., nanotubes and sheets). Recently,
we have reported the synthesis of borophenes on Ag(111) under ultra-high vacuum [Science 350, 15131516 (2015)]. Atomic-scale scanning tunneling microscopy
shows the growth of two distinct phases, both of which exhibit anisotropic, chain-like structures. We confirm the atomically thin character of these sheets
through multiple, orthogonal techniques. Furthermore, in situ scanning tunneling spectroscopy of the borophene sheets shows metallic characteristics consistent
with theoretical predictions, in contrast to semiconducting bulk boron. The structure and electronic properties of borophenes are further studied at cryogenic
temperatures (2.5 K). We observe no evidence for a significant structural phase change, but tunneling spectra show features suggestive of an electronic phase
change. Several possible explanations for these spectral features will be discussed.
2:54PM C30.00003 Borophene synthesis on Au(111) , NATHAN GUISINGER, Argonne National Laboratory, BRIAN
KIRALY, Radboud University, ZHUHUA ZHANG, Rice University, ANDREW MANNIX, MARK C. HERSAM, Northwestern University, BORIS I. YAKOBSON,
Rice University The recent experimental discovery of borophene, the metallic 2-dimensional allotrope of boron, has sparked tremendous interest in further
exploration of this unique material. The initial synthesis of borophene was accomplished on Ag substrates and serves as a quintessential example of predictive
modeling to experimental realization. In this talk, we expand the phase-space of borophene synthesis to Au. Borophene synthesis was accomplished by
evaporating elemental boron onto a Au(111) substrate. The synthesized borophene retains its metallic character on Au as verified with scanning tunneling
spectroscopy. Most fascinating is the difference in growth dynamics on the Au(111) substrate where the reconstructed surface presents a unique energy landscape
for borophene nucleation and growth. We find that the initial low-coverage growth of borophene modifies the herringbone reconstruction into a trigonal
network, where the 2D boron islands are uniformly templated across the surface. Increasing coverage results in the increasing size of the templated borophene
islands until they coalesce into larger sheets. The observed growth dynamics are supported by the computational modeling of boron nucleation on Au.
3:06PM C30.00004 IV-VI monochalcogenide SnSe nanostructures: synthesis, doping and ther-
moelectric properties1 , SHUHAO LIU, Case Western Reserve University, NAIKUN SUN, Shenyang Ligong University, SUKRIT SUCHARITAKUL,
Case Western Reserve University, MEI LIU, Shandong Normal University, XUAN GAO, Case Western Reserve University Recently IV-VI monochalcogenide
SnSe or SnS has been proposed as a promising two-dimensional (2D) material for valleytronics and thermoelectrics. Despite much theoretical interest and many
experimental reports on the thermoelectric characterizations of SnSe single crystal, experimental studies on SnSe in the nanostructured form are still limited. We
report the synthesis of SnSe nanoflakes and thin films with chemical vapor deposition (CVD) and their thermoelectric properties. As grown SnSe nanostructures
are found to be intrinsically p-type and different types of dopants (In, Pb and Ag) were explored to control the carrier density. We will present the electrical
transport property of SnSe nanoflake field effect transistor devices and the effects of doping on the electrical conductivity, Seebeck coefficient, power factor and
anisotropy in SnSe films. By doping, the power factor of SnSe films can be improved by at least one order of magnitude compared to the intrinsic as grown
materials. Our work provides an initial step in the pursuit of IV-VI monochalcogenides as novel 2D semiconductors for electronics and thermoelectrics.
1 The authors acknowledge NSF grant DMR-1151534 for financial support.
3:18PM C30.00005 Surface atomic structure characterization of SnSe and black phosphorus
using selected area uLEED-IV via LEEM , ZHONGWEI DAI, MAXWELL GRADY, JIEXIANG YU, JIADONG ZANG, KARSTEN
POHL, University of New Hampshire, WENCAN JIN, YOUNG DUCK KIM, JAMES HONE, JERRY DADAP, RICHARD OSGOOD, Columbia University, JERZY
SADOWSKI, Center for Functional Nanomaterials, Brookhaven National Laboratory, SURESH VISHWANATH, HUILI XING, Cornell University Selected
area diffraction intensity-voltage (LEED-IV ) analysis via low energy electron microscopy (LEEM) has the combined functionality of atomic surface structure
determination and m area selectivity, making it ideal for structural investigations of 2-D materials. SnSe thin films have been predicted and observed to be
topological crystalline insulators. Previous studies suggested that SnSe has a preferred Se-terminated surface configuration. Using LEED-IV, we determined
that SnSe has, on the contrary, a stable Sn termination. This surface is stabilized through an oscillatory interlayer relaxation, which agrees with previous DFT
predictions. Black phosphorus (BP) has an intrinsic layer-dependent bandgap ranging from 0.3 eV to 2 eV. Previous STM and DFT studies suggested BP
surfaces have a buckling of 0.02 A to 0.06 A. We experimentally determined that the surface buckling of BP to be near 0.2 A. We further propose, using DFT
calculations, that this large surface buckling is induced by the presence of surface defects. The influence of this surface buckling on the electronic structures of
BP is under investigation.
3:30PM C30.00006 STM study on the surface structures and defects of SnSe1 , JUNGDAE KIM,
GANBAT DUVJIR, TRINH THI LY, Univ of Ulsan, TAEWON MIN, Pusan National Univ, TAEHOON KIM, SANG HWA KIM, ANH-TUAN DUONG, S. H.
RHIM, SUNGLAE CHO, Univ of Ulsan, JAEKWANG LEE, Pusan National Univ Tin selenide (SnSe) is a IV-VI semiconductor with a band gap of 1.0 eV, and
also one of layered chalcogenide materials (LCMs) where each layer is coupled by weak van der Waals interactions. SnSe has been widely studied due to its many
potential applications that take advantage of its excellent thermoelectric, photovoltaic, and optoelectronic properties. However, experimental investigations into
the microscopic structure of SnSe remain largely unexplored. The atomic and electronic structures of SnSe surfaces are studied by a home-built low temperature
scanning tunneling microscope (STM). The cleaved surface of SnSe is comprised of covalently bonded Se and Sn atoms in zigzag patterns. However, rectangular
periodicity was observed in the atomic images of SnSe surfaces for filled and empty state probing. Detailed atomic structures are analyzed by density functional
theory (DFT) calculations, indicating that the bright extrusions of both filled and empty state images are mostly located at the positions of Sn atoms. We also
report the origin of p-type behavior in SnSe by investigating three dominant intrinsic defects (Sn, Se, and Se-Sn-Se vacancies) using STM and DFT calculations.
1 Thiswork was supported by the National Research Foundation of Korea (NRF-2015R1D1A1A01057271, NRF-2009-0093818, and NRF-
2014R1A4A1071686)
3:42PM C30.00007 Defects in Monolayer Titanium Carbide (Ti3 C2 Tx ) MXene , XIAHAN SANG, YU
XIE, MING-WEI LIN, Oak Ridge National Lab, MOHAMED ALHABEB, KATHERINE VAN AKEN, YURY GOGOTSI, Drexel University, PAUL KENT, KAI
XIAO, RAYMOND UNOCIC, Oak Ridge National Lab Mxene materials, transition metal carbides or nitrides, have recently gained interest as a developing
class of 2D materials with applications geared towards energy storage, catalysis, and electronic devices. To better understand the physiochemical and electronic
properties, detailed atomic resolution structural analysis of monolayer MXene was investigated using a combination of aberration-corrected scanning transmission
electron microscopy, electron energy loss spectroscopy, and density functional theory (DFT). Large area Ti3 C2 Tx MXene flakes, were synthesized and the type
and concentration of atomic scaled defects were analyzed. Ti vacancies and Ti vacancy clusters were found to be the most prevalent defects. The edge defects,
although not intrinsic to the single-layer flakes, can be created using beam irradiation. The formation energy and electronic structure of point defects and edge
defects have been calculated using DFT. The influence of the defects on the conductivity is also studied using DFT. Our results thus shed light on the future
nano-electronic application using 2D metallic MXene single layers.
3:54PM C30.00008 Atomically-Precise Layer Controlled Synthesis and Characterization of cm-

Scale Hexagonal Boron Nitride.1 , W.-H. LIN, Caltech, V.W. BRAR, University of Wisconsin-Madison, D. JARIWALA, M.C. SHERROTT,
Caltech, W.-S. TSENG, C.-I WU, National Taiwan University, N.-C. YEH, H.A. ATWATER, Caltech Hexagonal boron nitride is the most promising two-
dimensional insulator for device applications because of its large band gap and low density of charged impurities in addition to being isostructural and isoelectronic
with graphene. Here we report the synthesis of h-BN films over cm2 area on Cu foils via chemical vapor deposition, with layer control from 1 to 20 layers. We
have characterized these large-area h-BN films at both atomic and macroscopic scales. Raman and infrared spectroscopy indicate the presence of B-N bonds
and reveal a linear dependence of thickness with growth time. X-ray photoelectron spectroscopy provides the film stoichiometry, showing the B/N atom ratio
to be 1 for all thicknesses. Atomically resolved STM images of monolayer h-BN films on graphene and Au substrates display both the atomic h-BN honeycomb
lattice and a Moire superlattice between h-BN and graphene. Electrical current transport in Au/h-BN/Au heterostructures indicates that these h-BN films
behave like excellent tunnel barriers and also possess a high value of the hard-breakdown field strength. Our large-area h-BN films are therefore structurally,
chemically and electronically uniform over cm2 areas.
1 Department of Energy DE-FG02- 07ER46405 and DE-SC0001293

4:06PM C30.00009 Role of defects in the adsorption of small molecules on single-layer hexag-
onal boron nitride1 , TAO JIANG, TAKAT B. RAWAL, DUY LE, TALAT S. RAHMAN, Universtiy of Central Florida In this work, we have
investigated the adsorption of small molecules (CO, CO2 , H2 ) on single-layer hexagonal boron nitride (h-BN) with point defects employing ab initio density
functional theory (DFT) with incorporation of non-local van der Waals functional. We find that N vacancy (VN ) and N substituted by B (BN ) facilitate the
adsorption of CO and CO2 molecules on h-BN. CO molecularly chemisorbs on h-BN with these defects with adsorption energy of -1.01 eV and -2.56 eV,
whereas CO2 molecularly chemisorbs with adsorption energy of -1.66 eV and -0.094 eV. In contrast H2 does not chemisorb on these defects. We will analyze
the geometric and electronic structure of these systems to establish the rationale for the differences in behavior for these adsorbates. We will also present results
of the phonon dispersion of the systems, and discuss the vibrational modes of those adsorbed molecules. These results provide atomistic understanding of the
physical processes involved in, occurring at the reaction sites, the conversion of synthetic gases into higher alcohols as observed in recent experiments [1]. [1]
R. Blair, and L. Tetrad, private communication (2016)
1 Work supported in part by NSF grant CHE-1465105
4:18PM C30.00010 Optical Characterization of Few-Layer Ferromagnetic Insulator

Chromium(III) Iodide Crystals1 , DAHLIA KLEIN, EFRN NAVARRO-MORATALLA, Massachusetts Institute of Technology, KYLE
SEYLER, University of Washington, DANIEL LARSON, EFTHIMIOS KAXIRAS, Harvard University, XIAODONG XU, University of Washington, PABLO
JARILLO-HERRERO, Massachusetts Institute of Technology Van der Waals heterostructures of layered 2D materials have been widely explored for the
combination of conductors, semiconductors, and insulators. However, there has been little development of magnetic 2D crystalline layers, which could lead
to interesting new physical states when coupled with other atomically thin materials. Thus, we have expanded this field through the study of an insulating
ferromagnetic layered material: chromium(III) iodide. We have optimized the growth and characterized the crystal structure of the bulk crystals. Moreover,
we have successfully exfoliated few-layer flakes down to the monolayer. In light of their sensitivity to ambient moisture, we have also developed the necessary
techniques to assure the integrity of the flakes during their manipulation. The characterization via optical contrast data and Raman spectroscopy as a function
of flake thickness allows for the reliable identification of few-layer samples. In particular, we have constructed models based on Fresnels laws to quantify the
number of layers of exfoliated flakes from their optical contrast values.
1 NSF Graduate Research Fellowship: NSF Grant No. 1122374; Center for Integrated Quantum Materials: NSF Grant No. DMR-1231319
4:30PM C30.00011 Exciton Dynamics of 2D Hybrid Perovskite Nanocrystal1 , RUI GUO, Department of
Physics, Florida International University, ZHUAN ZHU, Department of Electrical and Computer Engineering, University of Houston, ABDELAZIZ BOULESBAA,
Oak Ridge National Laboratory, SWAMINATHAN VENKATESAN, Department of Electrical and Computer Engineering, University of Houston, KAI XIAO, Oak
Ridge National Laboratory, JIMING BAO, YAN YAO, Department of Electrical and Computer Engineering, University of Houston, WENZHI LI, Department
of Physics, Florida International University Organic-inorganic hybrid perovskites have emerged as promising materials for applications in photovoltaic and
optoelectronic devices. Among the perovskites, two dimensional (2D) perovskites are of great interests due to their remarkable optical and electrical properties as
well as the flexibility of material selection for the organic and inorganic moieties. In this study, we demonstrate the solution-phase growth of large square-shaped
single-crystalline 2D hybrid perovskites of (C6 H5 C2 H4 N H3 )2 P bBr4 with a few unit cells thickness. Compared to the bulk crystal, a band gap shift and
new photoluminescence (PL) peak are observed from the hybrid perovskite sheets. Color of the 2D crystals can be tuned by adjusting the sheet thickness.
Pump-probe spectroscopy is used to investigate the exciton dynamics and exhibits a biexponential decay with an amplitude-weighted lifetime of 16.7 ps. Such
high-quality (C6 H5 C2 H4 N H3 )2 P bBr4 sheets are expected to have high PL quantum efficiency which can be adopted for light-emitting devices.
1 National Science Foundation (Grant No. CMMI-1334417 and DMR-1506640)
4:42PM C30.00012 Solution manufacturing of 2D piezoelectric semiconductors for smart wear-

able devices , YIXIU WANG, GANG QIU, PEIDE YE, WENZHUO WU, Purdue Univ Due to two-dimensional (2D) nanomaterials, such as graphene
and transition metal dichalcogenide (TMD) nanosheets, with single- or few-layer thickness have shown some extraordinary properties in contrast to their bulk
counter parts. For example, some of the 2D nanomaterials exhibit layer-dependent bandgap. Besides, the high flexibility, ultrahigh surface area and good
mechanical strength make them promising for electronics/optoelectronics and sensors. Here, we report a low-temperature, solution-based method to produce a
new class of 2D piezoelectric semiconductors with controlled thickness and lateral dimensions at large scale. Such material shows non-centrosymmetric crystal
structure, which enable us to not only explore its basic piezoelectric and semiconductor properties but also its application in wearable devices.
4:54PM C30.00013 Atomistic Control of the Dynamical Electronic Properties of 2D Materials

and Beyond1 , ELTON SANTOS, School of Mathematics and Physics, BT7 1NN, School of Chemistry and Chemical Engineering, BT9 5AL, Queens
University Belfast, United Kingdom Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides and recently found 2D-perovskites,
have attracted intense interest for their fascinating electronic properties, and exhibit strikingly different optoelectronic and mechanical features from their 3D-bulk
counterparts. They are promising for a wide range of applications, including flexible, mechanically strong electronics such as transistors, memories, logic circuits,
light emitters and photodetectors. In this presentation I will discuss different alternatives ranging from electric fields, strain, Ar-plasma treatment, to synthesis
processes, to precisely control intrinsic material properties. I will describe several case studies where the synergy between in-silico predictions and experiments
has driven smart devices with novel set of functional chemical and physical properties. Moreover, I will discuss some challenges at the forefront of 2D-perovskite
materials as the few-layer limit is reached and new device-platforms for energy conversion applications.
1 We acknowledge UKCP consortium (EPSRC grant ref EP/K013564/1), Xsede network (NSF grants number TG-DMR120049 and TG-DMR150017),
Sustainable Energy PRP (Queens University Belfast), and Queens Fellow Award (grant number M8407MPH).

Session C31 DMP: Carbon Nanotubes and Related Materials: Physical and Chemical Propertes
II 294 - Ming Zheng, NIST
2:30PM C31.00001 TBD - Carbon Nanotubes and Related Materials. , HUI-MING CHENG, Chinese Academy
of Sciences No abstract available.
3:06PM C31.00002 Temperature-Induced Density Control of CVD Grown Horizontally
Aligned Single-Walled Carbon Nanotubes , JUN WEI LAM, Cornell University, BRYCE KOBRIN, University of California, Berkeley,
ALEJANDRO CORTESE, Cornell University, JOSHUA ALDEN, Georgia Institute of Technology, JONATHAN ALDEN, PAUL MCEUEN, Cornell University
We report an exponential dependence of the density of CVD-grown horizontally aligned single-walled carbon nanotube (SWNT) on the growth temperature.
The SWNT arrays, which are grown on ST-cut quartz with Fe catalysts patterned 100 m apart, have a density of 1/ m at 885o C and demonstrate a density
drop of one decade per 28oC thereafter. This enables a way to make parallelizable arrays of individual SWNT devices. In line with previous studies, We also
nd the SWNT diameter to increase with temperature, from 0.8 nm at 850oC to 1.8 nm at 920oC. Furthermore, we demonstrate that the SWNT diameter is
correlated with the catalyst particle size, which increases with temperature.
3:18PM C31.00003 Ballistic and resonant negative photocurrents in single carbon nanotubes1
, CHRISTOPH KARNETZKY, LUKAS SPONFELDNER, MAX ENGL, ALEXANDER W. HOLLEITNER, Walter Schottky Institute and Physics Department,
Technical University of Munich, Am Coulombwall 4a, 85748 Garching, Germany. We present ultrafast photocurrent experiments on semiconducting, single-
walled carbon nanotubes under a resonant optical excitation of their subbands. We demonstrate that a ballistic transport of the photogenerated charge carriers
can be achieved. Moreover, thermionic emission processes to the contacts dominate the photocurrent. In contrast, the charge current without laser excitation
is well described by a Fowler-Nordheim tunneling. The time-averaged photocurrent changes polarity as soon as sufficient charge carriers are injected from the
contacts, which can be explained by an effective population inversion in the optically pumped subbands.
1 We acknowledge the ERC via the project NanoREAL.
3:30PM C31.00004 Near-field optical study of Luttinger liquid plasmons in single walled carbon
nanotubes. , SHENG WANG, Univ of California - Berkeley, ZHIWEN SHI, Shanghai Jiao Tong University, LILI JIANG, FENG WANG, Univ of California
- Berkeley, CHONGWU ZHOU COLLABORATION Quantum-confined electrons in one dimension (1D) behave as Luttinger liquid, which features charge spin
separation and other intriguing properties starkly different from Fermi liquid. Single walled carbon nanotubes (SWNTs), with their extraordinary one-dimensional
quantum confinement, provide the ideal platform to explore such Luttinger-liquid plasmons. We continued our efforts on using near-field optical microscopy
to probe the Luttinger liquid plasmons in SWNTs. Our systematic study on plasmons in SWNTs provides more fundamental insight into the Luttinger liquid
physics in 1D carbon nanotubes. This understanding is not only of fundamental interests, but is also important for nanophotonic and nanoplasmonic applications
based on carbon nanotubes.
3:42PM C31.00005 Inversion of light polarization for absorption in doped carbon nanotubes
, KEN-ICHI SASAKI, NTT Basic Research Laboratories A carbon nanotube (CNT) exhibits absorption peaks of light with linear polarization parallel to
the tubes axis, but not for the polarization perpendicular to it. We proposed that in a previous paper[1] the polarization dependence changes with charge
doping; when a CNT is heavily doped, many of the absorption peaks of parallel polarized light disappear due to the Pauli exclusion principle, and this causes
an absorption peak of a perpendicularly polarized light to appear in the near-infrared region, which accounts for experimental results. However, because this
theoretical conclusion was derived using the Drude model for the dynamical conductivity which takes into account intraband electron-hole pairs only, we could
not get quantitative estimation regarding doping and chirality dependencies of the absorption spectrum. In this presentation we elucidate these dependencies
using Kubo formula that includes both intra and interband electron-hole pairs. Some interesting interplay between them is found and sizable chirality dependence
is observed. [1] K. Sasaki et al., Applied Physics Letters 108, 163109 (2016).
3:54PM C31.00006 Anomalous depolarization effect in metallic nanotubes1 , LEI SHAN, EUGENE
MISHCHENKO, Department of Physics and Astronomy, University of Utah Optical absorption in metallic nanotubes for the transitions between gapless and
gapped subbands requires a transverse polarization of the external field. Accordingly, the magnitude of the absorption is determined by the depolarization effect
which stems from the redistribution of conduction electrons around the circumference of the nanotube. Crudely, the electric field inside the nanotube might
be determined by approximating the nanotube as a solid cylinder with some effective dielectric permittivity. We demonstrate that this intuitive picture does
not adequately describe optical absorption: the depolarization effect is determined by many-body correlations within the gapless subbands, which dramatically
modifies the spectral dependence near the absorption threshold.
1 This work was supported by the Department of Energy, Office of Basic Energy Sciences, Grant No. DE- FG02- 06ER46313.
4:06PM C31.00007 Simulations of resonant Raman response in bundles of semiconductor car-

bon nanotubes , OLEKSIY ROSLYAK, Fordham University, STEPHEN DOORN, ERIK HAROZ, JUAN DUQUE, JARED CROCHET, HAGEN TELG,
Los Alamos National Laboratory, ANGELA HIGHT WALKER, JEFFREY SIMPSON, National Institute of Standards and Technology, ANDREI PIRYATINSKI,
Los Alamos National Laboratory This work is motivated by experimental study of resonant Raman response associated with E22 exciton state coupled
to G+ -mode vibrational mode in bundles of (6,5) semiconductor carbon nanotubes. In order to provide an insight into experimental data, we model Raman
excitation spectra using our modified discrete dipole approximation (DDA) method. The calculations account for the exciton states polarized along and across
the nanotube axis that are characterized by a small energy splitting. Strong polarization of the nanotubes forming the bundle results in the exciton state mixing
whose spectroscopic signatures such as peaks positions, line widths, and depolarization ratio are calculated and compared to the experiment. Furthermore, the
effects of the energy and structural disorder, as well as structural defects within the bundle are also examined and compared with the experimental data.
4:18PM C31.00008 Resonance Raman Spectroscopy of Chirality Enriched Semiconducting

Carbon Nanotubes , A. R. HIGHT WALKER, Y. PIAO, NIST, J. R. SIMPSON, TU and NIST, M. LINDSAY, J. K. STREIT, G. AO, M. ZHENG,
J. A. FAGAN, NIST Relative intensities of resonant Raman RBM and G modes of 11 chirality-enriched SWCNT species were established under second-order
excitation. Results demonstrate an under-recognized complexity in evaluation of Raman spectra for assignment of (n,m) population distributions. Strong
chiral angle and mod dependencies affect the intensity ratio of RBM/G modes and can result in misleading interpretations. We report 5 new (n,m) values for
chirality-dependent G+ and G Raman peak positions and intensity ratios, extending the available data to cover smaller diameters down to (5,4). The Raman
spectral library sufficiently decouples G peaks from multiple species and enables fundamental characterization in mixed chirality samples. Our results on dispersive
properties of the D modes will also be discussed. Probing defects is crucial to evaluate SWCNT quality and to understand the photophysics behind defect-induced
optoelectronic features. Using high-quality, chirality-enriched semiconducting SWCNTs and tunable lasers, our results show a non-dispersive D band throughout
the resonant window within the same (n,m). Our results were validated by multiple (n,m) samples and intentional covalent surface functionalization generating
D peaks with increased intensity, which remain non-dispersive.
4:30PM C31.00009 Investigating fluorescent single-walled carbon nanotube quantum defects
using Single Particle Fluorescent Microscope , SHAGHAYEGH AGAH, Rice University, MIJIN KIM, University of Maryland,
ROBBY HEADRICK, Rice University, YUHUANG WANG, University of Maryland, ANATOLY B. KOLOMEISKY, MATTEO PASQUALI, Rice University It
has been shown previously that functionalizing carbon nanotubes under controlled procedure strengthens their photoluminescence (PL) properties significantly
due to the formation of defect states. However, the effect of this functionalization on the molecular level has not been shown yet. In this work, we skip the
ensemble averaging method and probe individual SWCNT PL characteristic alteration due to presence of one to few fluorescent defects to understand physics
behind this phenomenon better. Long SWCNTs are functionalized covalently with 4-nitrobenzenediazonium tetrafluoroborate to form different densities of defect
quantum states, and increase their photon-conversion efficiency. Near-infrared fluorescence microscopy between 950 and 1600 nm, and emission spectroscopy
between 800-1600 are used to image and characterize the brightened individuated SWCNTs that are excited by a diode laser. We show that the effect of
new quantum states on emission properties of the individual SWCNTs depends on the chirality of the tube and its defect density. Also, the efficiency of
functionalization in different concentration of nitrobenzenediazonium tetrafluoroborate is reported.
4:42PM C31.00010 Photoluminescence from oxygen-doped single-walled carbon nanotubes

modified by dielectric metasurfaces , XUEDAN MA, Argonne National Laboratory, STEPHEN DOORN, HAN HTOON, Los Alamos
National Laboratory, IGAL BRENER, Sandia National Laboratories Oxygen dopants in single-walled carbon nanotubes (SWCNTs) have recently been
discovered as a novel single photon source enabling single photon generation up to room temperature in the telecom wavelength range.[1] While they are
promising for quantum information processing, it is fundamentally important to be able to manipulate their photoluminescence (PL) properties. All-dielectric
metasurfaces made from arrays of high index nanoparticles have emerged as an attractive alternative to plasmonic metasurfaces due to their support of both
electric and magnetic modes.[2] Their low intrinsic losses at optical frequencies compared to that of plasmonic nanostructures provide a novel setting for
tailoring emission from quantum emitters. We couple PL from single oxygen dopants in SWCNTs to the magnetic mode of silicon metasurfaces. Aside from
the observation of a PL enhancement due to the Purcell effect, more interestingly, we find that the presence of the silicon metasurfaces significantly modifies
the PL polarization of the dopants, which we attribute to near-field polarization modification caused by the silicon metasurfaces. Our finding presents dielectric
metasurfaces as potential building blocks of photonic circuits for controlling PL intensity and polarization of single photon sources. 1. X. Ma et al. Nat.
Nanotechnol. 2015, 10, 671-675. 2. I. Staude et al. ACS Nano 2013, 7, 7824-7832.
4:54PM C31.00011 Spectral tuning of optical coupling between air-mode nanobeam cavities
and individual carbon nanotubes1 , HIDENORI MACHIYA, TAKUSHI UDA, AKIHIRO ISHII, The University of Tokyo and RIKEN,
YUICHIRO K. KATO, RIKEN Air-mode nanobeam cavities allow for high efficiency coupling to air-suspended carbon nanotubes due to their unique mode
profile that has large electric fields in air2 . Here we utilize heating-induced energy shift of carbon nanotube emission3 to investigate the cavity quantum
electrodynamics effects. In particular, we use laser-induced heating which causes a large blue-shift of the nanotube photoluminescence as the excitation power
is increased. Combined with a slight red-shift of the cavity mode at high powers, detuning of nanotube emission from the cavity can be controlled. We estimate
the spontaneous emission coupling factor at different spectral overlaps and find an increase of factor at small detunings, which is consistent with Purcell
enhancement of nanotube emission.
1 Work supported by JSPS (KAKENHI JP26610080, JP16K13613), Asahi Glass Foundation, Canon Foundation, and MEXT (Photon Frontier Network
Program, Nanotechnology Platform).
2 R. Miura, S. Imamura, R. Ohta, A. Ishii, X. Liu, T. Shimada, S. Iwamoto, Y. Arakawa, and Y. K. Kato, Nature Commun. 5, 5580 (2014).
3 P. Finnie, Y. Homma, and J. Lefebvre, Phys. Rev. Lett. 94, 247401 (2005).
5:06PM C31.00012 Doping and Electronic Properties of Boron-Nitride Nanotubes1 , SUSUMU

SAITO, YOSHITAKA FUJIMOTO, Tokyo Instiute of Technology We study the electronic structure of boron-nitride (BN) nanotubes in the framework of the
density-functional theory. The generalized Bloch theorem for one-dimensional helical-symmetry systems is used for chiral nanotubes. It is shown that, in the
case of thin nanotubes, the width of the fundamental gap depends on not only the diameter but also the chiral angle of nanotubes. We next study the electronic
properties of substitutionally C-doped BN Nanotubes. In the case of the C-doped flat BN sheet, the impurity-induced states have been found to be rather deep
[1]. Interestingly, in the case of BN nantoubes the ionization energy of the donor state is found to depend on the diameter, showing that the importance of the
curvature for the electronic transport properties of sp2 BN nanostructured materials. We also discuss the multiply C doped BN nanotubes with C at both B
and N sites. The system shows a rich variety of electronic properties depending not only the geometry of BN nanotubes but also the relative positions of the
doped sites. [1] Y. Fujimoto and S. Saito, Phys. Rev. B 93 (2016) 045402.
1 Supported
by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI
Grant Numbers JP26390062 and JP25107005.
5:18PM C31.00013 Characterization and Mechanism Studies of Carbon incorporation into Al

alloys1 , XIAOXIAO GE, CHRISTOPHER KLINGSHIRN, MANFRED WUTTIG, KAREN GASKELL, PETER ZAVALIJ, LOURDES-SALAMANCA RIBA,
Univ of Maryland-College Park, BALU BALACHANDRANAN, Argonne National Laboratory, ARGONNE NATIONAL LABORATORY COLLABORATION,
UNIVERSITY OF MARYLAND-COLLEGE PARK COLLABORATION The incorporation of C nanostructures into Al alloys, such as Al 6061 and Al 1350,
has the potential to further improve the mechanical, electrical and anti-corrosion properties of these alloys. We report on an electrocharging-assisted method to
incorporate up to 10.0 wt.% C into the crystal structure of Al alloys to form a new material Al Covetics. In this method, a DC current is applied to molten
Al metal containing activated C particles. The current facilitates ionization of the C atoms followed by polymerization of the C structures and formation of
graphitic chains and ribbons along preferred directions of the Al lattice. Raman mapping results indicate uniform C distribution over the surface in the Covetics.
XPS carbon peak decompositions show sp2 and sp3 bonding from C structures and carbide bonding from Al-C bonds. TEM EELS spectra present a sharp C-K
edge at 284eV, which further confirms the presence of sp2 bonding in Covetics. The possible mechanism of Covetics conversion is similar to electromigration
in a plasma. The current attracts charged Al and C atoms and the reaction takes place. The dependence of the mechanical, electrical and structural properties
of Al covetics on carbon content from 3 to 10 wt. % will be presented.
1 Supported by ANL grant 6F-32302 and ONR grant N000141410042.

Session C32 DMP: 2D Atomic Layer Hetero-devices 295 - Yu Ye, Peiking University
2:30PM C32.00001 TBD - Devices from 2D Materials: Function, Fabrication and Characteri-
zation , IGOR AHARONOVICH, University of Technology Sydney No abstract available.
3:06PM C32.00002 Interlayer electron-hole pair multiplication by hot carriers in atomic layer
semiconductor heterostructures1 , FATEMEH BARATI, MAX GROSSNICKLE, SHANSHAN SU, ROGER LAKE, VIVEK AJI, NATHANIEL
GABOR, Univ of California - Riverside Two-dimensional heterostructures composed of atomically thin transition metal dichalcogenides provide the opportunity
to design novel devices for the study of electron-hole pair multiplication. We report on highly efficient multiplication of interlayer electron-hole pairs at the
interface of a tungsten diselenide / molybdenum diselenide heterostructure. Electronic transport measurements of the interlayer current-voltage characteristics
indicate that layer-indirect electron-hole pairs are generated by hot electron impact excitation. Our findings, which demonstrate an efficient energy relaxation
pathway that competes with electron thermalization losses, make 2D semiconductor heterostructures viable for a new class of hot-carrier energy harvesting
devices that exploit layer-indirect electron-hole excitations.
1 SHINES, an Energy Frontier Research Center funded by the U.S. Department of Energy, Air Force Office of Scientific Research
Ab-initio study of heterostructures of vertically stacked and rotationally aligned incommensurate 2D-films by Gianina
Buda et al.
If any of the two talks get re assigned to a new section, I respectfully request that they get assigned together in the same
3:18PM C32.00003 2D H
structurally and chemicall
University, FANGZE LIU, Los Alamos Nati
LIANG, ARUN BANSIL, SWASTIK KAR, N
stacks of chemically, structurally, and electr
lattice mismatch. We have successfully grow
n unit lengths of one lattice approximately
MoS2, forming the larger HC unit cell. The
in properties are in sharp contrast with thos
We will present a range of novel, tunable a
band gap, tunable and reversible photolum
with theoretical results.
1 Funding Support: NSF ECCS 1351424
order (my talk first, followed by their talk).
3:30PM C32.00004 Tunneling in BP-MoS2 heterostructure1 , XIAOCHI LIU, DESHUN QU, CHANGSIK KIM, FAISAL
AHMED, WON JONG YOO, Sungkyunkwan Univ Tunnel field effect transistor (TFET) is considered to be a leading option for achieving SS <60 mV/dec.
In this work, black phosphorus (BP) and molybdenum disulfide (MoS2 ) heterojunction devices are fabricated. We find that thin BP flake and MoS2 form normal
p-n junctions, tunneling phenomena can be observed when BP thickness increases to certain level. PEO:CsClO4 is applied on the surface of the device together
with a side gate electrode patterned together with source and drain electrodes. The Fermi level of MoS2 on top of BP layer can be modulated by the side gating,
and this enables to vary the MoS2 -BP tunnel diode property from off-state to on-state. Since tunneling is the working mechanism of MoS2 -BP junction, and
PEO:CsClO4 possesses ultra high dielectric constant and small equivalent oxide thickness (EOT), a low SS of 55 mV/dec is obtained from MoS2 -BP TFET.
3:42PM C32.00005 Electronic structure and charge injection across transition metal dichalco-
genide heterojunctions: theory and experiment.1 , ZHIXIAN ZHOU, HSUN-JEN CHUANG, Wayne State University, JIE GUAN,
DAVID TOMANEK, Michigan State University We combine ab initio density functional electronic structure calculations for an NbSe2 /WSe2 bilayer with
quantum transport measurements of the corresponding heterojunction between a few-layer WSe2 semiconductor and a metallic NbSe2 layer. Our theoretical
results suggest that, besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2 . Since
the two transition metal dichalcogenides are structurally similar and display only a small lattice mismatch, their heterojunction can efficiently transfer charge
across the interface. These findings are supported by transport measurements for WSe2 field-effect transistors with NbSe2 contacts, which exhibit nearly ohmic
behavior and phonon-limited mobility in the hole channel, indicating that the contacts to WSe2 are highly transparent.
1 Supportedby the NSF/AFOSR EFRI 2-DARE grant number #EFMA-1433459, the NSF grant number #DMR-1308436, and the WSU Presidential
Research Enhancement Award.
3:54PM C32.00006 Improving device quality in graphene heterostructures , SCOTT DIETRICH, JESSE
BALGLEY, CORY DEAN, Columbia University Physics Department Improving the quality of van der Waals heterostructures remains an important issue for
the fabrication of novel electronic devices and the study of the interesting physics. In particular, heterostructures based on graphene have been shown to exhibit
ballistic behavior at length scales of tens of microns yet observation of many fractional Quantum Hall states has been less clear than expected. To elucidate
this issue, we characterize disorder in various graphene devices through analysis of low-field Shubnikov-de Haas oscillations. Our results demonstrate that the
quantum lifetime is improved by an order of magnitude through the encapsulation of graphene by hexagonal boron nitride. Comparison with the mean scattering
lifetime measured at zero magnetic field gives some clues about the origin of the remnant disorder in these devices. Implications and prospects for future device
improvements will be discussed.
4:06PM C32.00007 Vertical transport in graphene/h-BN/graphene structures: multiple neg-

ative differential conductance regions and phonon assisted tunneling , BRUNO AMORIM, Inst Superior Tecnico
(IST), RICARDO RIBEIRO, NUNO PERES, Center of Physics and Department of Physics, Universidade do Minho Van der Waals (vdW) structures - formed
by stacking different layers of two-dimensional crystals, which are held together via interlayer vdW interactions - have emerged in recent years as a route to
create systems with tailored properties. Among the many possibilities, graphene/hexagonal boron nitride (h-BN)/graphene structures have received considerable
attention, having been shown to operate as transistors and to display negative differential conductance. In this work, we study in detail the effect of the
rotational alignment between the h-BN spacer and the graphene layers in the vertical current of a graphene/h-BN/graphene device. We show that for small
rotation angles, the transference of momentum by the h-BN crystal lattice to the tunneling electrons leads to multiple peaks in the I-V curve of the device,
with associated multiple negative differential conductance regions. We also study the effect of scattering by phonons in the vertical current and see how the
spontaneous emission of optical phonons opens up new inelastic tunneling channels, which give origin to sharp peaks in the second derivative of the current
with respect to the bias.
4:18PM C32.00008 Dual-Gated MoTe2 /MoS2 van der Waals Heterojunction p-n Diode1 , AM-
RITESH RAI, HEMA C. P. MOVVA, SANGWOO KANG, STEFANO LARENTIS, ANUPAM ROY, EMANUEL TUTUC, SANJAY K. BANERJEE, Univ of
Texas, Austin 2D materials are promising for future electronic and optoelectronic applications. In this regard, it is important to realize p-n diodes, the most
fundamental building block of all modern semiconductor devices, based on these 2D materials. While it is challenging to achieve homojunction diodes in 2D
semiconductors due to lack of reliable selective doping techniques, it is relatively easier to achieve diode-like behavior in van der Waals (vdW) heterostructures
comprising different 2D semiconductors. Here, we demonstrate dual-gated vdW heterojunction p-n diodes based on p-type MoTe2 and n-type MoS2 , with hBN
as the top and bottom gate dielectric. The heterostructure stack is assembled using a polymer-based dry-transfer technique. Pt contact is used for hole
injection in MoTe2 , whereas Ag is used for electron injection in MoS2 . The dual-gates allow for independent electrostatic tuning of the carriers in MoTe2 and
MoS2 . Room temperature interlayer current-voltage characteristics reveal a strong gate-tunable rectification behavior. At low temperatures, the diode turn-on
voltage increases, whereas the reverse saturation current decreases, in accordance with conventional p-n diode behavior.
1 Dual-Gated MoTe2/MoS2 van der Waals Heterojunction p-n Diode
4:30PM C32.00009 Investigation of factors that influence the quality of van der Waals het-
erostructures made by direct pick-up , RUI LYU, Univ of California - Riverside, PAN CHENG COLLABORATION, YONG WU
COLLABORATION, ADRIAN NOSEK COLLABORATION, MARC BOCKRATH COLLABORATION Two dimensional material van der Waals heterostruc-
tures, such as twisted bilayer graphene, can be assembled by the prevailing pick-up procedure.1 2 However, the size and the quality of the devices are limited
by defects such as Bubbles in the samples. We investigate sources that can impair the quality of van der Waals heterostructures using optical, atomic force
microscope, and scanning electron microscope imaging. Choices of polymer layers for picking up, schemes of stacking heterostructures, and influences of pre-
and post- furnace annealing for stack fabrication are studied. In conjunction with transport measurements, we refine the procedure for making high-quality
twisted bilayer graphene and other heterostructure devices.
1 K. Kim et al. Nano Lett. 16.3:1998 (2016)

2 Y. Cao et al. Phys. Rev. Lett. 117.11:116804(2016)
4:42PM C32.00010 2d Heterojunctions From Non-Local Manipulation of the Interactions:

Single and Two-Particle Properties , C. STEINKE, D. MOURAD, M. ROESNER, M. LORKE, G. CZYCHOLL, F. JAHNKE, C. GIES,
T. O. WEHLING, Institute for Theoretical Physics, University of Bremen, Germany Semiconductors play a major role in modern optoelectronics. Especially
heterojunctions are central building blocks of various applications, which commonly rely on interfaces of different materials. Here, we propose a novel scheme
to induce heterojunctions within a single homogeneous layer of a two dimensional (2d) material based on Coulomb-interaction effects. Therefore we make use
of the fact that in 2d semiconductors the Coulomb interaction can modify band gaps on an eV scale and can be drastically manipulated by external screening.
This allows to spatially control the band gap by structured dielectric surroundings. We provide a proof of principle by combining a real-space tight-binding
description with a many-body formalism for a model system emulating transitionmetal dichalcogenides. We find sizable spatial band-gap modulations yielding
type-II heterojunctions as needed for solar cells or quantum dots and present detailed insights into their excitation-induced two-particle properties. Utilizing the
Bethe-Salpeter equation we show that Rydberg-like higher excitonic states can be strongly tuned by the dielectric surroundings. This effect may be used for
efficient trapping of these excitonic states upon tailoring of the environment.
4:54PM C32.00011 Band gap renormalization and work function tuning in

MoSe2 /hBN/Ru(0001) heterostructures , QIANG ZHANG, YUXUAN CHEN, CHENDONG ZHANG, University of Texas at
Austin, CHI-RUEI PAN, MEI-YIN CHOU, Georgia Institute of Technology, CHANGGAN ZENG, University of Science and Technology of China, CHIH-KANG
SHIH, University of Texas at Austin The van der Waals interaction in vertical heterostructures made of two-dimensional (2D) materials relaxes the
requirement of lattice matching, therefore enabling great design flexibility to tailor novel 2D electronic systems. Here we report the successful growth of MoSe2
on single-layer hexagonal boron nitride (hBN) on the Ru(0001) substrate using molecular beam epitaxy. Using scanning tunneling microscopy and spectroscopy,
we found that the quasi-particle bandgap of MoSe2 on hBN/Ru is about 0.25 eV smaller than those on graphene or graphite substrates. We attribute this
result to the strong interaction between hBN/Ru which causes residual metallic screening from the substrate. In addition, the electronic structure and the work
function of MoSe2 are modulated electrostatically with an amplitude of about 0.13 eV. Most interestingly, this electrostatic modulation is spatially in phase
with the Moir pattern of hBN on Ru(0001) whose surface also exhibits a work function modulation of the same amplitude.
5:06PM C32.00012 Band Offsets Engineering for van der Waals Heterostructure Devices ,
DANIEL S. KODA, Instituto Tecnologico de Aeronautica, 12228-461 Sao Jose dos Campos, Brazil, FRIEDHELM BECHSTEDT, Friedrich-Schiller-Universitat,
Max-Wien-Platz 1, D-07743 Jena, Germany, MARCELO MARQUES, LARA K. TELES, Instituto Tecnologico de Aeronautica, 12228-461 Sao Jose dos Campos,
Brazil Two-dimensional crystals (2D) and their stacks in van der Waals heterostructures became prospective for novel devices and physics. To surmount
commensurability limitations within first-principles investigations, the coincidence lattice method is developed1 , enabling studies on interlayer twist2 and
quasiparticle corrections despite limited computational resources. Interesting properties are observed within stacked systems, such as structural deformation
on contact, strong orbital hybridization, and tunable band offsets by application of pressure and vertical electric fields3 . These studies could help to develop
versatile electronic and optoelectronic devices and unravel new physics within 2D interfaces.
1 D. S. Koda, F. Bechstedt, M. Marques, and L. K. Teles, J. Phys. Chem. C 120 (2016) 10895.
2 D. S. Koda, F. Bechstedt, M. Marques, and L. K. Teles, J. Electron. Mater. (2016).
3 D. S. Koda, F. Bechstedt, M. Marques, and L. K. Teles, submitted to the J. Phys. Chem. Lett. (2016).
5:18PM C32.00013 Electronic Structure Modeling for 2D Layered Material Stacks1 , SHIANG FANG,
STEPHEN CARR, EFTHIMIOS KAXIRAS, Harvard University The van der Waals heterostructures have promising electronic applications and offer access
to two-dimensional theoretical physics. It is crucial to have efficient approaches to model these heterostructures with desired properties by harnessing different
flavors of the layered materials and the twist angle in between. In our work, we construct the ab-initio tight binding models by employing Wannier transformation
of density functional theory calculation for both intra- and inter-layer couplings. Our models are further applied to the comparison with magneto-transport
experiments, incommensurate stacking crystals and the strain effects.
1 This
work was supported by the STC Center for Integrated Quantum Materials, NSF Grant No. DMR-1231319, and by ARO MURI Award No.
W911NF- 14-0247.

Session C33 DMP: Excitons in Heterostructures 296 -
2:30PM C33.00001 Exciton spectroscopy in hBN / WSe2 van der Waals heterostructures1 ,
BERNHARD URBASZEK, GANG WANG, MARCO MANCA, XAVIER MARIE, THIERRY AMAND, CNRS - Toulouse University, TAKASHI TANIGUCHI,
KENJI WATANABE, NIMS, Tsukuba, Japan, CEDRIC ROBERT, CNRS - Toulouse University We perform optical spectroscopy on monolayer (ML) WSe2
encapsulated in hexagonal boron nitride (hBN). Although ML WSe2 samples on Si/SiO2 substrates are widely studied in the literature, conclusive measurements
on the excited exciton states and fine structure (2s/2p) are still missing. In high quality hBN / ML WSe2 / hBN samples we measure for the linedwidth of the
neutral and charged exciton emission values down to 1.6 meV at T=4K, close to the homogenous limit. This allows us to perform 1 and 2-photon spectroscopy
which reveal fine details of the exciton and trion states previously masked by inhomogeneous broadening. We discuss the renormalization of the Coulomb
interaction by the change in dielectric environment as compared to ML WSe2 exfoliated directly onto SiO2. In polarization resolved measurements we spectrally
separate resonant Raman signals and valley polarization of excitons.
1 ERC Grant 306719 and ANR MoS2ValleyControl
2:42PM C33.00002 Cross-material exciton-phonon coupling in van der Waals heterostructures

, COLIN CHOW, AARON JONES, XIAODONG XU, University of Washington, Seattle, USA., HONGYI YU, WANG YAO, University of Hong Kong, Hong Kong,
China, JIAQIANG YAN, DAVID MANDRUS, Oak Ridge National Laboratory, Oak Ridge, USA., TAKASHI TANIGUCHI, KENJI WATANABE, National Institute
for Materials Science, Tsukuba, Japan. Exciton-phonon interaction plays a major role in the optical response of van der Waals (vdW) heterostructures,
which, if appropriately controlled, is a valuable tool in engineering optoelectronic devices based on 2D semiconductors. Here, we report a novel exciton-phonon
interaction at the interface between different vdW atomic layers, as well as with the substrates. By interfacing a monolayer WSe2 with atomically-thin hexagonal
boron nitride (hBN), we observe the activation of Raman silent hBN A2u mode stemming from the coupling between WSe2 exciton and hBN phonons. A
comparison between hBN-overlaid and hBN-sandwiched WSe2 samples shows that the coupling between hBN A2u phonon and WSe2 exciton is suppressed in
the latter, while that between hBN A2u , WSe2 A1 phonons and WSe2 exciton remains strong. This demonstrates that the interfacial exciton-phonon coupling
can be manipulated by symmetry reconstruction. Moreover, we observe enhanced Raman signals originating from surface mode in SiO2 , as well as Eg mode in
sapphire substrates. This highlights the ubiquity of interfacial exciton-phonon coupling in vdW heterostructures. Due to their nanoscaled geometries, they are
highly susceptible to vibrational surroundings, especially from supporting substrates, an aspect commonly overlooked.
2:54PM C33.00003 Measuring the Influence of Dielectric Environment on 2D Excitons in

Monolayer Semiconductors: Insight from High Magnetic Fields1 , ANDREAS STIER, National High Magnetic Field
Laboratory, Los Alamos National Laboratory The relatively heavy electrons and holes in monolayer semiconductors such as MoS2 form tightly-bound excitons
with large binding energies, thus motivating magneto-optical studies in high magnetic fields. Because 2D excitons in these materials necessarily lie close to a
surface, their properties are expected to be strongly influenced by the surrounding dielectric environment. However, systematic studies exploring this role are
challenging, in part because the most readily accessible exciton parameter the excitons optical transition energy is largely unaffected by the surrounding
medium. Here we show that the role of the dielectric environment can be revealed through its systematic influence on the size of the exciton, which can be
directly measured via the diamagnetic shift of the exciton transition in high magnetic fields [1,2]. Using exfoliated WSe2 monolayers affixed to single-mode
optical fibers, we tune the surrounding dielectric environment by encapsulating the monolayers with different materials, and perform polarization resolved low-
temperature magneto-absorption studies to 65 tesla. The systematic increase of the excitons size with dielectric screening, and concurrent two-fold reduction
in binding energy (also inferred from these measurements), is quantitatively compared with leading theoretical models based on the Keldysh potential. These
results demonstrate how exciton properties can be tuned in future 2D devices and van der Waals heterostructures. [1] A.V. Stier et al., Nature Comm. 7:10643
(2016). [2] A.V. Stier et al., Nano Lett. 16, 7054 (2016). 1 In collaboration with S.A. Crooker (NHMFL); J. Kono (Rice University); K.M. McCreary, B.T.
Jonker (Naval Research Lab); N.P. Wilson, G. Clark, X. Xu (University of Washington).
3:30PM C33.00004 Interfacial Charge Transfer and Recombination Dynamics in van der Waals
Heterojunctions of 2D Semiconductors1 , JUE WANG, HAIMING ZHU, ZIZHOU GONG, YOUNG DUCK KIM, MARTIN GUSTAFS-
SON, JAMES HONE, XIAOYANG ZHU, Columbia University Heterojunctions of transition metal dichalcogenides (TMDC) are being explored for optoelec-
tronics, photovoltaics and spin-valleytronics at the 2D limit. Using time-resolved microscopic transient reflectance spectroscopy, we measured the interfacial
charge transfer and recombination dynamics in two dimensional MoS2 /WSe2 heterojunctions as a function of interlayer momentum mismatch. The observed
ultrafast (< 40 fs) formation of interlayer exciton is independent of the relative orientation between the two layers, indicating a hot-carrier mediated charge
transfer mechanism. The lifetime of charge transfer excitons span two orders of magnitude (0.04 - 3 ns) with no clear dependence on momentum mismatch, in
accordance with the defect-mediated non-radiative recombination mechanism. Our results suggest the importance of defect reduction in revealing the intrinsic
properties of charge transfer excitons in two dimensional van der Waals heterojunctions.
1 Thiswork was supported by the US National Science Foundation grant DMR 1608437 and grant DMR 1420634 (Materials Research Science and
Engineering Center).
3:42PM C33.00005 Time Resolved Fluorescence Lifetime Imaging Analysis of MoS2/Graphene

Heterostructures , HUSEYIN SAR, Anadolu University, Electrical and Electronics Engineering, Turkey, AYBERK OZDEN, Anadolu University,
Materials Science and Engineering, Turkey, CEM SEVIK, Anadolu University, Mechanical Engineering, Turkey, NIHAN KOSKU PERKGOZ, FERIDUN AY,
Anadolu University, Electrical and Electronics Engineering, Turkey For high-performance optoelectronic device applications, the lifetime of excitons of
MoS2/Graphene (M/G) structures is aimed to be high in order to diminish any exciton recombination processes. The M/G structures were obtained by first
transferring CVD grown MoS2 flakes on graphene film, and second by direct growth of the MoS2 flakes onto graphene. The excitonic and interface effects were
studied using Raman Scattering, PL and fluorescence lifetime (FL) imaging (FLIM). FLIM of MoS2 flakes on SiO2/Si substrate shows that the FL is varying
in the range of 0.3-0.45 ns, throughout a single flake, with higher lifetime at the edges. Contrarily, for M/G structures the PL intensity was observed to be
quenched by a factor of 10, with a blue shift of 40 meV for the A-exciton. An important outcome was the throughout-the-flake uniform exciton lifetime
on the transferred structures with a value of 0.33 ns. This is caused by charge transfer between MoS2 and graphene (2D peak shift in the graphene Raman
spectra) and stress relaxation of MoS2 on graphene after the transfer process (significant downshift of E Raman peak of MoS2). As a result, the lifetime of the
transferred MoS2 is uniform through all the flake surface and graphene does not decrease the FL of MoS2.
3:54PM C33.00006 Polarization resolved photoluminescence study of pulse laser deposition
assisted grown monolayer MoSe2 -WSe2 lateral hetero-junction.1 , FARMAN ULLAH, CHINH TAM LE, TRI KHOA
NGUYEN, JONG WON YUN, YONG SOO KIM, Department of Physics, Semiconductor research laboratory (SDRL), University of Ulsan, Ulsan 680-749,
South Korea The development of lateral hetero-junctions between 2D semiconductors of different band gaps could pave the way for the fabrication of
new 2D electronic devices, such as high-speed transistors, diodes, and light emitting diodes. Here we demonstrate the growth lateral hetero-junction between
MoSe2 and WSe2 by pulse laser deposition assisted chemical vapor deposition method. The lateral hetero-junction can be clearly observed in morphological
charactarizations. The room temperature photoluminescence spectra at the interface show two strong peaks at 1.52 eV and 1.63 eV, corresponding to the A
excitons arising from K point the first Brillion zone of monolayer MoSe2 and WSe2 respectively. The polarization resolved photoluminescence spectras at 50
K reveals 55.2 % and 29.4 % valley polarization of WSe2 and MoSe2 , respectively. However, the inter-band transition around (1.32 eV), previously observed
in vertical hetero-structure could not be observed in lateral case due to spatial separation of energy bands of MoSe2 and WSe2 .
1 Thisresearch was supported by the Priority Research Centers Program (2009-0093818), the Basic Science Research Program (2015R1D1A3A03019609),
and the Basic Research Lab Program (2014R1A4A1071686) through the National Research Foundation of Korea (NRF)
4:06PM C33.00007 First-Principles Studies of Heterostructures with Transition Metal

Dichalcogenides.1 , XIN-JUN WANG, University at Buffalo, PREDRAG LAZIC, Institute Rudjer Boskovic, ALEX MATOS-ABIAGUE, IGOR ZU-
TIC, University at Buffalo We use first-principles calculations to study electronic properties of van der Waals (vdW) heterostructures with transition metal
dichalcogenides (TMDs). Using a novel CellMatch procedure for optimizing the strain in vdW heterostructures [1], unit cells of a TMD and another material
are combined in a relaxed common supercell of their vdW heterostructure. Our results are examined in TMD heterostructures with graphene and topological
insulators, representing materials with a weak and strong spin-orbit coupling, respectively. We explore the possibility for tunable proximity effects [2,3] which
may not be apparent from the individual vdW materials. \[1] P. Lazic, Comp. Phys. Commun. 197, 324 (2015). \[2] R. V. Gorbachev, J. C. W. Song, G. L.
Yu, A. V. Kretinin, Y. F. Withers, A. M. Cao,. V. Grigorieva, K. S. Novoselov, L. S. Levitov, and A. K. Geim, Science 346, 448 (2014).\[3] P. Lazic, K. D.
Belashchenko, and I. Zutic, Phys. Rev. B 93, 241401(R) (2016).
1 U.S. DOE, Office of Science BES, Award No. DESC0004890.
4:18PM C33.00008 Effects of interlayer twists in proximitized graphene-dichalcogenide layers1

, ABDULRHMAN ALSHARARI, Ohio University, MAHMOUD ASMAR, Louisiana State University, SERGIO ULLOA, Ohio University Proximity effects on
deposited graphene on a TMD substrate are expected to change the dynamics of the electronic states in graphene, inducing spin orbit coupling (SOC) and
staggered potential effects. An effective Hamiltonian that describes different symmetry breaking terms in graphene, while preserving time reversal invariance,
shows that an inverted mass regime is possible. A transition from an inverted mass phase to a staggered gap is possible in real materials, as a relative gate voltage
between the layers is applied. Berry curvature and valley Chern numbers demonstrate that the system may exhibit quantum spin Hall and valley Hall effects [1].
We further study relative rotation angles of the layers as they may give rise to interesting physical behavior not present in commensurate structures. We use a
continuum model capable of describing the commensurate as well as the incommensurate systems with relative rotation angle and anisotropic expansion, and
examine the topological characteristics of the resulting electronic states. Contrasting with tight binding results when appropriate, we explore the behavior of
gaps and proximitized spin-orbit couplings in the system as function of twist angle and other structure characteristics. [1] A. M. Alsharari et al.,arXiv:1608.00992
1 Supported by NSF-DMR 1508325, NSF-DMR 1410741 and NSF-DMR 1151717.
4:30PM C33.00009 Evolution of Direct and Indirect Band Gap by Inhomogeneous Strain in
Monolayer MoS2-WSe2 and WSe2-MoSe2 Lateral Heterostructures , WEI-TING HSU, LI-SYUAN LU, DEAN
WANG, YI-CHIA CHOU, WEN-HAO CHANG, National Chiao Tung University, Taiwan, MING-YANG LI, JING-KAI HUANG, Academia Sinica, Taiwan, LAIN-
JONG LI, King Abdullah University of Science and Technology, Kingdom of Saudi Arabia Recently, heterostructures consisting of laterally connected transition
metal dichalcogenides monolayers have attracted considerable interests and been demonstrated by chemical vapor deposition, paving the way for future planar
device applications. In particular, the outer material usually exhibits pronounced strain inhomogeneity caused by lattice mismatch, as has been observed in MoS2-
WSe2 heterostructures with strain variation up to 1.59%. In this work, the strain inhomogeneities in WSe2-MoS2 and MoSe2-WSe2 lateral heterostructures
are investigated. Spatial-resolved photoluminescence (PL) shows a strong correlation between the PL intensity and energy caused by carrier occupation near the
K valleys. This correlation can be modeled by considering the valley occupations according to the Boltzmann distribution, by which the energy difference and
the ratio of deformation potential between K and vicinal valleys can be determined. Specifically, we found that the unstrained monolayer WSe2 is an indirect
bandgap semiconductor, which can be tuned to direct bandgap under tensile strain. The local strain variation results in a spatial modulation of direct and
indirect bandgap, with important implications for practical device applications.
4:42PM C33.00010 Gate Dependent Photoluminescence in Two-dimensional Transition Metal

Dichalcogenides van der Waals Heterostructure devices. , LUIS A. JAUREGUI, ANDREW JOE, KATERYNA PISTUNOVA,
ALEX HIGH, KRISTIAAN DE GREVE, GIOVANNI SCURI, Harvard University, Physics Department, YOU ZHOU, Harvard University, Chemistry Department,
HONGKUN PARK, Harvard University, Chemistry and Physics Department, MIKHAIL LUKIN, PHILIP KIM, Harvard University, Physics Department Single
layer transition metal dichalcogenides (TMDC) are 2-dimensional (2D) semiconductors characterized by a direct optical bandgap in the order of 2 eV and large
exciton binding energies (>100 meV). We fabricate van der Waals heterostructure devices made of 2D TMDCs with hexagonal Boron nitride (h-BN) as gate
dielectric, with top and bottom gate electrodes and ohmic contacts down to cryogenic temperatures (T = 3K). We study the evolution of photoluminescence
(PL) with electric field, carrier density, and temperature. Our measured low-temperature PL peaks show full width at half maxima on the order of 1meV.
The amplitude of the photoluminescence peak, corresponding to the neutral and charged exciton emission (also their energy), can be manipulated with top and
bottom gates.
4:54PM C33.00011 Engineering Interlayer Exciton Dynamics in 2D Semiconductor Het-

erostructures , NATHAN WILSON, KYLE SEYLER, PASQUAL RIVERA, XIAODONG XU, University of Washington Heterostructures (HSs)
formed by monolayers of transition metal dichalcogenides (TMDs) have recently emerged as promising 2D analogues to coupled quantum wells formed by 3D
semiconductors, with interest arising from a number of novel physical properties. These include valley contrasting physics inherited from the HSs monolayer
constituents; the interlayer excitons that form therein, which exhibit lifetimes orders of magnitude longer than the intralayer species due to reduced electron-hole
exchange interactions; and the strong many-body interactions which dominate interlayer exciton dynamics. By separating the TMD layers with a thin dielectric
spacer, we reduce the electron-hole wavefunction overlap of the interlayer exciton and tune their repulsive dipole-dipole many-body interactions, thus modifying
the interlayer exciton dynamics.
5:06PM C33.00012 Interfacial states in 2D lateral heterostructures1 , OSCAR AVALOS OVANDO, Ohio
University, U.S.A., DIEGO MASTROGIUSEPPE, Instituto de Fsica Rosario, Argentina, SERGIO ULLOA, Ohio University, U.S.A. Recent years have seen
the birth and manipulation of 2D materials, such as graphene, transition metal dichalcogenides (TMD), silicine and germanene, among others. Heterostructures
(HS) between different 2D materials have shown distinct properties with respect to their pristine counterparts [1]. We need to understand the role of these
unique atomic interfaces, considering different material features. Here we present our study of the formation of states at the 2D interface between different
TMDs. We consider HSs composed of adjacent nanoribbons, which we model via a tight-binding approach with experimental and DFT parameters. We study
the effect of different boundary geometries, such as zigzag and armchair, and analyze the formation of edge/interface states for different gap-nesting conditions.
We find strongly localized interface states, lying in the band gap as well as in the continuum. Finally, we compare our numerical results with HSs of other
hexagonal lattices, such as graphene, silicine or germanene [2], where low-energy states can be described by a Dirac equation with position-dependent mass
across the interface. [1] M.-Y. Li et al., Mater. Today 19, 322 (2016). [2] L. Matthes et al., PRB 86, 205409 (2012).
1 Supported by NSF DMR-1508325 and OU CMSS graduate research fellowship.
5:18PM C33.00013 Topological Exciton Bands in Moire Heterojunctions1 , FENGCHENG WU, Materials
Science Division, Argonne National Laboratory, TIMOTHY LOVORN, ALLAN H. MACDONALD, Department of Physics, University of Texas at Austin
Moire patterns are common in Van der Waals heterostructures and can be used to apply periodic potentials to elementary excitations. We will show that the
optical absorption spectrum of transition metal dichalcogenide bilayers is profoundly altered by long period moire patterns that introduce twist-angle dependent
satellite excitonic peaks.2 Topological exciton bands with non-zero Chern numbers that support chiral excitonic edge states can be engineered by combining
three ingredients: i) the valley Berry phase induced by electron-hole exchange interactions, ii) the moire potential, and iii) the valley Zeeman field. We will also
show that the moire pattern can enable the optical probe of intra-Landau level excitations in the fractional quantum Hall regime.3
1 Work at Argonne was supported by the Materials Sciences and Engineering Division, Basic Energy Sciences, Office of Science, US Dept. of Energy.
2 F. Wu, T. Lovorn, and A. H. MacDonald, arXiv: 1610.03855.
3 F. Wu and A. H. MacDonald, arXiv: 1611.00776.

Session C34 DMP GERA DCOMP: Thermal and Thermoelectric Transport - Theory and Mod-
eling 297 - Marco Fornari
2:30PM C34.00001 Ultra-low thermal conductivity in silicon membranes by surface oxidation
and alloying , DAVIDE DONADIO, University of California Davis, SHIYUN XIONG, Max Planck Institute for Polymer Research, SANGHAMITRA
NEOGI, University of Colorado Boulder, DANIELE SELLI, University of Milano Bicocca A detailed understanding of the relation between microscopic
structure and phonon propagation at the nanoscale is essential to design nanomaterials with desired phononic and thermal properties. Here we show that native
oxide layers that spontaneously grow at the surfaces of ultra thin silicon membranes effectively hamper the mean free path long wavelength phonons through
surface resonances that hybridize with propagating modes. This mechanism can be combined with mass scattering in SiGe alloyed membranes to hinder heat
carriers over the whole spectrum of frequencies, thus resulting in extremely low thermal conductivity, up to 100 times lower than the bulk.
2:42PM C34.00002 Thermal Transport Properties of Transition Metal Dichalcogenide Mono-

layers , HALUK YAPICIOGLU, Anadolu University, ARASH MOBARAKI, Bilkent University, ALI KANDEMIR, Izmir Institute of Technology, TAHIR
CAGIN, Texas A and M University, OGUZ GULSEREN, Bilkent University, CEM SEVIK, Anadolu University The characterization of thermal transport in
low-dimensional transition metal dichalcogenides (TMDs) is required for their efficient implementation, either for general overheating issues or specific appli-
cations in thermoelectric devices. In this study, the lattice thermal conductivities of single-layer MoS2 , MoSe2 WS2 , and WSe2 are evaluated using classical
molecular dynamics simulations. The interactions between atoms are defined by Stillinger-Weber type empirical potentials. In the parameterization of the
potentials, a stochastic optimization algorithm, namely particle swarm optimization, is utilized. For the materials considered in this study, the final parameter
sets produce quite consistent results with density functional theory in terms of lattice parameters, bond distances, elastic constants, and vibrational properties.
The predicted thermal properties of all materials are in very good agreement with earlier first principles calculations.
2:54PM C34.00003 Phonon Optimized Potentials , ANDREW ROHSKOPF, ASEGUN HENRY, Georgia Institute of Tech-
nology, ATOMISTIC SIMULATION AND ENERGY RESEARCH GROUP TEAM Atomistic simulations can be used to predict thermal properties with atomic
insight, mainly via molecular dynamics (MD) simulations where the atomic forces are calculated every time step to predict atomic motions. Accurate dynamics
requires an accurate method of sampling the potential energy surface (PES). For practical atomistic studies of thermal properties across relevant length ( >103
nanometers) and time scales ( >102 nanoseconds), a model of the PES with the following Requirements is needed: (1) PES sampling must be fast ( <0.01
second/atom). (2) PES sampling must be chemically accurate ( <1 kcal/mol). (3) Requirement 2 must be transferrable to thermally relevant regions of the
PES. Quantum mechanical (QM) methods such as density functional theory (DFT) satisfy Requirements 2 and 3, but fail Requirement 1. Many attempts
to bypass the computational costs of QM include empirical interatomic potentials (EIPs). Many EIPs fail Requirement 2 and 3, however. We have therefore
created a machine learning program that can parameterize any EIP to satisfy Requirements 2 and 3. These phonon optimized potentials reproduce phonon
dispersion relations, and therefore thermal properties, quite well.
3:06PM C34.00004 Thermal transport of III-V semiconductor materials and superlattices

based on molecular dynamics with optimized Tersoff potentials1 , SONG MEI, IRENA KNEZEVIC, Univ of Wisconsin,
Madison III-V compound semiconductor materials are widely used in optoelectronics devices. III-V superlattices (SLs) make the active core of quantum cascade
lasers (QCLs). Achieving room-temperature (RT), high-power, and continuous-wave (CW) operation in QCLs hinges on the understanding and engineering
of thermal transport in the layers and across the interfaces. Cations in III-V ternary alloys differ a lot in mass and this effect on thermal transport is hard to
capture using the scattering rates deduced from common perturbation theories. Molecular dynamics (MD) simulations can explicitly take the mass difference
into consideration and are suitable for calculating the bulk thermal conductivity of III-V ternary alloys. Furthermore, the morphology and anharmonic interactions
at an interface are naturally captured in MD, leading to an accurate description of interfacial transport. We adopt the Tersoff-type potentials for III-V binaries
and optimize them according to acoustic phonon dispersions in order to capture thermal properties. The optimized potential is then used to directly compute
the thermal boundary resistance at a heterojunction interface, as well as the thermal conductivity in the SL as a whole.
1 US Department of Energy Award No. DE-SC0008712

3:18PM C34.00005 Uncovering the Role of Surfaces in Cross-Plane Thermal Transport in
Superlattices , ABHINAV MALHOTRA, MARTIN MALDOVAN, Georgia Inst of Tech Progress towards a deep fundamental understanding of
nanoscale thermal transport shall remain elusive if the physical mechanisms behind phonon surface scattering are not completely uncovered. In semiconductor
superlattices, the existence of multiple interfaces in the cross-plane direction makes the surface scattering phenomena a critical aspect of thermal transport.
Heat conduction in superlattices is a vital transport phenomena which if controlled effectively can lead to significant improvements in existing technologies such
as quantum cascade lasers, thermoelectrics, and electronics. In this talk, we will discuss the physical mechanisms that control the cross-plane thermal transport
in Si/Ge and Si1x Gex /Si1y Gey superlattices based on our recently developed rigorous quasi-classical treatment of phonon scattering mechanisms at rough
interfaces [1,2]. The dependence of phonon surface scattering on incident phonon momentum, angle of incidence and surface properties including roughness
and correlation length is established. This developed understanding will be used to fundamentally analyze the modifications in heat spectra in superlattices with
the aim of moving towards a paradigm of rational design of thermal materials via the use of energy distributions among phonons with different frequencies and
mean free paths. [1] Malhotra, A. and Maldovan, M. Sci Rep 6, 25818 (2016) [2] Malhotra, A. and Maldovan, M. J Appl Phys 120 (2016)
3:30PM C34.00006 Cloaking of Thermoelectric Transport1 , TROY STEDMAN, LILIA WOODS, University of South
Florida Transformation optics techniques have proven to be a versatile approach to achieve unprecedented control of electromagnetic fields, heat currents,
electric currents, and other physical phenomena. Most applications and designs thus far based on such techniques have targeted independent physical domains
with specific functionalities. We present transformation optics applied to thermoelectricity by exploring the invariance of the governing and constitutive
equations under coordinate transformations. We show that control of thermoelectrically coupled heat and electric currents is possible with highly anisotropic and
inhomogeneous materials. Using layered structures, we design a thermoelectric cloak capable of hiding objects from thermoelectric flow. These proof of principle
results constitute a significant step forward towards finding unexplored ways to control and manipulate coupled transport for thermoelectric applications.
1 Support from the US National Science Foundation under Grant No. DMR-1400957 is acknowledged.
3:42PM C34.00007 Phonon Scattering in Thermoelectrics: Thermal Transport, Strong An-

harmonicity, and Emergent Quasiparticles1 , OLIVIER DELAIRE, Duke University and Oak Ridge National Laboratory Modern
neutron and x-ray spectrometers can map phonon dispersions and scattering rates throughout reciprocal space, providing unique insights into microscopic
scattering mechanisms, including anharmonicity, electron-phonon coupling, or scattering by defects and nanostructures. In addition, first-principles simulations
enable the rationalization of extensive experimental datasets. In particular, ab-initio molecular dynamics simulations can capture striking effects of anharmonicity
near lattice instabilities. A number of high-performance thermoelectric materials are found in the vicinity of lattice instabilities, including Pb chalcogenides
PbX, SnSe, Cu2Se, among others. The large phonon anharmonicity found in such compounds suppresses the lattice thermal conductivity, enhancing their
thermoelectric efficiency. In this presentation, I will present results from our investigations of phonons in these materials [1-4] using neutron and x-ray scattering
combined with first-principles simulations, focusing on anharmonic effects near lattice instabilities. I will show how strong anharmonicity can lead to emergent
quasiparticles qualitatively different from harmonic phonons, which we probe in our measurements and simulations of the phonon self-energy. Commonalities
between systems will be highlighted, including connections between strong anharmonicity and the electronic structure. [1] O. Delaire, J. Ma, K. Marty, A. F.
May, M. A. McGuire, M.-H. Du, D. J. Singh, A. Podlesnyak, G. Ehlers, M. Lumsden, B. C. Sales, Nature Materials 10, 614 (2011). [2] J. Ma*, O. Delaire*,
A. F. May, C. E. Carlton, M. A. McGuire, L. H. VanBebber, D. L. Abernathy, G. Ehlers, Tao Hong, A. Huq, Wei Tian, V. M. Keppens, Y. Shao-Horn, and B.
C. Sales, Nature Nanotechnology 8, 445 (2013). [3] C.W. Li, O. Hellman, J. Ma, A.F. May, H.B. Cao, X. Chen, A.D. Christianson, G. Ehlers, D.J. Singh, B.C.
Sales, and O. Delaire, Physical Review Letters (2014). [4] C.W. Li,* J. Hong,* A.F. May, D. Bansal, S. Chi, T. Hong, G. Ehlers and O. Delaire, Nature Physics
11, 1063 (2015). [5] D. Bansal, J. Hong, C.W. Li, A.F. May, W. Porter, M.Y. Hu, D.L. Abernathy, and O. Delaire, Phys. Rev. B 94, 054307 (2016)
1 Funding
from US DOE, Office of Basic Energy Sciences, Materials Science and Engineering Division, Office of Science Early Career program (DE-
SC0016166), and as part of the S3TEC EFRC (DE-SC0001299).
4:18PM C34.00008 Understanding the Origins of Large Negative Thermal Expansion in Fer-
roelectric Perovskites from First Principles1 , ETHAN RITZ, NICOLE BENEDEK, Cornell University Many of the functional
properties of ABO3 perovskite oxides (for example, ferroelectricity) are strongly linked to particular phonon modes in the material. In addition, in many cases it
is possible to formulate simple guidelines or rules of thumb that link crystal structure and chemistry to specific lattice dynamical characteristics. The thermal
transport properties of perovskites are thus potentially highly tunable and dynamically controllable with external fields. We use first-principles density functional
theory to reveal new details related to the origin of the large negative thermal expansion (NTE) observed for ferroelectric PbTiO3 . Although the origin of NTE in
this material is often ascribed to ferroelectricity (which arises from the freezing in of a soft, zone-center optical phonon), our results suggest that zone-boundary
modes play a major role in driving NTE. In addition, hybridization between different electronic states has a significant effect on the lattice dynamics of PbTiO3
in general, and its NTE behavior in particular. Our work has implications for the understanding of, discovery and design of NTE in perovskites and other families
of inorganic materials.
1 This work was supported in part by a NASA Space Technology Research Fellowship.
4:30PM C34.00009 A first-principles study of thickness dependent thermoelectric power in

topological insulating thin-films: Bi2 Te3 , Bi2 Se3 , and Sb2 Te3 , MYUNG-SOO LIM, Division of Advanced Materials
Science, Pohang University of Science and Technology, SEUNG-HOON JHI, Department of Physics, Pohang University of Science and Technology Three-
dimensional topological insulator Bi2 Te3 , Bi2 Se3 and Sb2 Te3 are good thermoelectric materials. We study the semi-classical thermoelectric properties of
this topological insulating thin films with the 4-10 quintuple-layer thickness using first-principles calculations and the two-channel model combined with the
Boltzmann transport equations. We observe the thickness and material dependent Seebeck coefficients of n- and p-type doped films which is associated the
bulk and surface gap, surface to bulk ratio and relative position of surface states with respect to bulk states.
4:42PM C34.00010 First-Principles Computational Study of the Properties of the Clathrate

Compounds A8 Al8 Si128 (A=Na,Rb,Cs) , DONG XUE, CHARLES MYLES, Texas Tech University Our recent study [1] of the properties
of the Type-II binary clathrate compounds Ax Si136 , Ax Ge136 and Ax Sn136 (A=Na, K, Rb, Cs; 0x24) has increased the understanding of the role of the
guest atoms and their composition x in determining the properties of these materials. For Nax Si136 , our results have helped to explain the observed dependence
of the lattice constant on x, which has a very unusual, distinct minimum at x = 8. In this case, we have also found a Mexican-hat shaped effective potential
curve for the Na atom motion in the large, (28-atom) Si cages. Motivated by these fascinating results for Nax Si136 , we have extended our study of the
effects of alkali guests on the properties of the Type-II clathrates to include their effects on the properties of the Type-II the ternary clathrate compounds
A8 Al8 Si128 (A=Na,Rb,Cs). An earlier study of similar compounds, (Rb,Cs)8 Ga8 Si128 , has found low frequency guest rattling modes (41-51 cm1 ). Here, we
report the results of a first-principles computational study of the electronic, structural and vibrational properties of the compounds A8 Al8 Si128 (A=Na,Rb,Cs).
We contrast our results with those for (Rb,Cs)8 Ga8 Si128 , as well as with our recent results for the binary clathrates Ax Si136 (A=Na,Rb,Cs). Our calculations
are based on the Local Density Approximation to Density Functional Theory, as implemented by the VASP code. [1] D. Xue, C. Myles, C. Higgins; Materials
2016, 9(8), 691.
4:54PM C34.00011 Electronic structure and band alignments of half-Heusler semiconductors1 ,
ABHISHEK SHARAN, ZHIGANG GUI, ANDERSON JANOTTI, Univ of Delaware Half-Heuslers compounds with 18 valence electrons are promising materials
for electronic and thermoelectric devices. However, data on basic parameters, such as their electronic structure, electron and hole effective masses, and the
position of their valence and conduction bands with respect to those of other semiconductors are scarcely available. Here we explore a few members of this
large family of compounds, TiCoSb and TiNiSn, which can be grown on conventional III-V semiconductors and could potentially be integrated in III-V-based
devices. We present results of first-principles calculations of electronic structure and band alignments between these materials and with respect to conventional
III-V semiconductors. Electronic structures are calculated using density functional theory within both the generalized gradient approximation and the screened
hybrid functional HSE06. The results are discussed and compared to the available experimental data.
1 This work was supported by US Department of Energy.
5:06PM C34.00012 Electronic Structures and Band Alignments of Mg2 (Si,Ge,Sn) Thermo-
electric Materials1 , BYUNGKI RYU, Korea Electrotech Res Inst (KERI), EUN-AE CHOI, Korea Institute of Materials Science (KIMS), SUDONG
PARK, Korea Electrotech Res Inst (KERI) Mg2 Si, Mg2 Ge, Mg2 Sn, and their alloys are considered as eco-friendly and low cost thermoelectric materials.
The low energy band structures are responsible for the electron-related thermoelectric transport, such as electrical conductivity, Seebeck coefficient, and electric
part of thermal conductivity. Here, by using first principles density functional theory (DFT) calculations, we investigate the electronic structures and the band
alignments of Mg2 Si, Mg2 Ge, Mg2 Sn. In DFT, the band gaps are severely underestimated compared to the experimental results. By adopting beyond-DFT
calculations such as hybrid-DFT and many-body GW calculations, we obtain the reliable band gaps. We also calculate the band alignments using various
calculation schemes. Based on the calculation results, we discuss the thermoelectric properties of inhomogeneous Mg2 (Si,Ge,Sn) materials.
1 This
work was supported by KERI Primary research program through NST funded by MSIP [No. 16-12-N0101-21, Development of design tools of
thermoelectric and energy materials].
5:18PM C34.00013 Electronic transport simulations in nano-crystalline materials for enhanced

thermoelectric power factors , NEOPHYTOS NEOPHYTOU, University of Warwick, MISCHA THESBERG, Technical University of Vienna
Nano-crystalline thermoelectric materials have shown the potential to provide much larger Seebeck coefficients compared to pristine materials. In this work
we perform electronic transport simulations to study thermoelectric transport through 2D nano-crystalline channels. In these channels, the grain boundaries act
as barriers for energy filtering, which provides large improvements to the Seebeck coefficient. On the other hand, the grain geometry, doping, and the underlying
electrostatic potential can be engineered in such a way as to compensate for the reduction of the electrical conductivity that the barriers on the grain boundaries
cause. Thus, optimal designs can be achieved, in which the power factor is improved compared to pristine materials. We discuss in addition the influence that
the variation in the local thermal conductivity of the grains compared to that of the grain boundaries has on providing further improvements to the Seebeck
coefficient, as well as the influence of parameter variations on degrading the power factor.

Session C35 DCMP: Oxide Surfaces and Interfaces 298 - Phil Sprunger, Louisiana State University
2:30PM C35.00001 First-Principles Studies on Deoxidizing Mechanism of V2 O5 via Hydrogen 1

, YANNING ZHANG, University of Electronic Science and Technology of China, MENGTING JIN, Chengdu Green Energy and Green Manufacturing Technology
RD Center With its high melting point, good plasticity and good corrosion resistance at low temperatures, vanadium has been widely used in the industries
of iron and steel, aviation, energy storage, etc. However, the traditional manufacturing technologies of pure vanadium are usually connected with complex
manufacturing processes, high costs and serious environment pollution, which more or less hindered its further applications. Recently, hydrogen gas has been
considered as a promising reducing agent of V2 O5 , but experimental studies of deoxidization process of V2 O5 single crystal surfaces were found to be extremely
difficult. In this work, we perform extensive ab initio studies on the structural and electronic properties of different V2 O5 surfaces, as well as the adsorption
sites, diffusion and desorption processes of H on these surfaces as a dependence of depth. We found that H atoms adsorb at oxygen site to form surface hydroxyl
(OH ) and further to form H2 O on V2 O5 (010) surfaces, and the latter is easier to be desorbed compared with the former. But the desorption of H2 O causes
significant surface reconstructions, which makes the further deoxidization of V2 O5 difficult, particularly on the V2 O5 single-layer. Our theoretical results are
instructive for understandings of the reduction mechanism of V2 O5 by using a green agent of H2 , and furthermore for the design of new experiments.
1 Workwas supported by the startup fund of China Thousand Young Talents, and National Basic Research Program of China (973 program, No:
2013CB934700). The calculations were supported by Tianhe2-JK in Beijing Computational Science Research Center.
2:42PM C35.00002 First-principles Study of CeO2/BiVO4 Interfaces1 , GUO LI, Lawrence Berkeley Natl Lab,
ANIKETA SHINDE, LAN ZHOU, DAN GUEVARRA, SANTOSH SURAM, California Institute of Technology, FRANCISCA TOMA, QIMIN YAN, Lawrence
Berkeley Natl Lab, JOEL HABER, JOHN GREGOIRE, California Institute of Technology, JEFFREY NEATON, Jeffrey Neaton Lawrence Berkeley Natl Lab;
UC-Berkeley; Kavli Energy NanoSciences Institute at Berkeley Using density functional theory calculations, we investigate the structural, energetic, and
electronic properties of CeO2/BiVO4 interfaces. We find that, despite a 5% mismatch, thin CeO2 layers (with thicknesses of up to three monolayers) can be
epitaxially grown on BiVO4(010) substrates. At these epitaxial interfaces, all the atoms are fully coordinated. Thus, no localized interface state appears in the
band gap. More importantly, the surface states of BiVO4, which serve as recombination centers for excited charges, are eliminated by the CeO2 coating layers.
These findings explain the significant decrease of charge recombination observed in experiments.
1 The work was supported as part of Joint Center for Artificial Photosynthesis, an Energy Innovation Hub funded by the U.S. Department of Energy,
Office of Science and supported by the Molecular Foundry of LBNL
2:54PM C35.00003 Surface Coverage and Metallicity of ZnO Surfaces from First-Principles
Calculations , XIAO ZHANG, ANDRE SCHLEIFE, University of Illinois, Urbana-Champaign, THE SCHLEIFE RESEARCH GROUP TEAM Zinc oxide
(ZnO) surfaces are widely used in different applications such as catalysis, biosensing, and solar cells. These surfaces are, in many cases, chemically terminated
by hydroxyl groups. In experiment, a transition of the ZnO surface electronic properties from semiconducting to metallic was reported upon increasing the
hydroxyl coverage to more than approximately 80 %. The reason for this transition is not well understood yet. We report on first-principles calculations based
on density functional theory for the ZnO [1010] surface, taking different amounts of hydroxyl coverage into account. We calculated band structures for fully
relaxed configurations and verified the existence of this transition. However, we only find the fully covered surface to be metallic. We thus explore the possibility
for clustering of the surface-terminating hydroxyl groups based on total-energy calculations. We also found that the valence band maximum consists of oxygen
p states from both the surface hydroxyl groups and the surface oxygen atoms of the material. The main contribution to the metallicity is found to be from the
hydroxyl groups.
3:06PM C35.00004 First-principles study of oxygen enhanced wettability of copper on O-
terminated ZnO surface , EUN-AE CHOI, JUNG-HEUM YOON, SEUNG ZEON HAN, HAK-SUNG LEE, CHANG-SEOK OH, Korea Institute
of Materials Science Ultrathin films of metals such as copper have attracted much attention as a favorable candidate for flexible transparent electrodes due
to high electrical conductivity and good ductility. However, the growth of islands results in high sheet resistance and low transmittance of metal ultrathin films.
Here, we suggest that oxygen at the initial stage of Cu deposition can suppress the growth of Cu islands on O-terminated ZnO surface. We perform the density
functional calculations for formation energies and electronic structures of Cu thin films on ZnO surface. Our calculations show that oxygen atoms stabilize both
of the Cu/ZnO interface and the surface of Cu thin films. In addition, we extract the spreading parameter (S) of Cu films based on the simulations, showing the
complete wetting of Cu at low concentration of oxygen. Finally, we confirm experimentally oxygen enhanced wettability of Cu on O-terminated ZnO substrate.
3:18PM C35.00005 Strain-induced oxygen vacancies in ultrathin epitaxial CaMnO3 films , RAVINI
CHANDRASENA, WEIBING YANG, QINGYU LEI, Department of Physics, Temple University, Philadelphia, PA, USA, MARIO DELGADO-JAIME, FRANK
DE GROOT, Inorganic Chemistry & Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, Utrecht, The Netherlands, ELKE ARENHOLZ,
Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA, KEISUKE KOBAYASHI, Materials Sciences Research Center, Japan Atomic
Energy Agency, Sayo, Japan, ULRICH ASCHAUER, NICOLA SPALDIN, Materials Theory, ETH Zurich, Zurich, Switzerland, XIAOXING XI, ALEXANDER
GRAY, Department of Physics, Temple University, Philadelphia, PA, USA Dynamic control of strain-induced ionic defects in transition-metal oxides is
considered to be an exciting new avenue towards creating materials with novel electronic, magnetic and structural properties. Here we use atomic layer-by-layer
laser molecular beam epitaxy to synthesize high-quality ultrathin single-crystalline CaMnO3 films with systematically varying coherent tensile strain. We then
utilize a combination of high-resolution soft x-ray absorption spectroscopy and bulk-sensitive hard x-ray photoemission spectroscopy in conjunction with first-
principles theory and core-hole multiplet calculations to establish a direct link between the coherent in-plane strain and the oxygen-vacancy content. We show
that the oxygen vacancies are highly mobile, which necessitates an in-situ-grown capping layer in order to preserve the original strain-induced oxygen-vacancy
content. Our findings open the door for designing and controlling new ionically active properties in strongly-correlated transition-metal oxides.
3:30PM C35.00006 Evolution of the Electronic Structure of n-Type BaSnO3 Films With Chem-
ical Doping and Photodoping , EDWARD LOCHOCKI, HANJONG PAIK, Cornell University, MASAKI UCHIDA, University of Tokyo, DAR-
RELL SCHLOM, KYLE SHEN, Cornell University Lanthanum-doped barium stannate (La:BaSnO3 ) is a transparent conducting oxide well known for its
high mobility and its ability to host a surface electron gas. Here we present angle-resolved photoemission (ARPES) measurements of La:BaSnO3 thin films
deposited on scandate substrates by molecular beam epitaxy. Increased bulk La content is found to reduce the surface carrier concentration via Fermi level
pinning, in contrast to other n-type transparent conducting oxides. Subsequent ARPES measurements made over the course of hours show that photogenerated
electron-hole pairs reduce the upward band bending, providing persistent but reversible surface photodoping. Chemical doping and photodoping both induce
spectral changes typically associated with oxygen vacancy formation or electronic correlations, even though BaSnO3 exhibits extreme oxygen stability and
its valence and conduction bands have no d character. These results establish BaSnO3 as a unique transparent conductor and demonstrate its potential for
understanding the broader class of perovskite oxide materials.
3:54PM C35.00008 Electron transport properties of Cadmium Oxide thin films grown by
molecular beam epitaxy , YU YUN, SONGSHENG TAO, YANG MA, WENYU XING, YANGYANG CHEN, TANG SU, QI SONG, WEI YUAN,
XI LIN, X. C. XIE, WEI HAN, International Center for Quantum Materials, Peking University Oxide electronics has drawn significant attention because of its
potential application in future electronic and optical devices. In this study, we have fabricated high quality CdO and La-doped CdO thin films on MgO substrates
by oxide molecular beam epitaxy. The crystal structure is characterized by X-ray diffraction, and the electron mobility is studied using van der Pauw method.
We have found that the electron mobility is dominated by the ionized impurity scattering below 50 K, and longitudinal optical phonon scattering dominates
from 50 to 300 K with a longitudinal optical phonon energy of about 41 eV. The electron mobility first increases with the La doping, reaching the maximum
value of electron mobility at 2 K of around 520 cm2V-1s-1 at carrier density about 1.4x1020 cm-3, and then falls as the doping increases.
4:06PM C35.00009 Polarity-induced persistent surface reconstruction in SrRuO3 (111) thin

films.1 , WEIMEI XIE, School of Physics, Nanjing University, MOHAMMAD SAGHAYEZHIAN, Dept. of Physics & Astronomy, Louisiana State University,
M.Q. GU, School of Physics, Nanjing University, HANGWEN GUO, Dept. of Physics & Astronomy, Louisiana State University, X.S. WU, School of Physics,
Nanjing University, E.W. PLUMMER, JIANDI ZHANG, Dept. of Physics & Astronomy, Louisiana State University The surface structural and electronic
properties of SrRuO3 /SrTiO3 (111) as function of the film thickness are investigated. It is found that, though the interface of SRO/STO (111) has no polar
mismatch
and negligible lattice mismatch, the polar surface of SrRuO3 (111) thin films results in a persistent surface reconstruction. Above 2 unit cells, a
( 3 3)R30 surface reconstruction is observed with both Low energy and reflection high energy electron diffraction. X-ray photoemission spectroscopy shows
that the reconstruction is associated with the ordered oxygen vacancies on SrO3 terminated surface to compensate the surface polarity. Post annealing in
oxygen/ozone mixture restores the p(1 1) surface structure, but results in different surface relaxation and enhances the metallicity thus reducing the thickness
of dead layer in this material.
1 Supported by U.S. DOE under Grant No. DOE DE-SC0002136
4:18PM C35.00010 Transport Physics Mechanisms in Thin-Film Oxides1 . , BRIAN D. TIERNEY, HAROLD
P. HJALMARSON, ROBIN B. JACOBS-GEDRIM, CONRAD D. JAMES, MATTHEW M. MARINELLA, Sandia National Laboratories A physics-based model
of electron transport mechanisms in metal-insulating oxide-metal (M-I-M) systems is presented focusing on transport through the metal-oxide interfaces and in
the bulk of the oxide. Interface tunneling, such as electron tunneling between the metal and the conduction band, or to oxide defect states, is accounted for
via a WKB model. The effects of thermionic emission are also included. In the bulk of the oxide, defect-site hopping is dominant. Corresponding continuum
calculations are performed for Ta2 O5 M-I-M systems utilizing two different metal electrodes, e.g., platinum and tantalum. Such an asymmetrical M-I-M
structure, applicable to resistive memory applications or oxide-based capacitors, reveals that the current can be either bulk or interface limited depending on the
bias polarity and concentration of oxygen vacancy defects. Also, the dominance of some transport mechanisms over others is shown to be due to a complex
interdependence between the vacancy concentration and bias polarity.1 Sandia National Laboratories is a multi-mission laboratory managed and operated by
under contract DE-AC04-94AL85000.
4:30PM C35.00011 Impact of Strong Forward Scattering Electron-Phonon Coupling at the

SrTiO3 Interface , BENJAMIN NOSARZEWSKI, EDWIN HUANG, Stanford University, BRIAN MORITZ, SLAC National Accelerator Laboratory
and Stanford University, YAO WANG, Stanford University, THOMAS DEVEREAUX, SLAC National Accelerator Laboratory and Stanford University Recent
experiments have demonstrated the importance of electron-phonon coupling strongly peaked at small momentum transfer in enhancing superconductivity and
providing strong band renormalizations in both monolayer FeSe films on SrTiO3 (STO) as well as bulk STO. This coupling to the LO4 phonon in STO also was
found to be sensitive to the screening of doped carriers in the surface state, whose shallow band bottom precludes perturbative treatment of the coupling. Using
microscopic models and many-body algorithms, we characterize spectra and trends of superconductivity via a doping dependence of the effective electron-phonon
coupling. We discuss our results in terms of the ratio of the lattice to kinetic energy and highlight the role of screening.
4:42PM C35.00012 Spin-Orbit Interaction and Kondo Scattering at the PrAlO3 /SrTiO3 In-
terface , SHIRIN MOZAFFARI, Department of Physics, The University of Texas at Austin, SAMARESH GUCHHAIT, Microelectronics Research Center,
The University of Texas at Austin, JOHN MARKERT, Department of Physics, The University of Texas at Austin We have investigated the effect of oxygen
content, in the PO2 range of 6 106 1 103 torr, on the spin-orbit (SO) interaction at PrAlO3 /SrTiO3 interface. The most-conducting 2-D-like PrAlO3
interfaces were not as conducting as comparable LaAlO3 samples, indicating either a steric or mixed-valent effect. The least-conducting, most oxygenated
PrAlO3 interface exhibits hole conductivity, a departure from the typical electron-doped behavior. For 105 and 104 torr samples, high-temperature metallic
behavior is accompanied by an upturn in resistivity at low temperatures, consistent with Kondo scattering theory; analysis gives a Kondo temperature 17
K. The magnetoresistance (MR) for the low PO2 -grown samples was modeled with a positive part due to weak anti-localization (WAL) from a strong SO
interaction, and a negative part due to the Kondo effect. The variation of MR suggests a strong SO interaction for the 105 torr sample with HSO =1.25 T
in both field orientations. The WAL effect is smaller for higher PO2 -grown samples, where the high-field MR is dominated by the Kondo effect.
4:54PM C35.00013 Electrical Transport and Magnetoresistance Properties of Tensile-Strained

CaMnO3 Thin Films1 , DUSTIN ULLERY, BRIDGET LAWSON, WILLIAM ZIMMERMAN, SAMUEL NEUBAUER, ADEEL CHAUDHRY, CACIE
HART, GRACE YONG, VERA SMOLYANINOVA, RAJESWARI KOLAGANI, Towson Univ We will present our studies of the electrical transport and
magnetoresistance properties of tensile strained CaMnO3 thin films. We observe that the resistivity decreases significantly as the film thickness decreases which
is opposite to what is observed in thin films of hole doped manganites. The decrease in resistivity is more pronounced in the films on (100) SrTiO3, with
resistivity of the thinnest films being about 3 orders of magnitude lower than that of bulk CaMnO3. Structural changes accompanying resistivity changes cannot
be fully explained as due to tensile strain, and indicate the presence of oxygen vacancies. These results also suggest a coupling between tensile strain and oxygen
deficiency, consistent with predictions from models based on density functional theory calculations. We observe a change in resistance under the application of
moderate magnetic field. Experiments are underway to understand the origin of the magnetoresistance and its possible relation to the tensile strain effects.
1 We acknowledge support from: Towson Office of University Undergraduate Research, Fisher Endowment Grant and Undergraduate Research Grants
from the Fisher College of Science and Mathematics, and Seed Funding grant from the School of Emerging technologies
5:06PM C35.00014 The electronic structure and phase separation of LuFeO3 , SHI CAO, Univ of Nebraska
- Lincoln, XIAOZHE ZHANG, Univ of Nebraska - Lincoln,Department of Physics, Xian Jiaotong University, Xian 710049, China, KISHAN SINHA, Univ of
Nebraska - Lincoln, WENBIN WANG, Laboratory of Advanced Materials, Fudan University, Shanghai 200433, China, JIAN WANG, Canadian Light Source, Inc.,
44 Innovation Boulevard, Saskatoon, Saskatchewan S7N 2V3, Canada, PETER DOWBEN, XIAOSHAN XU, Univ of Nebraska - Lincoln The conduction band
electronic structure of hexagonal and orthorhombic LuFeO3 thin films have been measured using x-ray absorption spectroscopy (XAS) at iron L edge and oxygen
K edge. Dramatic differences in both the spectral features and the linear dichroism are observed. These differences in the spectra can be explained using the
differences in crystal field splitting of the metal (Fe and Lu) electronic states and the differences in O 2p-Fe 3d and O 2p-Lu 5d hybridization. Segregation of the
hexagonal and orthorhombic phases has been identified by X-ray Photo-electron Emission Microscopy (X-PEEM) indicating that the hexagonal to orthorhombic
phase transition includes co-existence of phases at room temperature.
5:18PM C35.00015 The delayed theory of fields , JABER POORMOHAMMADI, HESSAM REZAGHOLIZADEH, Department
of Physics, Faculty of Basic Sciences, University of Mazandaran, Babol Sar, Iran The idea of action immediate propagation has been in physicists mind
from the beginning, until Faraday raised the idea of delayed propagation. Using this idea and the delayed theory of fields, we face consequences which can be
interesting for anyone who has learned physics. We can mention non-equivalency between stationary frames and moving frames, dependency of field to medium,
different velocity barriers for different mediums and non-equivalency of inertial reference frames are among these consequences. By designing an experiment we
can challenge this theory and its consequences. All of these sections processed in the article titled The delayed theory of fields.

Session C36 DMP DCMP: Electronic and Transport Phenomena of Nanostructures II 299 - Paul
Simmonds, Boise State University
2:30PM C36.00001 Magnetically tunable 1D Coulomb drag: Theory1 , ANTHONY TYLAN-TYLER, YUHE
TANG, JEREMY LEVY, University of Pittsburgh In this work, we examine the Coulomb drag effect in 1D nanowires in close proximity, focusing on experimental
parameters relevant to complex-oxide nanostructures. Previous work on this problem examined Coulomb drag through quantum point contacts, where effective
capacitive coupling between the 2D leads of the system generates the drag voltage. In our case, the entire system is composed of 1D components and thus
a more careful treatment of the Coulomb interactions is required. This more complex environment then leads to the ability to switch the drag voltage by an
applied magnetic field without altering the current supplied to the drive system.
1 We gratefully acknowledge financial support from ONR N00014-15-1-2847 and DOE DE-SC0014417.
2:42PM C36.00002 Magnetically tunable 1D Coulomb drag: Experiment1 , YUHE TANG, ANTHONY
TYLAN-TYLER, MICHELLE TOMCZYK, University of Pittsburgh, Pittsburgh Quantum Institute, MENGCHEN HUANG, University of California, Santa
Barbara, JIANAN LI, University of Pittsburgh, Pittsburgh Quantum Institute, JUNG-WOO LEE, SANGWOO RYU, CHANG-BEOM EOM, University of
Wisconsin-Madison, PATRICK IRVIN, JEREMY LEVY, University of Pittsburgh, Pittsburgh Quantum Institute In an electronic system with two closely
spaced but isolated conductors, current that is sourced in one conductor can induce a current or voltage in the second conductor. This phenomenon, known as
Coulomb drag, represents a powerful approach to probe Coulomb interactions and electron correlations. Here we examine Coulomb drag in a pair of nanowires
created with conductive-AFM lithography at the LaAlO3 /SrT iO3 interface. Coulomb drag measurements are performed by sourcing current in one wire and
measuring the induced voltage or current in the other wire. Experimental features depend strongly on magnetic field. At low magnetic fields, the wires can be
superconducting, leading to large drag resistance when the wire is driven past the critical current. At high magnetic field, distinct oscillations are observed that
are associated with the electron subband structure in the wires.
1 We gratefully acknowledge financial support for this work from DOE DE-SC0014417 (JL)
2:54PM C36.00003 Electronic homogeneity of nanowire heterostructure Light Emitting Diodes

(LEDs) , CAMELIA SELCU, BRELON J. MAY, A. T. M. GOLAM SARWAR, ROBERTO C. MYERS, The Ohio State University In addition to low
defect densities and great tunability bandgap within a single heterostructure, the possibility of growing (Al, In, ) GaN nanowire heterostructure LEDs on different
substrates while maintaining their high electronic and optical properties makes them very attractive. We investigated the electronic homogeneity of the (Al,
In, ) GaN nanowire ensemble by acquiring current maps at certain applied biases using conductive AFM. By taken IVs on individual nanowires, we found that
different wires have different turn on voltages and that some of the nanowires degrade due to the applied bias.
3:06PM C36.00004 Bound state in the continuum in a quantum wire1 , LUIZ H. GUESSI, Univ de Sao Paulo,
ANTONIO C. SERIDONIO, Univ Estadual Paulista, LUIZ N. OLIVEIRA, Univ de Sao Paulo Bound States in the Continuum (BICs) are states with localized
wave-functions even though lying in the continuum. Such states occur because two or more wave-functions or resonances interfere destructively. Here, we
theoretically study the emergence of BICs in a quantum wire with two side-coupled adatoms. The adatoms are decoupled from each other, but both are coupled
to (i) the same adsorption site and (ii) the two neighboring sites. We employ the spin-degenerate Anderson Hamiltonian to model the system. In the Hubbard
I approximation, we have analytically found two BICs associated to the singly- and doubly-occupied impurity levels. To more accurately describe the Coulomb
interaction, we have also computed the spectral density with the Numerical Renormalization Group method. The numerical results confirm the presence of the
two BICs and, in addition, show the expected Kondo peak at the Fermi level. We have checked that (a) in the absence of Coulomb interactions and (b) for two
impurities coupled to the adsorption site only, the BICs leak into the continuum.
1 Supported by the FAPESP (2015/26655-9) and CNPq (307573/2015-0 and 312658/2013-3)
3:18PM C36.00005 Spin-orbit coupling in quasi-one-dimensional Wigner crystals , VIKTORIIA KOR-

NICH, Univ of Wisconsin, Madison, CHRISTOPHER PEDDER, THOMAS SCHMIDT, University of Luxembourg We study the effect of Rashba spin-orbit
coupling (SOC) on the charge and spin degrees of freedom of a quasi-one-dimensional (quasi-1D) Wigner crystal. As electrons in a quasi-1D Wigner crystal can
move in the transverse direction, SOC cannot be gauged away in contrast to the pure 1D case. We show that for weak SOC, a partial gap in the spectrum opens
at certain ratios between density of electrons and the inverse Rashba length. We present how the low-energy branch of charge degrees of freedom deviates due
to SOC from its usual linear dependence at small wave vectors. In the case of strong SOC, we show that spin sector of a Wigner crystal cannot be described
by an isotropic antiferromagnetic Heisenberg Hamiltonian any more, and that instead the ground state of neighboring electrons is mostly a triplet state. We
present a new spin sector Hamiltonian and discuss the spectrum of Wigner crystal in this limit.
3:30PM C36.00006 Conductance of long Aharonov-Bohm-Kondo rings1 , ZHENG SHI, Univ of British
Columbia, YASHAR KOMIJANI, Rutgers Univ We calculate the finite temperature linear DC conductance of closed and open long Aharonov-Bohm-Kondo
(ABK) rings. We show that, as with the short ABK ring, there is a contribution to the conductance from the connected 4-point Greens function of the
conduction electrons. At sufficiently low temperatures this contribution can be eliminated, and the conductance can be expressed as a linear function of the
T-matrix of the screening channel. For closed rings we show that at temperatures high compared to the Kondo temperature, the conductance behaves differently
for temperatures above and below vF /L where vF is the Fermi velocity and L is the circumference of the ring. For open rings, when the ring arms have both
a small transmission and a small reflection, we show from the microscopic model that the ring behaves like a two-path interferometer, and that the Kondo
temperature is unaffected by details of the ring. Our findings confirm that ABK rings are potentially useful in the detection of the size of the Kondo screening
cloud, the /2 scattering phase shift from the Kondo singlet, and the suppression of Aharonov-Bohm oscillations due to inelastic scattering.
1 We acknowledge support from NSERC of Canada, Discovery Grant 36318-2009.
3:42PM C36.00007 Apparent pairing and subperiods in integer quantum Hall interferometers1
, BERND ROSENOW, GIOVANNI A. FRIGERI, ITP, University of Leipzig, DANIEL D. SCHERER, Niels Bohr Institute, University of Copenhagen, We
theoretically investigate the flux and gate voltage dependence of the conductance in an integer quantum Hall Fabry-Perot interferometer, taking into account
the interactions between the interfering edge mode, a second non-interfering edge mode, and the bulk. We obtain a halving of the flux periodicity, compared to
the periodicity found in an interferometer without second edge mode, for weak bulk-edge coupling and sufficiently strong inter-edge interaction. Interestingly,
the periodicity reduction occurs when the interferometer operates in the Aharonov-Bohm regime. Even in the regime of strong bulk-edge coupling, this behavior
can be observed as a subperiodicity of the interference signal in the Coulomb dominated regime. We do not find evidence for a connection between a reduced
flux period and electron pairing, though. Our results are relevant for the interpretation of recent experimental findings and can reproduce the observed features
in the conductance.
1 Supported by DFG grant RO 2247/8-1
3:54PM C36.00008 Photo-conductance of a single Quantum Dot1 , ALEXANDRE ZIMMERS, HONGYUE WANG,
EMMANUEL LHUILLIER, QIAN YU, BENOIT DUBERTRET, HERVE AUBIN, Univ Pierre et Marie Curie UPMC / ESPCI Paris, PSL Research University /
CNRS, Paris, FRANCE, CHRISTIAN ULYSSE, Laboratoire de Photonique et de Nanostructures (LPN), CNRS, Marcoussis, FRANCE, LPEM COLLABORATION
One promising strategy for the development of nanoscale resonant spin sensors is to measure the spin-dependent photo-current in Quantum Dots (QDots)
containing spin-dependent recombination centers. To reach single spin sensitivity will require measurements of the photo-conductance of single QDots. We
present here an experimental study of the conductance and photo-conductance of single HgSe QDots as function of drain and gate voltage. The evolution
of the differential conductance dI/dV spectrum with the gate voltage demonstrates that single HgSe QDots are forming the junction. The amplitude of the
gap measured in the differential conductance spectrum changes with the occupation level. A large inter-band gap, 0,85eV, is observed for the empty QDot,
a smaller intra-band gap 0,25eV is observed for the doubly occupied QDot. These gap energies are consistent with the values extracted from the optical
absorption spectrum. Upon illuminating the QDot junction, we show that the photo-conductive signal produced by this single QDot can be measured with a
simple demodulation method.
1 ANR grant QUANTICON 10-0409-01 / DIM Nano-K / Chinese Scholarship Council
4:06PM C36.00009 Single electron capacitance spectroscopy of ultra clean quantum dots in
high magnetic field , NEAL STALEY, RAYMOND ASHOORI, Massachusetts Institute of Technology, KEN WEST, KIRK BALDWIN, LOREN
PFEIFFER, Princeton University Single quantum dots are mesoscopic semiconducting islands with a tunable occupation number. Interestingly, at low density
and magnetic field, they are best described as artificial atoms with weakly interacting electrons, while at high density and field they should show the mesoscopic
analog of bulk collective behavior such as the fractional quantum Hall effect. However observing collective behavior in quantum dots has been non trivial due to
the extreme difficulty fabricating sufficiently high quality devices. We study the electron addition spectroscopy of ultra clean quantum dots using a capacitance
technique. We measure the magnetic field dependence of the ground state energy from a completely depopulated dot, up to large electron number. We find
both the expected non-interacting Fock-Darwin like behavior, as well as deviations suggestive of more novel physics.
4:18PM C36.00010 Impedance measurement of Cobalt doped ZnO Quantum dots. , RAM TIWARI,
AMRIT KAPHLE, PARAMESWAR HARI, Univ of Tulsa We investigated structural, thermal and electrical properties of ZnO Quantum dots grown by
precipitation method. QDs were spin coated on ITO and annealed at various temperatures ranging from 1000 C to 300 0 C. ZnO QDs were doped with cobalt
for concentration ranging from 0-15%. XRD measurement showed increase in bond length, strain, dislocation density and Cell volume as the doping level varied
from 0% to 15%. Impedance Spectroscopy measurements represented by Cole-Cole plot showed reduction in resistance as the cobalt doping concentration
increased from 0-15%. Thermal activation energy was obtained by plotting resistivity Vs temperature for doped samples at temperatures from 1000 C to 3000 C.
The thermal activation energy decreased from 85.13meV to 58.21meV as doping increased from 0-15%. Relaxation time was extracted by fitting data to RC
model. Relaxation time varied from 61.57 ns to 3.76 ns as the cobalt concentration increased from 0% to 15%. We will also discuss applications of cobalt
doped ZnO QDs on improving conversion efficiency of solar cells.
4:30PM C36.00011 Defect states and charge transport in quantum dot solids1 , NICHOLAS BRAWAND,
MATTHEW GOLDEY, Institute for Molecular Engineering, University of Chicago, MARTON VOROS, Materials Science Division, Argonne National Laboratory,
GIULIA GALLI, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory Defects at the
surface of semiconducting quantum dots (QD) give rise to electronic states within the gap, which are detrimental to charge transport properties of QD devices.
We investigated charge transport in silicon quantum dots with deep and shallow defect levels, using ab initio calculations and constrained density functional
theory.[1] We found that shallow defects may be more detrimental to charge transport than deep ones, with associated transfer rates differing by up to 5 orders
of magnitude for the small dots (1-2 nm) considered here. Hence our results indicate that the common assumption that the ability of defects to trap charges is
determined by their position in the energy gap of the QD, is too simplistic, and our findings call for a reassessment of the role played by shallow defects in QD
devices. Overall, our results highlight the key importance of taking into account the atomistic structural properties of QD surfaces when investigating transport
properties. [1] N. P. Brawand, Matthew B. Goldey, Marton Voros, and Giulia Galli, submitted
1 Center
for Hierarchical Materials Design, funded by National Institute of Standards and Technology 70NANB14H012; Center for Advanced Solar
Photophysics, funded by the U.S. Department of Energy (DOE); and U.S. DOE, Contract No. DE-AC02-06CH11357
4:42PM C36.00012 Tailoring the electronic properties of semiconducting nanocrystal-solids:

InAs embedded in SnSx matrices1 , EMILIO SCALISE, STEFAN WIPPERMANN, Max Planck Inst fuer Eisenforschung GmbH, GIULIA
GALLI, DMITRI V. TALAPIN, The University of Chicago Recent advances in wet chemical techniques enable the facile synthesis of nanocrystals (NCs) and
their assembly into complex solid structures (NC-solids), offering exciting prospects for solar energy conversion, light emission and electronic applications. The
properties of these composites are strongly determined by structural details at the NC/matrix interface and the composition of the embedding matrix. We
carried out a systematic study of the interaction between InAs NCs and SnSx matrices using a grand canonical ab initio thermodynamics approach to identify
general trends for the stability of structural motifs possibly occurring at the NC/matrix interface. The resulting models have been used as a basis for ab initio
molecular dynamics calculations to investigate the impact of different mass densities and stoichiometries on the internal matrix structure and the NC-solids
electronic properties. We demonstrate that both the NC-matrix interface and the internal regions of the matrix show complex structural features, depending
on specific synthesis conditions. Thus to obtain a detailed understanding of experimental data it is necessary to take into account such complex interfacial and
matrix-internal structures beyond simplified NC-solid models.
1 S. W. acknowledges BMBF NanoMatFutur grant 13N12972
4:54PM C36.00013 Band transport of PbS quantum dot superlattices , YUN LIU, NOLAN PEARD, JEFFREY
GROSSMAN, Massachusetts Institute of Technology The efficiency of PbS based quantum dot (QD) photovoltaics (PV) has risen to the current record
of 11.3%. However, continued increase in QDPV efficiency requires substantial improvements in the electronic transport within QD films. Recent reports of
bandlike transport in QD superlattices have been shown to enhance carrier mobility due to increased coupling and reduced energetic disorder. In this work, we
systematically investigated the effects of ligands and packing geometry on the transport properties of PbS QD superlattices. Treating each QD as a pseudo-atom,
conductivities were calculated using density functional theory and Boltzmann transport theory as a function of their various lattice arrangements. Our results
show that shorter atomic ligands enhance transport properties compared to longer organic ligands. We also find that higher packing density does not always
increase the conductivity; rather the specific coupling facet is also important. Coupling through {100} facet in the simple cubic lattice enhances the conductivity
by around 50% compared to coupling through {111} facet in body centered cubic configuration. The improved understanding allows us to design superlattice
based devices that further enhance the carrier mobilities and improve the PV efficiency
5:06PM C36.00014 Seeing the strongly-correlated zero-bias anomaly in double quantum dot
measurements1 , RACHEL WORTIS, Trent University, JOSHUA FOLK, SILVIA LUESCHER, University of British Columbia, SYLVIA LUYBEN, Trent
University The combination of disorder and interactions generally leads to a suppression in the single-particle density of states in bulk electronic systems.
Numerical studies of the Anderson-Hubbard model point to a unique zero-bias anomaly in strongly correlated materials with a width proportional to the inter-site
hopping amplitude t. A zero-bias anomaly with the same parameter dependence also appears in ensembles of two-site systems. We describe how this zero-bias
anomaly in two-site systems is reflected in existing data from double quantum dots, and we propose a method to see the zero bias anomaly explicitly, emphasizing
that it is a unique signature of the presence of strong correlations.
1 Supported by NSERC of Canada

Session C37a DMP: Dielectric and Ferroelectric Oxides I 383 -
2:30PM C37a.00001 Ferroelectric oxide thin films for advanced energy applications , SANGHAN
LEE, Gwangju Institute of Science and Technology Ferroelectrics are considered as promising photoanode materials because their high built-in-potential due
to their spontaneous polarizations can largely enhance the separation and drift of photo-generated carriers. Especially, among ferroelectrics, BiFeO3 has different
spontaneous polarizations and ferroelectric domain structure depending on the crystallographic orientations, so it is of great significance to clarify the direct
relationship between photocatalytic properties, spontaneous polarizations and ferroelectric domain structures. However, the photocatalytic properties of epitaxial
BiFeO3 thin film photoanodes with different crystallographic orientations and subsequently different ferroelastic domain structures have not been systematically
studied yet. Furthermore, the effect of ferroelectric switching on the PEC properties of epitaxial BiFeO3 thin film photoanodes has not been identified.
Considering the above, in this study, the most enhanced photocatalytic performances of our BiFeO3 thin film photoanodes showed in the (111)pc BiFeO3 thin
film photoanode, due to its high spontaneous polarization and mono-variant domain structure, which was approximately a 5.3 times larger photocurrent density
at 0 V vs. Ag/AgCl and a 0.180 V shift in the onset potential in comparison with the (001)pc BiFeO3 thin film photoanode in the downward polarization.
Furthermore, ferroelectric polarization switching in the (111)pc BiFeO3 thin film photoanode caused an approximate change of 8,000% in the photocurrent
density at 0 V vs. Ag/AgCl and 0.330 V shift in the onset potential. We believe that domain-engineered ferroelectric materials can be used as an effective
charge separation and collection layer for effective solar water splitting photoanodes.
3:06PM C37a.00002 Visualization of GHz Acoustic Wave in LiNbO3 by Microwave Impedance
Microscopy , LU ZHENG, Department of Physics , Univ of Texas at Austin, HUI DONG, Department of Electrical & Computer Engineering, Univ of
Texas at Austin, XIAOYU WU, YEN-LIN HUANG, Department of Physics , Univ of Texas at Austin, WEIDA WU, Department of Physics and Astronomy,
Rutgers University, ZHENG WANG, Department of Electrical & Computer Engineering, Univ of Texas at Austin, KEJI LAI, Department of Physics , Univ
of Texas at Austin Acoustic wave devices based on piezoelectric materials play a key role in the modern information technology and the research field of
phononic metamaterials. High-resolution real-space mapping of the phononic modes is therefore of fundamental importance for the understanding of scattering,
diffraction, and localization of the acoustic waves. To date, however, it has been challenging to directly image the GHz-range acoustic properties in piezoelectrics.
Using a microwave impedance microscope (MIM), we demonstrate the ability to visualize the interference pattern of GHz acoustic waves in periodically poled
lithium niobate (PPLN) samples, where the domain walls serve as good reflectors of the elastic deformation. The constructive and destructive interference
regions exhibit different loss in the microwave images, which can be simulated by finite-element analysis of the PPLN samples. Our results pave the way to
locally probe various phenomena of sound waves in phononic materials by nanoscale electromagnetic imaging.
3:18PM C37a.00003 Measurement of Surface Acoustic Wave Resonances in Ferroelctric Do-

mains by Microwave Microscopy1 , SCOTT JOHNSTON, YONGLIANG YANG, Stanford University, YONGTAO CUI, University of
California Riverside, ERIC YUE MA, Stanford University, JIAN ZHOU, MINGHUI LU, YAN-FENG CHEN, Nanjing University, ZHI-XUN SHEN, Stanford
University Surface acoustic wave (SAW) devices made from ferroelectric materials are commonly used as radio frequency filters and delay lines in modern
wireless devices. These devices can make use of the reflection of SAWs from ferroelectric domain walls. Here, we report on the measurement of SAW resonances
within a closed domain in the ferroelectric LiTaO3 via scanning Microwave Impedance Microscopy (sMIM). The sMIM probe is used for both SAW generation
and measurement, allowing contact-less measurement within a mesoscopic structure. Measurements taken at different microwave frequencies demonstrate the
expected wavelength dependence of the SAW patterns and agree with literature values for SAW velocity. This ability to map the surface acoustic wave patterns
could be coupled with the well established ability to pattern ferrolectric domains via applied voltage on the same instrument to allow for rapid prototyping of
novel SAW devices such as domain wall based wave-guides and couplers.
1 NSF
3:30PM C37a.00004 Room Temperature Ferroelectricity and Photovoltaic Effect in Atomic

Layer Deposited SnTiOX Thin Films , R. AGARWAL, Y. SHARMA, Univ. of Puerto Rico, S. CHANG, Univ. of Illinois at Chicago,
S. NAKHMANSON, Univ. of Connecticut, C. TAKOUDIS, Univ. of Illinois at Chicago, R. KATIYAR, Univ. of Puerto Rico, S. HONG, 1) Argonne
National Laboratory, 2) KAIST We have studied ferroelectricity and photovoltaic effects in atomic layer deposited 40 nm thick SnTiOX films. These films
showed well-defined and repeatable polarization hysteresis loops at room temperature, as detected by polarization versus electric field (P-E) and field cycling
measurements. A photo-induced enhancement in ferroelectricity was also observed as the spontaneous polarization increased under white-light illumination,
indicating photoferroelectric nature of SnTiOX films. Interestingly, we observed ferroelectric photovoltaic behavior in these films under the illumination of wide
spectrum of light, from visible to ultraviolet regions. A short circuit current of 3 micro Amp. and open circuit voltage of 0.12 V were observed under visible
light, while these values were found to be slightly lower in ultraviolet illumination. Though, the origin of ferroelectricity is not very clear yet, but we believe
that either the formation of non-centrosymmetric crystalline phases in the film matrix during the growth or presence of charged defects in non-stoichiometric
SnTiOX could be the possible reasons. Our study provides a way to develop green ferroelectric SnTiOx thin films, which are compatible to semiconducting
processes, and can be used for various ferroelectric applications.
3:42PM C37a.00005 Lifshitz invariants from ab initio lattice dynamics1 , ANDREA SCHIAFFINO, MASSIM-
ILIANO STENGEL, ICMAB-CSIC The interaction between different order parameters is vital to explain the emergence of new functionalities (hybrid improper
ferroelectricity, magnetoelectricity) in multiferroic systems. While considerable theoretical efforts have been directed in the past at studying couplings (e.g.
trilinear or biquadratic) that occur in a homogeneous sample, recent research has revealed an increasing number of cases where the interesting physics emerges
from inhomogeneities in some order parameter (e.g. flexoelectricity, domain walls), rather than the uniform bulk phase itself. These are usually described in
phenomenological theories via symmetry-allowed gradient-mediated terms, the so-called Lifshitz invariants. Here I will present a general method to calculate
such couplings ab initio, within the framework of density-functional perturbation theory. I will start with a brief overview on the most challenging aspects of these
calculations, i.e. how to deal with the breakdown of the translational symmetry, and with the unusual electrostatic effects that occur in such a regime. Next, I
will demonstrate this strategy in practice by presenting calculations of the most relevant gradient coefficients involving strain, octahedral tilts and polarization
in ferroelastic SrTiO3 .
1 MINECO-Spain through Grants No. FIS2013-48668-C2-2-P and No. SEV-2015-0496, and by Generalitat de Catalunya (Grant No. 2014SRG301)
3:54PM C37a.00006 Weak ferromagnetism and short range polar order in NaMnF3 thin films 1
, AMIT KC, University of California Santa Cruz, PAVEL BORISOV, West Virginia University, VLADIMIR SHVARTSMAN, University Duisburg-Essen, DAVID
LEDERMAN, University of California Santa Cruz The orthorhombically distorted perovskite NaMnF3 has been predicted to become ferroelectric if an a =
c distortion of the bulk Pnma structure is imposed. In order to test this prediction, NaMnF3 thin films were grown on SrTiO3 (100) single crystal substrates
via molecular beam epitaxy. The best films were smooth and single phase with four different twin domains. In-plane magnetization measurements revealed the
presence of antiferromagnetic ordering with weak ferromagnetism below the Neel temperature TN = 66 K. For the dielectric studies, NaMnF3 films were
grown on a 30 nm SrRuO3 (100) layer used as a bottom electrode grown via pulsed laser deposition. The complex permittivity as a function of frequency
indicated a strong Debye-like relaxation contribution characterized by a distribution of relaxation times. A power-law divergence of the characteristic relaxation
time revealed an order-disorder phase transition at 8 K. The slow relaxation dynamics indicated the formation of super-dipoles (superparaelectric moments) that
extend over several unit cells, similar to polar nanoregions of relaxor ferroelectrics.
1 This work was supported by the National Science Foundation (grant 1434897) and the WVU Shared Research Facilities at West Virginia University.
4:06PM C37a.00007 Lack of ferroelectricity in PbTiO3 at high pressures1 , R.E. COHEN2 , MUHTAR
AHART, Extreme Materials Initiative, GL, Carnegie Institution, RUSSELL J. HEMLEY, Dept. Civil Environment Engineering, George Washington Univ. and
LLNL The classic ferroelectric PbTiO3 continues to surprise. It was believed that ferroelectrics would become paraelectric under pressure, and this was
observed in Raman experiments on PbTiO3 . [1] We predicted a morphotropic phase transition under pressure [2] and verified it experimentally. [3] At higher
pressures it become paraelectric, but DFT [4, 5] predicted higher pressure ferroelectricity, and this seemed confirmed by experiments. [6] New Second Harmonic
Generation (SHG) measurements on PbTiO3 to 100 GPa and down to 10 K find no evidence for ferroelectricity above 20 GPa. Our DFT computations show
centrosymmetric I4mcm as most stable from 20-90 GPa; I4mcm is the ground state of SrTiO3 , and the rotations quench the polar instability. We predict a
polar I4cm structure above 90 GPa, but the double well depth is very small. [1] J. Sanjurjo et al., PRB 28, 7260 (1983). [2] Z. Wu and R. Cohen, PRL, 037601
95 (2005). [3] M. Ahart et al., Nature 451, 545 (2008). [4] I. A. Kornev and L. Bellaiche, Phase Transitions 80, 385 (2007). [5] I. A. Kornev et al., PRL 95
196804 (2005). [6] P. E. Janolin et al., PRL 101 237601 (2008).
1 This work has been supported by the US ONR, ERC Advanced grant ToMCaT, EFREE, CDAC, NSF and the Carnegie Institution for Science.
2 and LMU Munich
4:18PM C37a.00008 Evidence for a Berezinskii-Kosterlitz-Thouless phase in ferroelectric thin-
films1 , YOUSRA NAHAS, SERGEI PROKHORENKO, University of Arkansas, IGOR KORNEV, CentraleSupelec, France, LAURENT BELLAICHE, University
of Arkansas The Berezinskii-Kosterlitz-Thouless (BKT) theory, discovered more than 40 years ago, has propelled the notion of topological phase transition,
and has a venerable history and a seminal impact upon condensed matter physics and other areas in physics. So far, the question of whether low-dimensional
ferroelectrics would manifest BKT physics has been eluded. Our work aims at bridging this gap as it focuses on the investigation of the critical properties of
ferroelectric thin-films, namely BaTiO3 under tensile strain. Using Monte Carlo simulations of a first-principles-based effective Hamiltonian scheme as well as
scaling, symmetry, and topological arguments, we find that an intermediate critical BKT phase underlain by quasi-continuous symmetry emerges between the
ferroelectric phase and the disordered paraelectric one. This overlooked intermediate phase supports quasi-long-range order reflected in the algebraic decay of
the correlation function and sustained by the existence of neutral bound pairs of vortices and antivortices, in accordance with defining characteristics of a BKT
phase. Our results therefore highlight the subtle, fundamental richness of low-dimensional ferroelectrics and widen the realm of BKT transitions.
1 Y.N.and L.B. thank the support of ARO grant W911NF-16-1-0227 and S.P. acknowledges the DARPA grant HR0011-15-2-0038 (under the MATRIX
program).
4:30PM C37a.00009 Fluctuations and topological defects in proper ferroelectric crystals1 , SERGEI
PROKHORENKO, YOUSRA NAHAS, LAURENT BELLAICHE, Physics Department and Institute for Nanoscience and Engineering, University of Arkansas In
this work we use a combination of homotopy theory and first-principles-based effective Hamiltonian simulations to investigate the stability of topological defects
in proper ferroelectric crystals. Taking BaTiO3 as a model example, we show that, despite a nearly trivial topology of the order parameter space, these materials
can exhibit stable topological point defects in their tetragonal polar phase and stable topological line defects in their orthorhombic polar phase. Stability of such
defects originate from a novel mechanism of topological protection related to finite- temperature fluctuations of local dipoles.
1 This work is financially supported by DARPA grant HR0011-15-2-0038 and ARO grant W911NF-12-1-0085
4:42PM C37a.00010 Structural Phase Diagram and Size-Dependent Electrical Polarization in

Freestanding SrTiO3 Nanoparticles , HAN ZHANG, SIZHAN LIU, New Jersey Inst of Tech, MEGAN SCOFIELD, STANISLAUS WONG,
State University of New York at Stony Brook, XINGUO HONG, Stony Brook University, VITALI PRAKAPENKA, ERAN GREENBERG, Center for Advanced
Radiation Sources, University of Chicago, TREVOR TYSON, New Jersey Inst of Tech The bulk phase of the classic perovskite SrTiO3 (STO) is paraelectric
and exhibits a structural phase transition at a pressure P6 GPa at room temperature. Understanding the structural phase diagram of nano scale STO has
important implications on the basic physics and applications of the general class of oxide perovskites. Previous research indicated a stable polar state in STO over
a wide pressure range with small particle size. We have established a size-dependent phase diagram of STO. Meanwhile, we have further investigated polarization
properties with freestanding STO nanoparticles with experimental methods and modeling. This work is supported by DOE Grant DE-FG02-07ER46402.
4:54PM C37a.00011 Temperature dependence of Ti 1s near-edge spectra in Ti-based per-

ovskites: theory and experiment , ERIC SHIRLEY, ERIC COCKAYNE, BRUCE RAVEL, JOSEPH WOICIK, NIST Ti 1s near-edge
spectra (around 4970 eV) in SrTiO3 and PbTiO3 reveal electric-dipole and quadrupole transitions to Ti 3d, 4p and mixed 3d-4p states. Crystal field-split
pre-edge features attributed to 1s3d transitions are small compared to the main edge jump at the onset of the Ti 4s/4p continuum. Pre-edge and subsequent
near-edge features are predicted to be weaker than what is observed, unless one accounts for ferroelectric polarization in PbTiO3 and thermal motion in both
compounds. Using density-functional theory molecular dynamics simulations at various temperatures (including sampling two phases of PbTiO3 ), we capture
the statistically averaged root-mean-square deviations of Ti4+ ions from the centers of their oxygen cages. By sampling appropriate snapshots of atomic
configurations and averaging Ti 1s absorption spectra computed within a Bethe-Salpeter Equation framework, we obtain absorption spectra that agree well with
experiment [ R.V. Vedrinskii et al., J. Phys. IV France 7, C2-107 (1997), J.C. Woicik et al., Phys. Rev. B 75, 140103(R) (2007)], including details related to
ferroelectric polarization, phase transitions, and fluctuations of atomic coordinates.
5:06PM C37a.00012 Scaling of SrTiO3 growth rates of using hybrid molecular beam epitaxy ,
JASON LAPANO, MATTHEW BRAHLEK, LEI ZHANG, ROMAN ENGEL-HERBERT, Pennsylvania State University Perovskites exhibit a wide range of
desirable properties, including ferroelectricity, ferromagnetism, as well as transport properties ranging from superconductivity to Mott-like behavior. However,
deposition is plagued by notoriously slow growth rates, as well as a high sensitivity to nonstoichiometric defects. In this work, we have been able to mitigate these
barriers for SrTiO3 films grown using hybrid molecular beam epitaxy (HMBE). In HMBE, one of the cations is supplied via a volatile metalorganic precursor.
This allows for the development of a stoichiometric growth window, similar to those seen in GaAs and to replicate the fast deposition rates achievable in
GaAs growth. In-situ reflection high energy electron diffraction was used to assess film stoichiometry and efficiently determine the limits of the growth window.
A series of SrTiO3 films were grown on LSAT substrates at rates ranging from 25 nm/h to 500 nm/h. I will present x-ray diffraction, atomic force microscopy,
and electron microscopy images to show homoepitaxial SrTiO3 films are indistinguishable from the bulk substrate, even at these accelerated growth rates.
5:18PM C37a.00013 A unified view of the substitution-dependent antiferrodistortive phase

transition in SrTiO3 , ERIC MCCALLA, JEFF WALTER, CHRIS LEIGHTON, University of Minnesota The cubic-to-tetragonal antiferrodistortive
transition at 105 K in the most widely studied perovskite, SrTiO3 , is perhaps the preeminent example of a second-order structural phase transition. Extensive
investigations since the 1960s have tracked the softening of the phonon mode associated with this transition, and the interplay with incipient ferroelectricity and
superconductivity. Lesser known is that modest ionic substitutions vary the transition temperature (Ta ) over a remarkable range in SrTiO3 , from 0 K to above
ambient, the trends being difficult to understand based on simple ionic radii or tolerance factor ideas. In addition to providing new data on the thermodynamics
of the transition via specific heat, we present here the first quantitative rationalization of the trends in Ta with substitution in SrTiO3 . We emphasize the
importance of ionic valence mismatch, using bond valence concepts to establish a new parameter, <4 >, exhibiting a universal linear dependence with Ta for
all known substitutions. This provides the first unified view of the substituent-dependent Ta in SrTiO3 , deepens our understanding of the phase transition
(including a theoretical maximum in the rate of Ta suppression), and demonstrates predictive power via a simply computed parameter.

Session C37b DCMP: Theory of Quantum Critical and non-Fermi Liquid Behavior 384 - Andriy
Nevidomskyy, Rice University
2:30PM C37b.00001 Superconductivity and bad metal behavior near a nematic quantum criti-
cal point , SAMUEL LEDERER, Massachusetts Inst of Tech-MIT, YONI SCHATTNER, EREZ BERG, Weizmann Institute, STEVEN KIVELSON, Stanford
University Using determinantal quantum Monte Carlo for systems of size up to 24 24, we compute the properties of a lattice model with spin 12 itinerant
electrons tuned through a quantum phase transition to an Ising nematic phase. We find that the nematic fluctuations induce superconductivity with a broad
dome in the superconducting Tc enclosing the nematic quantum critical point. For temperatures above Tc , we see strikingly non-Fermi liquid behavior of
the electron spectral properties including a nodal - anti nodal dichotomy reminiscent of that seen in high Tc cuprates - and bad metal behavior of the
conductivity.
2:42PM C37b.00002 Finite temperature properties of non Fermi liquid state in the Anderson-
Hubbard model , ANAMITRA MUKHERJEE, National Institute of Science Education and Research, NIRAVKUMAR D. PATEL, NITIN KAUSHAL,
ADRIANA MOREO, ELBIO DAGOTTO, The University of Tennessee We employ a recently developed many-body technique to study the half filled Anderson-
Hubbard model at arbitrary Hubbard repulsion U and disorder strength V and at finite temperature. Using finite systems, we establish a quantum percolation
threshold for the disorder induced metallization of Mott insulators, and map out the metallic regime as a function of temperature, disorder, and Hubbard
repulsion. We thereby capture the continuous quantum phase transition between a Mott state and a non Fermi liquid metal. This metal shows scaling behavior
of resistivity with temperature (as T ). We further find a continuum of values for the scaling exponent in the metallic regime, as a function of disorder and
interaction strength, in essence making it tunable. We discuss the properties of the disorder induced bad metal in the context of the charge glass metallic state
that can occur in the vicinity of a quantum critical point.
2:54PM C37b.00003 Finite Conductivity without Momentum Relaxation and Violation of

Charge Diffusion Bounds in Lifshitz Holography1 , BRANDON LANGLEY, PHILIP PHILLIPS, University of Illiniois at Urbana-
Champaign We compute and analyze the optical conductivity at finite chemical potential in a holographic Lifshitz geometry using the Einstein-Dilaton-Maxwell
action. From the exact expression for the DC conductivity, we find that for a dynamical exponent z 6= 1, the conductivity is finite, despite the system exhibiting
translational invariance. This indicates that interactions alone are sufficient for generating finite conductivities even in systems without momentum relaxation.
We confirm our result by computing the conductivity numerically and find it does not take a Drude form, indiciating our model represents an incoherent metal.
Our exact computation of the charge diffusivity reveals it is possible to violate the Hartnoll diffusivity bound, where we use the butterfly velocity as the proposed
characteristic velocity in our model.
1 NSF DMR-1461952
3:06PM C37b.00004 Level Statistics of the Sachdev-Ye-Kitaev Model , YI-ZHUANG YOU, Harvard University,
ANDREAS LUDWIG, CENKE XU, University of California, Santa Barbara We consider the Sachdev-Ye-Kitaev (SYK) model as an effective theory arising
at the zero-dimensional boundary of a many-body localized, Fermionic symmetry protected topological (SPT) phase in one spatial dimension. The Fermions
at the boundary are always fully interacting. We find that the boundary is thermalized and investigate how its boundary anomaly, dictated by the bulk SPT
order, is encoded in the quantum chaotic eigenspectrum of the SYK model. We show that depending on the SPT symmetry class, the boundary many-body
level statistics cycle in a systematic manner through those of the three different Wigner-Dyson random matrix ensembles with a periodicity in the topological
index that matches the interaction-reduced classification of the bulk SPT states. We consider all three symmetry classes BDI, AIII, and CII, whose SPT phases
are classified in one spatial dimension by Z in the absence of interactions. For symmetry class BDI, we derive the eight-fold periodicity of the Wigner-Dyson
statistics by using Clifford algebras.
3:18PM C37b.00005 Local criticality, diffusion and chaos in generalized Sachdev-Ye-Kitaev

models , YINGFEI GU, XIAO-LIANG QI, Stanford Univ, DOUGLAS STANFORD, IAS The Sachdev-Ye-Kitaev model is a (0 + 1)-dimensional model
describing Majorana fermions or complex fermions with random interactions. This model has various interesting properties such as approximate local criticality
(power law correlation in time), zero temperature entropy, and quantum chaos. In this article, we propose a higher dimensional generalization of the Sachdev-
Ye-Kitaev model, which is a lattice model with N Majorana fermions at each site and random interactions between them. Our model can be defined on arbitrary
lattices in arbitrary spatial dimensions. In the large N limit, the higher dimensional model preserves many properties of the Sachdev-Ye-Kitaev model such as
local criticality in two-point functions, zero temperature entropy and chaos measured by the out-of-time-ordered correlation functions. In addition, we obtain
new properties unique to higher dimensions such as diffusive energy transport and a butterfly velocity describing the propagation of chaos in space. We mainly
present results for a (1 + 1)-dimensional example, and discuss the general case near the end.
3:30PM C37b.00006 Quantum chaos on a critical Fermi surface , AAVISHKAR PATEL, SUBIR SACHDEV, Harvard
Univ We compute parameters characterizing many-body quantum chaos for a critical Fermi surface without quasiparticle excitations. We examine a theory
of N species of fermions at non-zero density coupled to a U (1) gauge field in two spatial dimensions, and determine the Lyapunov rate and the butterfly
velocity in an extended random-phase approximation. The thermal diffusivity is found to be universally related to these chaos parameters i.e. the relationship
is independent of N , the gauge coupling constant, the Fermi velocity, the Fermi surface curvature, and high energy details.
3:42PM C37b.00007 Solvable model for a dynamical quantum phase transition from fast to
slow scrambling1 , EHUD ALTMAN, University of California - Berkeley, SUMILAN BANERJEE, The Weizmann Institute of Science We propose
an extension of the Sachdev-Ye-Kitaev (SYK) model that exhibits a quantum phase transition from the previously identified non-Fermi liquid (NFL) fixed point
to a Fermi liquid like state, while still allowing an exact solution in a suitable large N limit. The extended model involves coupling the interacting N -site SYK
model to a new set of pN peripheral sites with only quadratic hopping terms between them. The conformal fixed point of the SYK model remains a stable
low energy phase below a critical ratio of peripheral sites pc that depends on the fermion filling n. The scrambling dynamics throughout the non-Fermi liquid
phase is characterized by a universal Lyapunov exponent 2T in the low temperature limit, however the temperature scale marking the crossover to the
conformal regime vanishes continuously at the critical point pc . The residual entropy at T 0, non zero in the NFL, also vanishes continuously at the critical
point. For p > pc the quadratic sites effectively screen the SYK dynamics, leading to a quadratic fixed point in the low temperature and frequency limit. The
interactions have a perturbative effect in this regime leading to scrambling with Lyapunov exponent T 2 .
1 This work was supported in part by the ERC synergy grant UQUAM
3:54PM C37b.00008 Thermoelectric transport in SYK and holographic models of disordered

non-Fermi liquids , WENBO FU, RICHARD DAVISON, Department of Physics, Harvard University, YINGFEI GU, Department of Physics, Stanford
University, JENSEN KRISTAN, Department of Physics and Astronomy, San Francisco State University, SUBIR SACHDEV, Department of Physics, Harvard
University We describe charged Sachdev-Ye-Kitaev (SYK) models, which contain complex fermions with q/2-body, Gaussian-random, all-to-all interactions.
A low-energy effective action is derived: it is described by a re-parameterization field, representing energy fluctuations, and a phase field, representing charge
fluctuations. We compute thermoelectric transport properties, and show that they match perfectly with holographic results obtained from black holes with AdS2
horizons and momentum dissipation.
4:06PM C37b.00009 The holographic dual of thermoelectric transport in SYK models , RICHARD
DAVISON, WENBO FU, Harvard University, YINGFEI GU, Stanford University, KRISTAN JENSEN, San Francisco State University, SUBIR SACHDEV, Harvard
University Sachdev-Ye-Kitaev (SYK) models are models of fermions with infinite-ranged, random interactions. These models exhibit compressible, metallic
states with no quasiparticle excitations. I will show that relations between the thermoelectric conductivities of these states are quantitatively the same as
those found by studying charged black holes with AdS2 geometries near their event horizon. This is evidence that, at low energies, SYK models have a dual,
holographic description as a theory of gravity.
4:18PM C37b.00010 Spatial structure of entanglement in a system near a Kondo destruction

quantum critical point1 , CHRIS WAGNER, TATHAGATA CHOWDHURRY, KEVIN INGERSENT, Univ of Florida - Gainesville, JEDEDIAH
PIXLEY, Univ of Maryland We use entanglement entropy as a probe of the ground state of the pseudogap Kondo model near a quantum critical point (QCP)
that separates a Kondo-screened phase (reached for impurity-band exchange couplings J > Jc ) from a Kondo-destroyed or local-moment phase (J < Jc ). The
impurity contribution to the entanglement entropy between a region of radius R around the magnetic impurity and the rest of the semimetallic host reveals a
characteristic length scale R that distinguishes a regime R R of maximal critical entanglement from one R R of weaker entanglement. In contrast to
the conventional case of a metallic host, entanglement in the Kondo phase remains nonzero for R R , suggesting that the Kondo screening cloud is infinite.
In the local-moment phase, the strong entanglement for R R evidences a dynamical Kondo effect, but the entanglement decreases toward zero for R R .
Within each phase, the impurity entanglement entropy computed via the numerical renormalization group is well described as a universal function of R/R .
The value of R diverges on approach to the QCP like |J Jc | , where is the correlation length exponent, leading to maximal entanglement extending
throughout the entire system.
1 Work at U. Florida supported by NSF-DMR grant 1508122
4:30PM C37b.00011 Particle-vortex symmetric liquid , MICHAEL MULLIGAN, University of California Riverside The
magnetic field-tuned superconductor-insulator transition in disordered films is a fascinating example of a quantum phase transition. A useful framework for its
description involves dirty Cooper-pair bosons that undergo a continuous order-disorder transition. Particle-vortex duality implies an alternative description in
terms of field-induced vortices that likewise undergo a second-order transition. A recent experiment by Breznay et al. indicates that the transition is self-dual:
this implies the Cooper-pair bosons and field-induced vortices have identical dynamics at the transition. How can this be? Cooper-pair bosons carry electrical
charge, while vortices are neutral. In this talk, Ill describe an effective theory that is manifestly self-dual and discuss a few of its implications, which include
a prediction of approximately equal (diagonal) thermopower and Nernst signal at the transition with a deviation parameterized by the measured electrical Hall
effect. In addition, Ill discuss how this theory is related to recent theoretical progress in our understanding of bosonization in 2+1 dimensions and new ideas
for the theoretical description of the half-filled Landau level of the two-dimensional electron gas.
4:42PM C37b.00012 Berry Phase in in Fermi and Non-Fermi Liquids , JING-YUAN CHEN, Stanford University,
DAM T. SON COLLABORATION In the recent year it has been realized that Berry phase is a unified theme underlying a lot of interesting physics, such
as anomalous Hall effect, chiral anomaly transport etc. However, much of the discussions of Berry phase were based on the picture of non-interacting single
fermions. We want to justify which Berry phase properties survive upon the inclusion of interactions, and whether there are new effects arising from interactions.
We first consider Fermi liquids and show, from quantum field theory, that Landaus low energy kinetic formalism can be extended to incorporate Berry phase.
Next we consider certain non-Fermi liquids and show certain transport properties are given purely by the Berry phase and are not mixed up by the mysterious
nature of excitations in non-Fermi liquids.
4:54PM C37b.00013 Controlling Feynman diagrammatic expansions: physical nature of the

pseudo gap in the two-dimensional Hubbard model1 , WU WEI, MICHEL FERRERO, ANTOINE GEORGES, Ecole Polytech-
nique, EVGENY KOZIK, Kins College London We introduce a method for summing Feynmans perturbation series based on diagrammatic Monte Carlo
that significantly improves its convergence properties. This allows us to investigate in a controllable manner the pseudogap regime of the Hubbard model and
to study the nodal/antinodal dichotomy at low doping and intermediate coupling. Marked differences from the weak coupling scenario are manifest, such as
a higher degree of incoherence at the antinodes than at the hot spots. Our results show that the pseudogap and reduction of quasiparticle coherence at the
antinode is due to antiferromagnetic spin correlations centered around the commensurate (, ) wavevector. In contrast, the dominant source of scattering at
the node is associated with incommensurate momentum transfer. Umklapp scattering is found to play a key role in the nodal/antinodal dichotomy.
1 Simons Foundation
5:06PM C37b.00014 Linearly dispersing spinons at the deconfined quantum critical point ,
HIDEMARO SUWA, Department of Physics, The University of Tokyo, ARNAB SEN, Department of Theoretical Physics, Indian Association for the Cultivation
of Science,, ANDERS SANDVIK, Department of Physics, Boston University We have studied the level structure of excitations at the deconfined critical
point separating antiferromagnetic and valence-bond-solid phases in two-dimensional quantum spin systems using the J-Q model as an example. Energy gaps
in different spin (S) and momentum (k) sectors are extracted from imaginary-time correlation functions obtained in quantum Monte Carlo simulations. We find
strong quantitative evidence for deconfined linearly dispersing spinons with gapless points at k = (0, 0), (, 0), (0, ), and (, ), as inferred from two-spinon
excitations (S = 0 and S = 1 states) around these points. We also observe a duality between singlet and triplet excitations at the critical point and inside the
ordered phases, in support of an enhanced symmetry, possibly SO(5).
5:18PM C37b.00015 Effect of disorder on the critical behavior of interacting 3D Dirac and
Weyl semimetals , JOSE GONZALEZ, Instituto de Estructura de la Materia (CSIC), Madrid, Spain We investigate the effect of disorder on the
critical behavior of 3D Dirac and Weyl semimetals with long-range Coulomb interaction. We show that short-range disorder potentials (correlated disorder)
do not destabilize the non-Fermi liquid phase of these systems at strong interaction strength, but they induce in general a decrease of the Fermi velocity that
competes with a significant screening of the interactions. As a consequence of that, we find a line of unstable fixed points (at weak interaction strength) where
the effective couplings of the disorder and the interaction remain scale invariant. At one side of the line, the system flows to a regime with regular Fermi liquid
behavior. At the other side, the disorder plays the dominant role to drive the system towards a phase with vanishing quasiparticle weight. At intermediate
interaction strength, screening effects always prevail, stabilizing a semi-metallic phase with renormalized quasiparticle parameters.

Session C38 DAMOP: Ultracold Atoms: Superfluidity and Matter Wave Interferometry 385 -
Alexey Gorshkov, University of Maryland
2:30PM C38.00001 Controllable friction of dark solitons in Bose-Fermi mixtures , HILARY HURST,
Joint Quantum Institute and Condensed Matter Theory Center, University of Maryland, College Park, DMITRY EFIMKIN, The Center for Complex Quantum
Systems, The University of Texas at Austin, Austin, Texas, VICTOR GALITSKI, Joint Quantum Institute and Condensed Matter Theory Center, University
of Maryland, College Park We study controllable friction in a system consisting of a dark soliton in a one-dimensional Bose gas and a non-interacting,
degenerate Fermi gas. The fermions act as impurity atoms, not part of the original condensate, that scatter off of the soliton. We study semi-classical dynamics
of the dark soliton by treating it as a particle with negative mass, and calculate its friction coefficient. Surprisingly, the amount of friction depends on the
ratio of interspecies (impurity-condensate) to intraspecies (condensate-condensate) interaction strengths. By tuning this ratio, one can access a regime where
the friction coefficient vanishes. We compare our results to experimental regimes and conclude that tunable friction has measurable physical consquences in
experiments with Bose-Fermi mixtures.
2:42PM C38.00002 Sonic Black Hole in multi-component Bose-Einstein condensate1 , SANKALPA

GHOSH2 , PRIYAM DAS3 , INDERPREET KAUR 4 , Physics Department, Indian Institute of Technology Delhi, New Delhi-110016, India Recently, a sonic
Black Hole (sonic BH) configuration has been created experimentally in ultra cold atomic Bose Einstein Condensate (BEC) of Rubidium atoms, where instead
of light it is sound (phonons), which cannot escape. Related Hawking radiation and entanglement between phonons were also studied. We consider such sonic
BH configuration in a multi-component BEC under synthetic gauge fields. We examine the analogue space-time metric for such sonic BH, event horizon to
find out their dependence on the intra- and inter-species interactions and the gauge field. The two-body correlation function between the phonons inside and
outside the event horizon are also analysed.
1 The work is funded by the BRNS, Department of Atomic Energy, Govt. of India under DAE-SRC Outstanding Investigation Award
2 AssociateProfessor
3 Post Doctoral Fellow
4 Graduate (Ph.D.)Student
2:54PM C38.00003 Collective Modes in a Trapped Gas from Second-Order Hydrodynamics

, WILLIAM LEWIS, PAUL ROMATSCHKE, University of Colorado Boulder Navier-Stokes equations are often used to analyze collective oscillations and
expansion dynamics of strongly interacting quantum gases. However, their use, for example, in precision determination of transport properties such as the
ratio shear viscosity to entropy density (/s) in strongly interacting Fermi gases problematic. Second-order hydrodynamics addresses this by promoting the
viscous stress tensor to a hydrodynamic variable relaxing to the Navier-Stokes form on a timescale . We derive frequencies, damping rates, and spatial
structure of collective oscillations up to the decapole mode of a harmonically trapped gas in this framework. We find damping of higher-order modes (i.e.
beyond quadrupolar) exhibits greater sensitivity to shear viscosity. Thus measurement of the hexapolar mode, for example, may lead to a stronger experimental
constraint on /s. Additionally, we find non-hydrodynamic modes not contained in a Navier-Stokes description. We calculate excitation amplitudes of
non-hydrodynamic modes demonstrating they should be observable. Non-hydrodynamic modes may have implications for the hydrodynamization timescale, the
existence of quasi-particles, and universal transport behavior in strongly interacting quantum fluids.
3:06PM C38.00004 A Geometric Theory of Fluctuations in Superfluid Hydrodynamics , AYDIN

KESER, VICTOR GALITSKI, Univ of Maryland-College Park We derive the geometric theory of fluctuations, named after the analogy between general
relativity and the hydrodynamic equations of superfluid flow, to compute the fluctuations in a superfluid and dissipation due to excitations. In this analogy, the
superfluid component gives rise to a curved space-time whereas the normal component (excitations) plays the role of a matter field. We write a Langevin-type
stochastic equation for the two fluid system and find the noise and dissipation in terms of the correlators of the covariant stress-energy operator. We examine
the structure of fluctuations and dissipation in the stationary equilibrium (Minkowski) background and discuss possible implications of our findings for the
hydrodynamic limit of condensed matter systems.
3:18PM C38.00005 Amplitude Excitations in a Symmetry-Breaking Quantum Phase Transi-

tion , MATTHEW BOGUSLAWSKI, BHARATH H M, MARYROSE BARRIOS, MICHAEL CHAPMAN, Georgia Inst of Tech Quantum phase transitions
(QPT) can be characterized using a local order parameter. In a symmetry-breaking phase transition, this order parameter spontaneously breaks one or more of
the symmetries of the Hamiltonian while crossing the quantum critical point (QCP). A spin-1 Bose Einstein condensate, in a single spatial mode, undergoes a
QPT when the applied magnetic field is quenched through a critical value. The transverse spin component is an order parameter characterizing this QPT. It
shares a U(1)SO(2) symmetry with the Hamiltonian, but one of these two symmetries is broken when the system is quenched through the QCP. As a result,
two massless, coupled phonon-magnon modes are present along with a single massive, or Higgs-like mode which has the form of amplitude excitations of the
order parameter. Here, we experimentally characterize this phase transition and the resulting amplitude excitations by inducing coherent oscillation in the spin
population [1]. We further use the amplitude oscillations to measure the energy gap between the ground state and the first excited state for different phases of
the QPT. At the QCP, finite size effects lead to a non-zero gap, and our measurements are consistent with this prediction.
1. T. M. Hoang et al, PNAS, 113, 34, 2016
3:30PM C38.00006 Simulating Infinite Vortex Lattices in Superfluids , LUCA MINGARELLI, ERIC KEAVENY,
RYAN BARNETT, Imperial College London We present an efficient framework to numerically treat infinite periodic vortex lattices in rotating superfluids
described by the Gross-Pitaevskii theory. The commonly used split-step Fourier (SSF) spectral methods are inapplicable to such systems as the standard Fourier
transform does not respect the boundary conditions mandated by the magnetic translation group. We present a generalisation of the SSF method which
incorporates the correct boundary conditions by employing the so-called magnetic Fourier transform. We test the method and show that it reduces to known
results in the lowest-Landau-level regime. Furthermore we extend such results to strong-interaction regimes and to the multicomponent case.
3:42PM C38.00007 Producing flow in a racetrack BoseEinstein condensate atomtronic

circuit1 , BEN ELLER, BRENNAN COHELEACH, Georgia Southern University, CHARLES CLARK, Joint Quantum Institute, MARK EDWARDS, Georgia
Southern University We have studied the flow produced by stirring an ultracold atomtronic system consisting of a gaseous BoseEinstein condensate (BEC)
confined in a racetrack potential. The BEC is assumed to be strongly confined in a horizontal plane by a vertical harmonic trap and, within this plane,
subjected to an arbitrary twodimensional potential. The racetrack potential is made up of two straight parallel channels connected on both ends by semicircular
channels of the same width and (energy) depth as the straightaways. We used the GrossPitaevskii equation to simulate the behavior of the BEC in this
potential when stirred by rotating paddles of various shapes including ellipses and rectangles. The paddle energy height and rotation speed were also varied.
As part of the study we endeavored to find stirring schedules that would lead to smooth flow of the BEC. In this way a complete atomtronic circuit with
nonzero current could be produced. We found a rich variety of topological excitations were produced during the stirring. Here we report the type and number
of such excitations and effect of racetrack shape on their behavior.
1 Supported by NSF grant PHY1413768 and ARO Atomtronics MURI

3:54PM C38.00008 Precision measurement of Big G on the International Space Station1 ,
ELIZABETH ASHWOOD, DOGA MURAT KURKCUOGLU, Georgia Southern University, CHARLES CLARK, Joint Quantum Institute, MARK EDWARDS,
Georgia Southern University Recent measurements of Newtons universal gravitational constant (Big G) using atom interferometric methods have increased
the uncertainty in the value of this important fundamental constant2 . One natural venue for performing a new atom interferometry measurement of Big G
is the Cold Atom Laboratory to be deployed to the International Space Station (ISS) in 2017. We use simulation tools based on the Lagrangian Variational
Methods (LVM) to simulate rapidly a variety of different atominterferometry (AI) schemes that could be implemented in the CAL on the ISS. The atom chip
present in the CAL is capable of producing potentials in Htrap, Ttrap, and Ztrap configurations. We present simulation results for several candidate AI
schemes running in various atomchip potentials with a source mass present and absent. These AI schemes are designed to avoid errors in estimating Big G
due to, among other things, shaking of the ISS and shottoshot variation of the number of atoms in the condensate. We provide an error budget and assess
the feasibility of performing a precision measurement in the CAL.
1 Supported by NSF grant PHY1413768 and ARO Atomtronics MURI

2 See, e.g., S. Schlamminger, Nature 510, 478 (2014)
4:06PM C38.00009 Towards Entangled Atom Interferometry , KISHOR KAPALE, Western Illinois Univ Atom
interferometry is an indispensable tool for ultra-precise metrology of electric, magnetic, and gravitational fields. The resolution available in the standard
atom interferometric schemes is dictated by the standard quantum limit andit scales as 1/ N , where N is the total number of atoms passing through the
interferometer. One can, in principle, increase this resolution by a factor of N if one is able to employ entangled atoms as opposed to uncorrelated atoms
to achieve a resolution that scales as 1/N . This domain of interferometry is popularly known as Heisenberg-limited interferometry (HLI). There have been a
tremendous amount of efforts carried out in the last decade or so towards attaining Heisenberg-limited interferometry with photons. It is natural to think about
parallels for interferometry with entangled states of atoms. It is, however, extremely difficult to obtain entangled states of atoms suitable for atom interferometry.
In this presentation, I intend to discuss the challenges and possible routes to developing entangled atom interferometry using tools of quantum optics that allow
us precise control over atom-light interaction and possible applications of such schemes.
4:18PM C38.00010 Concepts and technology development towards a platform for macroscopic
quantum experiments in space , RAINER KALTENBAEK, Univ of Vienna Tremendous progress has been achieved in space technology
over the last decade. This technological heritage promises enabling applications of quantum technology in space already now or in the near future. Heritage in
laser and optical technologies from LISA Pathfinder comprises core technologies required for quantum optical experiments. Low-noise micro-thruster technology
from GAIA allows achieving an impressive quality of microgravity, and passive radiative cooling approaches as in the James Webb Space Telescope may be
adapted for achieving cryogenic temperatures. Developments like these have rendered space an increasingly attractive platform for quantum-enhanced sensing
and for fundamental tests of physics using quantum technology. In particular, there already have been significant efforts towards ralizing atom interferometry
and atomic clocks in space as well as efforts to harness space as an environment for fundamental tests of physics using quantum optomechanics and high-mass
matter-wave interferometry. Here, we will present recent efforts in spacecraft design and technology development towards this latter goal in the context of the
mission proposal MAQRO.
4:30PM C38.00011 Physics of Hollow Bose-Einstein Condensates1 , KARMELA PADAVIC, University of Illinois
at Urbana-Champaign, KUEI SUN, The University of Texas at Dallas, FRANCES YANG, Smith College, COURTNEY LANNERT, University of Massachusetts,
SMITHA VISHVESHWARA, University of Illinois at Urbana-Champaign We study properties of BECs in spherically symmetric traps that allow the possibility
of deforming the condensate smoothly from a filled sphere to a hollow shell. The deformation undergoes a distinct change in topology in going from a filled
condensate to one with a hollow region. We show that collective modes of BECs reflect such a change and the associated appearance of a new inner boundary.
We show distinct non-monotonic behavior and a dip-like feature in spherically symmetric modes. High angular momentum modes are particularly sensitive to
the topological change as they correspond to surface waves localized to boundaries; the appearance of a new boundary creates a redistribution of nodes and
collective mode structure. The findings are not only relevant to various physical systems that have been discussed in the past in the context of condensate
shells, such as shells in neutron stars and superfluid-Mott structures in optical lattices, but also to a new set of upcoming experiments in NASAs Cold Atomic
Laboratory in which this very tuning between filled and hollow spheres is anticipated.
1 NASA SUB JPL 1553869
4:42PM C38.00012 Quantum Breakup of Higher Order Bright Solitons1 , LINCOLN CARR, Department of
Physics, Colorado School of Mines, Golden, Colorado, USA, CHRISTOPH WEISS, Joint Quantum Centre (JQC) Durham-Newcastle, Department of Physics,
Durham University, Durham, UK Semiclassical mean field theory in the form of the nonlinear Schrodinger equation (NLS) has had incredible success in
modeling the dynamics of repulsive Bose-Einstein condensates (BECs): experimentally observed predictions range from dark solitons to skyrmions. A key
prediction for attractive BECs is the bright soliton. An order-two soliton can be produced in a BEC simply by increasing the interaction strength by a factor
of four, via a Feshbach resonance. The NLS is exactly solvable in this case and predicts a beautiful time-periodic dynamical pattern. Using matrix-product
state methods, we show that such far-from-equilibrium higher order bright solitons exhibit quantum depletion and in fact break up rapidly in the more complete
underlying quantum theory. Such break-up presents a smoking gun signal for emergent phenomena in quantum systems that do not have a semiclassical limit,
and are therefore truly quantum in nature at macroscopic scales. They also indicate a breakdown of semiclassical integrability at a more fundamental quantum
level.
1 Funded by US NSF and UK EPSRC
4:54PM C38.00013 Charge transfer in collision of H+ with Li(1s2 2s,2pz ): TD-MADNESS

approach.1 , F. JAVIER DOMINGUEZ, PREDRAG S. KRSTIC, Stony Brook University We study state-resolved charge transfer processes for H+
collisions with atomic neutral lithium, in its ground and first excited state, in range from 1 to 25 keV/amu. We solve numerically the time-dependent Schrodinger
equation (TDSE), using TD-MADNESS, Time-Dependent version of the Multiresolution Adaptive Numerical Environment for Scientific Simulation [1]. An
advantage of the MADNESS is that the desired local accuracy is input parameter to the calculation and the method adapts the multiresolution representation
of the wavelets to obtain this accuracy. By working with the numerical mesh which adapts to the gradient of the potential, quite large numerical boxes can
be used within realistic computing times. The large size numerical box in MADNESS enables accurate representations of the Rydberg states and continuum,
usually a problem in other TDSE methods. The time evolution is modeled by the Chin-Chen representation of the evolution operator [2]. The atomic Li target
is modeled by frozen-core pseudo-potential while the ion projectile follows a straight line trajectory. We report new benchmark data for charge transfer cross
section to n=2, and 3 states of H from 1s2 2s and 1s2 2pz of Li. Available theoretical and experimental data in the literature are in reasonable agreement with
our results [3]. [1] R. J. Harrison et al., J. Chem. Phys. 121, 11587 (2004). [2] F. J. Dominguez et al., Adv. Quantum Chem. 71, 353 (2015) [3] F. J.
Dominguez and P. S. Krstic, J. Phys. B 49, 195206 (2016).
1 Research supported by CONACyT postdoctoral scholarship.

Session C39 DMP: Fe-based Superconductors: Tunneling and Spectroscopy 386 - Tatiana Webb,
Harvard University
2:30PM C39.00001 Low temperature scanning tunneling microscopy and spectroscopy investi-
gation of FeSe1x Sx single crystals1 , C. DI GIORGIO, A. PUTILOV, E. LECHNER, D. TRAINER, Physics Department, Temple University,
Philadelphia (PA), USA, O.S. VOLKOVA, A.N. VASILIEV, Phys. Faculty, Moscow State University; Inst. of Phys. and Tech., Ural Federal University; National
University of Science and Technology MISiS, Russia, D. CHAREEV, Phys. Faculty, Moscow State University; Inst. of Experimental Minerology, Russian
Academy of Sciences, Russia, G. KARAPETROV, Physics Department, Drexel University, Philadelphia (PA), USA, J.F. ZASADZINSKI, Physics Department,
Illinois Institute of Technology, Chicago (IL), USA, M. IAVARONE, Physics Department, Temple University, Philadelphia (PA), USA FeSe has the simplest
crystal structure among the Fe-based superconductors, and this very simplicity could provide the most appropriate venue of understanding the superconducting
mechanism of Fe-based superconductors. Low temperature scanning tunneling microscopy and spectroscopy measurements on high quality FeSe and S substi-
tuted FeSe single crystals will be presented. Multiband superconductivity, symmetry of the order parameter, role of disorder and vortex matter in this system
will be discussed.
1 Work at Temple University was supported by the U.S. Department of Energy, Oce of Basic Energy Sciences, Division of Materials Sciences and
Engineering under Award DE-SC0004556.
2:42PM C39.00002 Towards a quantitative description of tunneling conductance of supercon-

ductors , ANDREAS KREISEL, ITP, U. Leipzig, Germany, R. NELSON, RWTH Aachen University, Germany, T. BERLIJN, CNMS, Oak Ridge Nat. Lab.,
USA, W. KU, Dept. of Phys. and Astr., Shanghai Jiao Tong U., China, R. ALURU, P. WAHL, H. ZHOU, SUPA, U. St. Andrews, UK, U.R. SINGH, MPI-FKF,
Stuttgart, Germany, S. CHI, R. LIANG, W.N. HARDY, D.A. BONN, Dept. of Phys. and Astr., UBC, Canada, P.J. HIRSCHFELD, Dept. of Physics, U. Florida,
USA, B.M. ANDERSEN, NBI, U. Copenhagen, Denmark Since the discovery of iron-based superconductors, a number of theories have been put forward
to explain the qualitative origin of pairing, but there have been few attempts to make quantitative, material-specific comparisons to experimental results. We
use first principles electronic structure calculations to make predictions for the superconducting gap and calculate the surface wavefunctions within the same
framework. We present a detailed comparison between theory and scanning tunneling experiments for the material LiFeAs, where nonpolar surfaces have allowed
collection of very high resolution data[1]. For the homogeneous system we find that the calculated topographic images show a transition between registered As
and Li lattices as a function of setpoint bias as it is also seen experimentally[2]. We show further that generic weak to intermediate strength impurity potentials
lead to resonances tied to the lower gap edge, and discuss conclusions that can be drawn about the superconducting order parameter from these observations.
[1] S. Chi, et al., Phys. Rev. B 94, 134515 (2016) [2] A. Kreisel, et al., arXiv:1610.00619
2:54PM C39.00003 Spectroscopic-imaging STM studies of superconductivity and nematicity

in FeSe1x Sx , T. HANAGURI, Y. KOHSAKA, K. IWAYA, T. MACHIDA, RIKEN Center for Emergent Matter Science, T. SHIBAUCHI, Department
of Advanced Materials Science, The University of Tokyo, T. WATASHIGE, S. KASAHARA, Y. MATSUDA, Deptartment of Physics, Kyoto University
FeSe1x Sx exhibits electronic nematic order that is suppressed with increasing sulfur content x. The nematic order disappears in the bulk above x 0.17,
whereas superconducting transition temperature Tc = 9 10 K remains almost unchanged [1]. We performed spectroscopic-imaging STM experiments on
FeSe1x Sx to investigate the change in the band structure and the superconducting gap across the nematic quantum critical point at x 0.17. We have found
that anisotropy of the in-plane band structure diminishes with increasing x but survives at least locally even at x >0.17. Superconducting gap is hardly affected
by sulfur doping in the nematic phase but becomes blunt at x >0.17. This result may suggest that superconductivity and nematicity are interrelated. [1] S.
Hosoi et al., PNAS 113, 8139 (2016).
3:06PM C39.00004 Spin Polarised STM study of Magnetism in the non-superconducting par-
ent compound of Iron Chalcogenide Superconductors , CHRISTOPHER TRAINER, CHI MING YIM, PETER WAHL,
University of St Andrews, CHRISTOPHER STOCK, University of Edinburgh, VLADIMIR TSURKAN, ALOIS LOIDL, University of Augsburg Magnetism is
thought to play an important role in the development of the superconductivity in the Iron chalcogenide superconductors. In the parent material, FeTe, the
magnetic phase diagram is very complex with unusual magnetic states developing as a function of excess Iron doping.[1] We have conducted a spin-polarized
scanning tunnelling microscopy study on samples of FeTe with different levels of excess Iron concentrations by in-situ prepared magnetic tips [2,3]. Using a
ferromagnetic tip in an STM in a vector magnetic field, we have been able to map out the magnetic order at the surface on an atomic scale in all three spatial
directions. I will show how the magnetic structure changes locally as well as a function of excess iron doping, and discuss the results in comparison with neutron
scattering. [1] E.Rodriguez et al. Phys. Rev. B 84 064403 [2] M.Enayat et al. Science. 345, 6197, p. 653-656 4 p. [3] U.R.Singh et al. Physical Review. B
91, 16, 161111
3:18PM C39.00005 Impact of iron-site defects on superconductivity in LiFeAs , R. ALURU, P. WAHL,

University of St Andrews, S. CHI, R. LIANG, W. N. HARDY, D. A. BONN, University of British Columbia, A. KREISEL, B. M. ANDERSEN, University
of Copenhagen, U. R. SINGH, Max-Planck-Institut fuer Festkoerperforschung, R. NELSON, Louisiana State University, T. BERLIJN, Oak Ridge National
Laboratory, W. KU, Brookhaven National Laboratory, Shanghai Jiao Tong University, P. J. HIRSCHFELD, University of Florida In iron-based high temperature
superconductors the symmetry of the order parameter still remains a controversial topic where for the same compound sign changing and non sign-changing order
parameters have been proposed theoretically. Among the iron-based superconductors, LiFeAs takes a special role (together with FeSe) by being a stoichiometric
superconductor, minimizing intrinsic scattering. Here, we study engineered iron-site defects in LiFeAs by low temperature scanning tunneling microscopy and
spectroscopy (STM/STS). The tunneling spectra obtained on individual defects show signatures of impurity bound states[1]. A detailed comparison of the
tunneling spectra measured on impurities with theoretical simulations [2] enables us to draw conclusions about the superconducting order parameter in LiFeAs.
Studying Ni, Co, Mn impurities and native defects, we find a continuous evolution from negligible impurity bound states at the smaller gap edge to detectable
states as the scattering potential increases. [1] R. Aluru, et al., PRB 94, 134515 (2016) [2] A. Kreisel, et al., arXiv:1610.00619
3:30PM C39.00006 Point Contact Spectroscopy of Iron Pnictide: Probing Multigap Super-
conductors to Observe Energy Gaps of Ba(1x) Kx Fe2 As2 .1 , LUKE CONOVER, SAMUEL BISCHE, OBERON WACKWITZ,
JOSEPH LAMBERT, University of the Sciences, PENCHENG DAI, CHENGLIN ZHANG, YU SONG, GUOTAI TAN, Rice University , ROBERTO RAMOS,
University of the Sciences Multi-band superconductors, such as the iron pnictides, can exhibit multiple energy gaps depending on the crystal growth conditions
and on which tunneling directions are made accessible by the sample fabrication process. The gaps are often anisotropic with respect to the crystal lattice, with
some gaps predominantly conducting parallel or perpendicular to the c-axis of the lattice. Using point contact spectroscopy (PCS), it is possible to measure
the energy gaps of various K-doped pnictides (x=0.33 and x=0.60) along the axes simultaneously at low temperatures. We describe our progress in measuring
the energy gaps of iron pnictide single crystals (K-doped Ba-based 122 family) using PCS. Furthermore, we also discuss the effects of fritting, or electrically
manipulating, the point contact for better resolution of the measured conductance of iron pnictide.
1 R.C.R. acknowledges support from National Science Foundation Grant DMR-1555775. We acknowledge Dr. Chenglin Zhang (University of Tennessee)
for providing us samples of iron pnictide single crystals.
3:42PM C39.00007 Real space imaging of magnetic order and excitations in iron-based su-
perconductors , PETER WAHL, University of St Andrews The proximity of magnetic order to superconductivity in the phase diagrams of many of
the iron-based superconductors indicates an intimate relationship between the two. In my talk, I will discuss local measurements by low temperature scanning
tunnelling microscopy and spectroscopy of the magnetic order and magnetic excitations in iron-based superconductors. In the first part of my talk I will discuss
detection of magnetic excitations in the non-superconducting parent compound, FeTe, of the iron-chalcogenides by inelastic tunnelling spectroscopy. I will then
show the influence of inelastic tunnelling on spectra obtained in the superconducting state and show how the inelastic signal can be used to image the spin
resonance mode of the iron-based superconductors in real space, information not available from other methods.
4:18PM C39.00008 Identify the chemical and electronic inhomogeneity in optimally Co doped
BaFe2 As2 , QIANG ZOU, Oak Ridge National Laboratory, ZHIMING WU, Oak Ridge National Laboratory, Xiamen University, MINGMING FU, CHUN-
MIAO ZHANG, Xiamen University, SHIVANI RAJPUT, Oak Ridge National Laboratory, YAPING WU, Xiamen University, LI LI, D. PARKER, Oak Ridge
National Laboratory, JUNYONG KANG, Xiamen University, A.S. SEFAT, ZHENG GAI1 , Oak Ridge National Laboratory, MSTD, OAK RIDGE NATIONAL
LABORATORY COLLABORATION, XIAMEN UNIVERSITY COLLABORATION, CNMS, OAK RIDGE NATIONAL LABORATORY COLLABORATION
Combined scanning tunneling microscopy, spectroscopy and local barrier height (LBH) image studies show that low temperature cleaved optimal doped
Ba(Fe1x Cox )2 As2 single crystals have complicate morphologies, by means of the mixture of the Ba dominated bright patches and As dominated stripes.
Although the surface morphologies are different, the superconducting gap maps show same gap width and similar nanometer size inhomogeneity. Based on the
spectroscopy and LBH maps, the bright patches and dark stripes variations in the morphologies were identified as Ba or As dominated surface terminations.
Magnetic impurities are believed to create local in-gap state and suppressed coherent peaks of the SC. This study will clarify the debate on the terminations of
the cleavage surface of the Fe based 122 superconductors. This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office
of Science User Facility.
4:30PM C39.00009 Spatial competition of the ground states in 1111 iron pnictides , GUILLAUME
LANG, ESPCI, PSL; CNRS; UPMC; LPEM, Paris, France, LOUIS VEYRAT, UWE GRAFE, FRANZISKA HAMMERATH, IFW, IFF, Dresden, Germany,
DALIBOR PAAR, Dept. of Physics, Univ. of Zagreb, Zagreb, Croatia, GUNTHER BEHR, SABINE WURMEHL, HANS-JOACHIM GRAFE, IFW, IFF, Dresden,
Germany Using nuclear quadrupole resonance, the phase diagram of 1111 pnictides is constructed as a function of the local charge distribution in the
paramagnetic state, which features low-doping-like (LD-like) and high-doping-like (HD-like) regions. Comparison of compounds based on magnetic (Ce, Sm)
and nonmagnetic (La) rare earths reveals the detrimental role of static iron 3d magnetism on superconductivity (SC). It is found that the LD-like regions fully
account for the orthorhombicity of the system, and are thus the origin of any static iron magnetism. Orthorhombicity and static magnetism are not hindered by
SC but limited by dilution effects, in agreement with 2D (respectively 3D) nearest-neighbor square lattice site percolation when the rare earth is nonmagnetic
(respectively magnetic). The LD-like regions are not intrinsically supportive of SC, contrary to the HD-like regions, as evidenced by the Uemura relation between
Tc and the superfluid density when accounting for the proximity effect. We propose1 a complete description of the interplay of ground states in 1111 pnictides,
where nanoscopic regions compete to establish the ground state through suppression of SC by static magnetism, and extension of SC by proximity effect.
1 G. Lang et al., PRB 94, 014514 (2016)
4:42PM C39.00010 Laser-Based ARPES Study on Superconducting Gap of Optimally-Doped

(Ba0.6K0.4)Fe2As2 Superconductor , JIANWEI HUANG, Institute of Physics, Chinese Academy of Science, CHUANGTIAN CHEN
COLLABORATION, ZUYAN XU COLLABORATION The determination of the superconducting gap and its symmetry are important in understanding the
underlying superconductivity mechanism in the iron-based superconductors. However, the results on the superconducting gap in a prototypical iron-based super-
conductor (Ba0.6 K0.4 )Fe2 As2 remains controversial after eight years of extensive investigations. Here we report our high resolution laser-based angle-resolved
photoemission (ARPES) measurements on the superconducting gap of an optimally-doped (Ba0.6 K0.4 )Fe2 As2 superconductor. With ultra-high energy and
momentum resolutions from our new generation laser-based ARPES system, we have carried out precise measurements of the superconducting gap and its
temperature and momentum dependences in (Ba0.6 K0.4 )Fe2 As2 . Our results provide a unified picture for the superconducting gap in (Ba0.6 K0.4 )Fe2 As2 super-
conductor and solve a long-standing controversy. They also put an upper limit on the anisotropy of the superconducting gap in the iron-based superconductors.
4:54PM C39.00011 Coherent phonon excitation in K-doped BaFe2 As2 studied by trARPES ,
HEIKE PFAU, HADAS SOIFER, Stanford University and SLAC National Accelerator Laboratory, JONATHAN SOBOTA, Stanford University, SLAC National
Accelerator Laboratory, and Lawrence Berkeley National Laboratory, ALEXANDRE GAUTHIER, HARLYN SILVERSTEIN, JOHANNA PALMSTROM, COSTEL
ROTUNDU, IAN FISHER, PATRICK KIRCHMANN, ZHI-XUN SHEN, Stanford University and SLAC National Accelerator Laboratory The phase diagrams
of Fe-based superconductors are complex and contain magnetism, nematicity and superconductivity. To understand the emergence of superconductivity in these
materials, it is crucial to study the interplay of charge, spin, orbital and lattice degrees of freedom. Here, we focus on electron-phonon coupling, which is
intimately connected to the properties of the nematic phase and has been suggested to be enhanced in the presence of electronic correlations. We use time- and
angle-resolved photoemission spectroscopy to study the electron-phonon coupling in K-doped BaFe2 As2 . The coherent response after optical excitation reveals
at least four bosonic modes. One of them corresponds to the Eg -phonon mode, which is directly connected to the symmetry of the structural transition. This
observation provides the opportunity to further study the interplay of electronic and lattice degrees of freedom in a nematically ordered system.
5:06PM C39.00012 Scanning tunneling spectroscopy as a probe of multi-Q magnetic states of
itinerant magnets , MARIA NAVARRO GASTIASORO, Niels Bohr Inst, ILYA EREMIN, Institut fr Theoretische Physik III, Ruhr-Universitt Bochum,
44801 Bochum, Germany, RAFAEL M FERNANDES, School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455, USA, BRIAN
M ANDERSEN, Niels Bohr Inst The combination of electronic correlations and Fermi surfaces with multiple nesting vectors can lead to the appearance of
complex multi-Q magnetic ground states, hosting unusual states such as chiral density-waves and quantum Hall insulators. Distinguishing single-Q and multi-Q
magnetic phases is however a notoriously difficult experimental problem. Here we propose theoretically that the local density of states (LDOS) near a magnetic
impurity, whose orientation may be controlled by an external magnetic field, can be used to map out the detailed magnetic configuration of an itinerant system
and distinguish unambiguously between single-Q and multi-Q phases. We demonstrate this concept by computing and contrasting the LDOS near a magnetic
impurity embedded in three different magnetic ground states relevant to iron-based superconductors one single-Q and two double-Q phases. Our results
open a promising avenue to investigate complex magnetic configurations in itinerant systems via standard scanning tunneling spectroscopy, without requiring
spin-resolved capability.
5:18PM C39.00013 Observation of particle-hole asymmetry and other abnormalities in the

normal state of a prototypical electron-doped pnictide high-temperature superconductor.1 , NORMAN
MANNELLA, PAOLO VILMERCATI, University of Tennessee - Knoxville, SUNG-KWAN MO, ALEXEI FEDOROV, Lawrence Berkeley National Laboratory,
MICHAEL MCGUIRE, ATHENA SEFAT, BRAIN SALES, Oak Ridge National Laboratory, DAVID MANDRUS, University of Tennessee - Knoxville, DAVID
SINGH, University of Missouri, WEI KU, Shangai Jiao Tong University, STEVE JOHNSTON, University of Tennessee - Knoxville, UTK COLLABORATION
Understanding high-Tc superconductivity requires a correct description of the normal state, a notoriously challenging task due to varying degrees of electronic
correlations and competing orders. The nature of the normal state is still debated, even in the case of the iron-pnictides, some of which are the least correlated
of the high-Tc superconductors. Using Angle Resolved Photoemission spectroscopy (ARPES), we show that the hole and electron bands in the prototypical
electron-doped pnictide Ba(Fe1x Cox )2 As2 exhibit different types of excitations characterized by fundamentally different lineshapes in the normal state. This
occurs even when these bands are formed from the same Fe 3d orbitals, indicating that it is the nature of the carriers rather than their orbital character that
characterizes the elementary excitations in momentum space. Other anomalies consisting in a highly non-monotonic dependence of electronic properties on Co
concentration, including band filling and quasiparticle coherence, will be discussed.
1 National Science Foundation - DMR

Session C40 FHP: Pais Prize Session 387 - Robert Crease, Stony Brook University
2:30PM C40.00001 Abraham Pais Prize Lecture: Shifting Problems and Boundaries in the
History of Modern Physics , MARY-JO NYE, Oregon State University A long established category of study in the history of science is the
history of physical sciences. It is a category that immediately begs the question of disciplinary boundaries for the problems and subjects addressed in historical
inquiry. As a historian of the physical sciences, I often have puzzled over disciplinary boundaries and the means used to create or justify them. Scientists most
often have been professionally identified with specific institutionalized fields since the late 19th century, but the questions they ask and the problems they solve
are not neatly carved up by disciplinary perimeters. Like institutional departments or professorships, the Nobel Prizes in the 20th century often have delineated
the scope of Physics or Chemistry (and Physiology or Medicine), but the Prizes do not reflect disciplinary rigidity, despite some standard core subjects. In
this paper I examine trends in Nobel Prize awards that indicate shifts in problem solving and in boundaries in twentieth century physics, tying those developments
to changing themes in the history of physics and physical science in recent decades.
3:06PM C40.00002 Is Seeing Believing? Direct and Indirect Observation in Physics , ALLAN
FRANKLIN, Physics Department, University of Colorado In their recent paper announcing the observation of gravity waves the LIGO collaboration stated,
This is the first direct detection of gravitational waves. . . . . This was to distinguish their result from those of Taylor, Hulse, and Weisberg and Taylor in which
the decrease in the period of a binary pulsar was used to . . . establish, with a high degree of confidence the existence of gravitational radiation as predicted
by general relativity. The implication by LIGO was that the latter results were not a direct observation. This raises several interesting questions. One might
ask how one can distinguish between direct and indirect observation and whether that distinction is exemplified in the practice of science. One might also
ask whether a direct observation has more epistemic weight than an indirect observation? In this talk I will briefly discuss several episodes from the history of
modern physics in an attempt to answer those questions. These episodes will include the discovery of the neutrino, of the positron, and of the Higgs boson.
3:42PM C40.00003 The metamorphoses of relativity , RICHARD STALEY, Univ of Cambridge This talk will explore
the ways that problems shifted and disciplinary boundaries changed around physicists engagement with relational physics and relativistic thought, first in research
dealing with physiology, psychology and geometry in the late nineteenth century and then (a better-known story) moving between physics, mathematics and
geometry in the twentieth century. I hope to develop a richer approach for understanding the disciplinary and political significance of relativity, especially by
considering in one framework the work of Engels, Mach, Einstein and Planck.
4:18PM C40.00004 A resolution to the historians disagreement over Plancks introduction of

the quantum hypothesis , MICHAEL NAUENBERG, University of California, Santa Cruz No abstract available.
4:54PM C40.00005 From the Old to the New World of Nuclear Physics , ROGER H. STUEWER, Univ of
Minn - Minneapolis Physicists passed from the Old to the New World of Nuclear Physics in the two decades between the first and second world wars. The
transition occurred against the background of the Great War, the postwar hyperinflation in Germany and Austria, and the greatest intellection migrations in
history after the Nazi Civil Service law of 1933, the Anschluss of Austria in March 1938, and the Fascist anti-Semitic laws that fall. It involved Rutherfords
discovery of artificial disintegration, Pettersson and Kirschs challenge of it, and the concomitant rise and fall of Rutherfords satellite model of the nucleus;
Gamows quantum-mechanical theory of alpha decay and his liquid-drop model of the nucleus; the discoveries of deuterium and the deuteron, neutron, and
positron, and the inventions of the Cockcroft-Walton accelerator and the cyclotron; the influence of the seventh Solvay Conference; Joliot and Curies discovery
of artificial radioactivity; Paulis neutrino hypothesis, Fermis theory of beta decay, and his discovery of the efficacy of slow neutrons in producing nuclear
reactions; Bohrs theory of the compound nucleus and Breit and Wigners theory of neutron-nucleus resonances; and the discovery of nuclear fission, Meitner
and Frischs interpretation of it, and Bohr and Fermi revelation of both in America.

Session C41 DCMP: Superconductivity: Phase Transition & Related 388 - Mike Osofsky, Naval Research
Laboratory
2:30PM C41.00001 Microwave Spectroscopic Investigation of the Superconductor Insulator
Transition in a Strongly Disordered Superconductor1 , YOUCHENG WANG, Department of Physics and Astronomy, Institute
for Quantum Matter, Johns Hopkins University , IDAN TAMIR , DAN SHAHAR , Department of Condensed Matter Physics, Weizmann Institute of Science,
N. P. ARMITAGE , Department of Physics and Astronomy, Institute for Quantum Matter, Johns Hopkins University Superconductor insulator transitions
(SIT) driven by disorder or perpendicular magnetic field in 2D disordered superconductor thin films is a protypical example of a quantum phase transition. There
can be a field-tuned transition, as T 0, from vortex glass (superconductor) to Cooper pair glass (insulator) wherein vortices Bose condense and delocalize.
Here we measure the complex dynamical response within a broadband of frequencies (50M Hz 10GHz) of a strongly disordered InOx thin film across its
SIT using Corbino microwave spectroscopy. We report the frequency dependence of complex conductance and the critical behavior of superfluid density and
fluctuation rate, along with the temperature and field dependence of DC sheet resistance.
1 The research at JHU was supported by NSF DMR-1508645
2:42PM C41.00002 Unusual vortex dynamics and phase transitions in mesoscopic supercon-
ducting islands1 , RITA GARRIDO MENACHO, MALCOLM DURKIN, NADYA MASON, University of Illinois at Urbana-Champaign Granular
mesoscopic niobium (Nb) islands provide a stage for strong confinement and pinning effects for vortex dynamics. We performed magnetotransport measurements
on single Nb islands with varying diameters. We observed non-periodic oscillations in magnetoresistance along the superconducting transition which suggest
non-trivial vortex configurations. Furthermore, we found strong indications of a quantum phase transition as a function of diameter. At large diameters (above 2
um) we observed an apparent crossing point in the magnetoresistance at the critical field (Bc ) coupled with a magnetoresistance peak when the field is increased
further. These signatures suggest a superconductor-to-metal transition and a quantum critical point at Bc , at resistances far below the quantum of resistance
RQ .
1 This work was supported by the DOE Basic Energy Sciences under DE-SC0012649.
2:54PM C41.00003 Superconductivity in TaSe2 compounds doped with Pt , WENKAI ZHENG, QIURUN
ZHANG, Natl High Magnetic Field Lab and Florida State University, DANIEL RHODES, Columbia University, YUCHE CHIU, Natl High Magnetic Field Lab
and Florida State University, RICO SCHOENEMANN, Natl High Magnetic Field Lab, QIONG ZHOU, SHAHRIAR MEMARAN, Natl High Magnetic Field Lab
and Florida State University, THOMAS MARTIN, JULIA CHAN, The University of Texas at Dallas, LUIS BALICAS, Natl High Magnetic Field Lab Here, we
report the observation of superconductivity in Pt doped TaSe2 with Pt doping levels ranging from 0.1% to 5%. TaSe2 displays a dome of superconductivity that
is dependent upon the Pt content with some evidence for quantum criticality associated with the suppression of charge density wave phase observed around 110
K. Pt doping is able to induce superconductivity in TaSe2 with a maximum superconducting critical temperature of 2.5 K. We observe a sizeable anisotropy in
upper critical fields between fields applied along planar and the inter-planar directions and it also depend on the doping levels.
3:06PM C41.00004 The Observability of Quantum Pinch Effect in Semiconducting Quantum

Wires , MANVIR KUSHWAHA, Rice Univ We report on a two-component, cylindrical, quasi-one-dimensional quantum plasma subjected to a radial
confining harmonic potential and an applied magnetic field in the symmetric gauge. It is demonstrated that such a system as can be realized in semiconducting
quantum wires offers an excellent medium for observing the quantum pinch effect at low temperatures. An exact analytical solution of the problem allows us
to make significant observations: surprisingly, in contrast to the classical pinch effect, the particle density as well as the current density display a determinable
maximum before attaining a minimum at the surface of the quantum wire. The effect will persist as long as the equilibrium pair density is sustained. Therefore,
the technological promise that emerges is the route to the precise electronic devices that will control the particle beams at the nanoscale.[See, e.g., M.S.
Kushwaha, Appl. Phys. Lett. 103, 173116 (2013)]
3:18PM C41.00005 Possible existence of a filamentary state in type-II superconductors , V.

KOZHEVNIKOV, TCC, A.-M. VALENTE-FELICIANO, Thomas Jefferson Lab, P. CURRAN, University of Bath, A. SUTER, PSI, H. LIU, KU Leuven, G.
RICHTER, Max-Planck-Institut for Intelligent Systems, E. MORENZONI , PSI, S. BENDING, University of Bath, C. VAN HAESENDONCK, KU Leuven
The standard interpretation of the phase diagram of type-II superconductors was developed in 1960s and has since been considered a well-established part of
classical superconductivity. However, upon closer examination a number of fundamental issues arise that leads one to question this standard picture. To address
these issues we studied equilibrium properties of Nb samples near and above the upper critical field Hc2 in parallel and perpendicular fields. The samples were
very high quality Nb films and single crystal discs with the Ginzburg-Landau parameters 0.8 and 1.3, respectively. A range of complementary measurements
have been performed, which include dc magnetometry, electrical transport, muSR and scanning Hall-probe microscopy. Contrarily to the standard scenario, we
observed that a superconducting phase is present in the sample bulk above Hc2 and the field Hc3 is the same in both parallel and perpendicular fields. Our
findings suggest that above Hc2 the superconducting phase forms filaments parallel to the field regardless on the field orientation. Near Hc2 the filaments
preserve the hexagonal structure of the preceding vortex lattice of the mixed state and the filament density continuously falls to zero at Hc3 .
3:30PM C41.00006 Effects of magnetic impurities on the Cooper Pair Insulator state1 , XUE
ZHANG, JAMES JOY, Physics Department, Brown University, J.M. XU, Physics Department, Brown University; School of Engineering, Brown University,
JAMES VALLES, Physics Department, Brown University Superconductivity can be destroyed by adding magnetic impurities that produce time-reversal
symmetry breaking electron scattering. In contrast to non-magnetic impurities, a tiny concentration of magnetic impurities can reduce the superconducting gap
significantly. In our lab, we are investigating the Cooper pair insulator state that forms at the superconductor to insulator transition in metal films deposited
onto nanostructured substrates. This bose insulator state exhibits activated transport and a giant magnetoresistance peak similar to ones observed in other thin
film systems. We are investigating how this novel insulating state responds to the addition of magnetic impurities. One of the goals is to gain insights into the
microscopic origin of the transport activation energy. In this talk, I will present our latest results on how the transport properties of the Cooper pair insulator
phase have drastically changed with addition of magnetic impurities.
1 We are grateful for the support of NSF Grant No. DMR-1307290.
3:42PM C41.00007 The influence of domain walls in the incommensurate charge density wave
state of Cu intercalated 1T -TiSe2 , SHICHAO YAN, DAVIDE IAIA, Department of Physics and Frederick Seitz Materials Research
Laboratory, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA, EMILIA MOROSAN, Department of Physics and Astronomy, 6100 Main
Street, Rice University, Houston, TX 77005, USA, EDUARDO FRADKIN, PETER ABBAMONTE, VIDYA MADHAVAN, Department of Physics and Frederick
Seitz Materials Research Laboratory, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, USA We report a low-temperature scanning tunneling
microscopy study of the charge density wave (CDW) order in 1T -TiSe2 and Cu0.08 TiSe2 . In 1T -TiSe2 we observe a long-range coherent commensurate CDW
(C-CDW) order. In contrast, Cu0.08 TiSe2 displays an incommensurate CDW (I-CDW) phase with localized C-CDW domains separated by domain walls. Density
of states measurements indicate that the domain walls host an extra population of fermions near the Fermi level which may play a critical role in the emergence
of superconductivity in this system. Fourier transform scanning tunneling spectroscopy studies show that the dominant mechanism for CDW formation in the
I-CDW phase is electron-phonon coupling.
3:54PM C41.00008 Emergent superconductivity in tricolor Kondo superlattices , YUICHI KASAHARA,
Y. NARITSUKA, T. ISHII, S. MIYAKE, T. TERASHIMA, Y. MATSUDA, Department of Physics, Kyoto University, Y. TOKIWA, Augsburg University,
M. SHIMOZAWA, T. SHIBAUCHI, The University of Tokyo Spin-orbit interactions, together with inversion symmetry breaking, dramatically affect the
superconductivity, leading to several exotic phenomena. In the presence of strong electron correlations, such phenomena are predicted to be more pronounced
in two-dimensional system. Here, we report on the observation of superconductivity in tricolor Kondo superlattices with an asymmetric stacking sequence. In
such superlattices, superconducting state emerges from strongly correlated heavy electrons confined within a two-dimensional Kondo lattice with asymmetric
potential gradient. We found that angular and temperature dependences of upper critical fields show distinct behavior from those in centrosymmetric systems,
suggesting suppression of the Pauli pair-breaking effect due to strong spin-orbit coupling associated with global inversion symmetry breaking. We will also
discuss the possibility of helical or stripe phase with inhomogeneous order parameter in the tricolor Kondo superlattices.
4:06PM C41.00009 Spin-orbit coupled superconductivity at the interface of LaAlO3/SrTiO31 ,

WEI-LI LEE, CHI-SHENG LI, AKHILESH SINGH, MING-YUAN SONG, Institute of Physics, Academia Sinica, MING-WEN CHU, Center for Condensed Matter
Science, National Taiwan University, Taipei, Taiwan By using oxide MBE technique, we have grown few monolayers of epitaxial LaAlO3 (LAO) on TiO2
terminated SrTiO3 (STO) substrates, which shows an interface superconductivity below about 0.3 K. Scanning tunneling electron microscope images revealed a
sharp atomic interface between LAO and STO in our LAO/STO samples. By fabricating a back gate electrode via the STO substrate, the superconductorinsulator
transition was observed by applying gate voltages on a macroscopic size of the twodimensional electron liquid (2DEL) at the interface of LAO/STO. From the
superconducting critical field anisotropy measurements, a sizable spinorbit coupling (SOC) is likely to present in the superconducting phase, where the upper
limit of the SOC strength can be largely tuned by gate voltages. In addition, magnetotransport anomaly was found when depleting the electron density and
thus driving the 2DEL into insulating phase, suggesting an inhomogeneous density distribution and also a possible multiband conduction in the 2DEL.
1 We acknowledge the funding supports from the Academia Sinica and MOST in Taiwan.
4:18PM C41.00010 Thickness induced superconductor-insulator transition in epitaxial La-Sr-

Cu-O , HAN-BYUL JANG, JI SOO LIM, CHAN-HO YANG, KAIST , CHAN-HO YANG TEAM For many years, the superconductor-to-insulator transition
(SIT) is studied by controlling external magnetic field, gating voltage, and hydrostatic pressure. In particular, for thin film systems, film thickness is also
a candidate parameter by changing the dimensionality of system. We investigate SIT for the thickness dependent epitaxial La1.85 Sr0.15 CuO4 thin films on
LaAlO3 with various perspectives. Electronic transport measurement shows thickness dependent Tc and SIT occurs at a critical thickness of 15 nm. By using
transmission electronic microscopy imaging, it directly supports high quality of the epitaxial films with minimizing dislocations in the atomic resolution. X-ray
diffraction and reciprocal space map represent that c-axis and in-plane lattice parameters exhibit no significant change and fully strained on substrate for all
thicknesses. In addition, x-ray photoemission spectroscopy for O 1s and Cu 2p core level spectra also reveals a similar electronic structure irrelevant to the
thickness. We will discuss possible mechanisms for the observed SIT.
4:30PM C41.00011 Quantum Monte Carlo Study of Superconductor-Insulator Transition and

BCS-BEC crossover in a two-band system1 , TAMAGHNA HAZRA, Ohio State University, RICHARD SCALETTAR, University of
California, Davis, NANDINI TRIVEDI, MOHIT RANDERIA, Ohio State University A direct transition from an insulator to a superconductor (SC) forces us
to re-examine our conventional understanding of superconductivity as a Fermi surface instability. We have recently introduced a simple, disorder-free, two-band
fermionic model to address this issue. We found that [1] the route from fermionic insulator to SC proceeds through a crossover to a Bose insulator, with
low energy charge 2e excitations, followed by a phase transition to a BEC of these bosons, and finally a crossover to a BCS SC with an underlying Fermi
surface. Using sign-problem free Quantum Monte Carlo simulations, we establish that the insulator near the SC-insulator transition (SIT) is characterized by
a two-particle gap which drops below the one-particle gap Eg and goes soft at the SIT while Eg remains finite. In the SC, characterized by finite superfluid
stiffness and compressibility, this naturally leads to a pairing pseudogap above Tc . We study how this BEC SC crosses over to a two-band BCS SC at half-filling,
which is relevant for compensated semi-metals. Our work unequivocally establishes that the SIT is from a Bose insulator to a BEC, and provides insights into
the BCS-BEC crossover in multi-band systems away from weak coupling. [1] Y. L. Loh et al, Phys. Rev. X 6, 021029(2016)
1 T.H.
and M.R. acknowledge support from NSF DMR-1410364. R.S. acknowledges support from DOE DE-SC0014671. N.T. acknowledges support from
NSF-DMR 1309461.
4:42PM C41.00012 Quantum Monte Carlo study of the superconductor-insulator transition

in the dual vortex representation1 , HASAN KHAN, The Ohio State University, SNIR GAZIT, University of California, Berkeley, MOHIT
RANDERIA, NANDINI TRIVEDI, The Ohio State University The superconductor-insulator transition (SIT) in two dimensions is a paradigm for quantum
criticality that has been observed experimentally in Josephson junction arrays, superconducting thin films, and cold atoms trapped in an optical lattice. The
conventional picture of the transition is in terms of the condensation of bosonic degrees of freedom (Cooper pairs in superconductors). Interestingly, the
transition has a dual description, where the insulating phase is a Bose condensate of vortices. We study the SIT numerically by means of a large-scale quantum
Monte Carlo (QMC) simulation in the vortex representation. This provides direct access to both the boson and vortex degrees of freedom and allows us to
numerically test the duality and quantify deviations from self-duality. Our main focus is on critical properties such as the vortex and the boson phase stiffness.
We compare our results to previous studies in the bosonic representation.
1 We acknowledge support from Grant DOE-BES DE-FG02-07ER46423 (HK, NT).
4:54PM C41.00013 Universal Lower Limit on Vortex Creep in Superconductors , SERENA ELEY,
Los Alamos National Laboratory, MASASHI MIURA, Seikei University, BORIS MAIOROV, LEONARDO CIVALE, Los Alamos National Laboratory In
high-temperature superconductors, creep (the rate of thermally-activated vortex motion, S) considerably limits the current carrying capacity. The magnitude
of S is thought to somehow positively correlate with the Ginzburg number (Gi), which depends on the critical temperature (Tc ) and material-specific length
scales. Early measurements of S in iron-based superconductors unveiled rates comparable to YBa2 Cu3 O7 , which was puzzling given that Gi is orders of
magnitude lower in iron-based superconductors. Here, we report very slow creep in BaFe2 (As0.67 P0.33 )2 films and evince the efficacy of BaZrO3 inclusions in
1
reducing S at high fields. We propose that there is a universal minimum realizable S Gi 2 ( TT ) , and show that it has been achieved in our films, a few other
c
superconductors, and violated by none. This hard constraint has two broad implications: first, the creep problem in high-Tc superconductors cannot be fully
eliminated and there is a limit to how much it can be ameliorated, and secondly, we can confidently predict that any yet-to-be-discovered high-Tc superconductor
will have fast creep.

Session C42 GQI: Semiconducting QC: Gates and Architectures 389 - Susan Coppersmith, University of
Wisconsin-Madison
2:30PM C42.00001 Donor spin qubits with robust long-distance coupling , VIVIEN SCHMITT, GUILHERME
TOSI, FAHD MOHIYADDIN, STEFANIE TENBERG, ARNE LAUCHT, UNSW Sydney, RAJIB RAHMAN, GERHARD KLIMECK, Purdue University, ANDREA
MORELLO, UNSW Sydney Single-donor spin qubits in silicon have been shown to be among the most coherent in the solid state [1]. However, scaling up
beyond one donor to build a scalable quantum computer architecture remains a great challenge. Here we propose to use the flip-flop states of electron and
nucleus of an implanted phosphorus atom as a qubit. We induce an electric dipole by biasing the electron wavefunction between the donor and an interface
state. This dipole couples the flip-flop states to a resonant oscillating electric field, which can drive fast transitions between the qubit states. The electric
dipole-dipole interaction between two donors allows robust two-qubit logic gates at long-distance ( 200 nm). We present simulated single- and two-qubit gate
fidelities exceeding 99Prototypical devices are currently being tested to demonstrate the predicted behavior. [1] J. T. Muhonen, et.al. Nature Nanotechnol. 9,
986 (2014). [2] G. Tosi, et.al. arXiv:1509.08538 (2015).
2:42PM C42.00002 Adiabatically-controlled two-qubit gates using quantum dot hybrid qubits
, ADAM FREES, University of Wisconsin-Madison, Madison, WI 53706, JOHN KING GAMBLE, Center for Computing Research, Sandia National Laboratories,
Albuquerque, NM 87123, MARK FRIESEN, S. N. COPPERSMITH, University of Wisconsin-Madison, Madison, WI 53706 With its recent success in
experimentally performing single-qubit gates, the quantum dot hybrid qubit is an excellent candidate for two-qubit gating. Here, we propose an operational
scheme which exploits the electrostatic properties of such qubits to yield a tunable effective coupling in a system with a static capacitive coupling between
the dots. We then use numerically calculated fidelities to demonstrate the effect of charge noise on single- and two-qubit gates with this scheme. Finally, we
show steps towards optimizing the gates fidelities, and discuss ways that the scheme could be further improved. This work was supported in part by ARO
(W911NF-12-0607) (W911NF-12-R-0012), NSF (PHY-1104660), ONR (N00014-15-1-0029). The authors gratefully acknowledge support from the Sandia
National Laboratories Truman Fellowship Program, which is funded by the Laboratory Directed Research and Development (LDRD) Program. Sandia is a
multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of
Energys National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
2:54PM C42.00003 Dynamically correcting a CNOT gate for any systematic logical error
, FERNANDO CALDERON-VARGAS, JASON KESTNER, University of Maryland Baltimore County The reliability of quantum information processing
depends on the ability to deal with noise and error in an efficient way, and a significant source of error in many settings is coherent, systematic gate error. We
address this problem by deriving a set of composite pulse sequences that generate CNOT gates and correct all systematic errors within the logical subspace to
arbitrary order [1]. These sequences are applicable for any two-qubit interaction Hamiltonian, and make no assumptions about the underlying noise mechanism
except that it is constant on the timescale of the operation. We do assume access to error-free single-qubit gates, so single-qubit gate imperfections eventually
limit the achievable fidelity. However, since single-qubit gates generally have much higher fidelities than two-qubit gates in practice, these pulse sequences offer
useful dynamical correction for a wide range of coupled qubit systems. [1] F.A. Calderon-Vargas, J.P. Kestner, Dynamically correcting a CNOT gate for any
systematic logical error, arXiv:1607.04638 (2016).
3:06PM C42.00004 CNOT sequences for heterogeneous spin qubit architectures in a noisy en-
vironment , ELENA FERRARO, MARCO FANCIULLI1 , MARCO DE MICHIELIS, IMM-CNR, Agrate Brianza Unit, Via Olivetti 2, 20864 Agrate Brianza
(MB), Italy Explicit CNOT gate sequences for two-qubits mixed architectures are presented in view of applications for large-scale quantum computation.
Different kinds of coded spin qubits are combined allowing indeed the favorable physical properties of each to be employed. The building blocks for such
composite systems are qubit architectures based on the electronic spin in electrostatically defined semiconductor quantum dots. They are the single quantum
dot spin qubit, the double quantum dot singlet-triplet qubit and the double quantum dot hybrid qubit [1]. The effective Hamiltonian models expressed by
only exchange interactions between pair of electrons are exploited in different geometrical configurations [2,3,4]. A numerical genetic algorithm that takes into
account the realistic physical parameters involved is adopted. Gate operations are addressed by modulating the tunneling barriers and the energy offsets between
different couple of quantum dots. Gate infidelities are calculated considering limitations due to unideal control of gate sequence pulses, hyperfine interaction
and unwanted charge coupling. [1] Z. Shi et al, PRL 108,140503 (2012) [2] E. Ferraro et al, QIP 13,1155 (2014) [3] E. Ferraro - M. De Michielis et al, QIP
14,47 (2015) [4] M. De Michielis et al, JPA 48,065304 (2015)
1 Second affiliation: Dipartimento di Scienza dei Materiali, University of Milano Bicocca, Via R. Cozzi, 55, 20126 Milano, Italy
3:18PM C42.00005 Optimal local control of entangled states in semiconductor quantum wells ,
MARIO BORUNDA, ROBERT RADFORD, Oklahoma State Univ, ESA RASANEN, Tampere University of Technology We apply quantum optimal control
theory to establish a local voltage-control scheme that operates in conjunction with the numerically exact solution of the time-dependent Schrodinger equation.
The scheme is demonstrated for high-fidelity coherent control of electronic charge in many-particle states of semiconductor double quantum dots. We find
tailored gate voltages in the viable gigahertz regime that drive the system to a desired charge configuration with >99% yield. The results could be immediately
verified in experiments and would play an important role in applications towards semiconducting quantum information.
3:30PM C42.00006 Coherent probing and manipulation of valley states in silicon double quan-
tum dot devices with fast pulses1 , JOSHUA SCHOENFIELD, BLAKE FREEMAN, HONGWEN JIANG, Department of Physics and
Astronomy, UCLA; Los Angeles, CA 90095, USA, JASON PETTA, Department of Physics, Princeton University, Princeton, NJ 08544, USA We report the
coherent manipulation of a qubit based on two valley states of an electron confined in a silicon quantum dot. Coherent evolution between the states, which
have a relatively small energy splitting of 20 eV, is excited by a fast electrical pulse and the phase information is projected to a charge state for read-out by a
nearby charge sensing channel. Coherent control was demonstrated at multiple charge configurations of the same device. The energy dispersion as a function of
detuning as well as the phase coherence time of the valley qubit is obtained by varying pulse height and duration. Such coherent manipulation also provides a
method of measuring valley splittings which are too small to probe with conventional methods of magneto-spectroscopy. Using these same techniques, we have
produced analogous results in a different device. Coherent time domain oscillations of roughly 350 MHz, corresponding to a valley-like splitting of 1.4 eV, are
observed. Coherence times of up to 15 ns, in excess of reported values for charge qubits, have been observed in this system when a Ramsey-like pulse shape is
applied.
1 This work was supported by the U.S. Army Research Office (W911NF-14-1-0346)
3:42PM C42.00007 Suppressing leakage by composition of pulses for single-qubit operations
in a three-level system1 , JOYDIP GHOSH, MARK FRIESEN, SUSAN COPPERSMITH, University of Wisconsin-Madison Many realizations
of solid-state qubits are constructed from elements with more than two energy levels. The tunneling of quantum information to these additional energy levels,
often called leakage errors, remains an impediment to devising high-fidelity quantum gate operations. Mitigating the leakage errors becomes more challenging
if the couplings between the computational subspace and the leakage states are unknown, which is, in fact, the case for some semiconducting qubits. Here we
propose an approach based on composition of pulses to suppress such leakage errors for a qubit encoded in a three-level system, and apply our theory specifically
to the Charge Quadrupole (CQ) quantum dot qubit. The proposed scheme thus brings us one step closer to constructing a fault-tolerant quantum computer
with solid-state elements.
1 This work was supported in part by Army Research Office Grant W911NF-12-0607, National Science Foundation (NSF) Grant PHY-1104660, and the
Office of Naval Research award no. N00014-15-1-0029.
3:54PM C42.00008 Faster pulse sequences for performing arbitrary rotations in singlet-triplet
qubits1 , ROBERT THROCKMORTON, University of Maryland, College Park, EDWIN BARNES, Virginia Tech, XIN WANG, City University of Hong Kong
We present new composite pulses that perform universal single-qubit operations in singlet-triplet spin qubits faster than existing methods. We introduce two
types of composite pulses: one that generalizes the standard Hadamard-x-Hadamard sequence used to perform rotations about the z axis, and another that
generalizes a sequence proposed by Guy Ramon (G. Ramon, Phys. Rev. B 84, 155329 (2011)). We determine how much time it takes to perform each set of
pulses and find that our generalized Hadamard-x-Hadamard sequence can be made faster than any of the other sequences. We also present composite pulses
for performing x rotations and show that a generalization of the Hadamard-z-Hadamard sequence is faster than other existing sequences, as well as faster and
more precise than performing x rotations with single pulses. We present versions of these gates that also dynamically correct for noise-induced errors along the
lines of SUPCODE (X. Wang et. al., Phys. Rev. A 89, 022310 (2014)).
1 This work was funded by LPS-MPO-CMTC.
4:06PM C42.00009 Enhancing the gate fidelity of silicon-based singlet-triplet qubits under
symmetric exchange control using optimized pulse sequences1 , CHENGXIAN ZHANG, City Univ of Hong Kong,
ROBERT THROCKMORTON, Condensed Matter Theory Center and Joint Quantum Institute, Department of Physics, University of Maryland, College Park,
Maryland, USA, XU-CHEN YANG, XIN WANG, City Univ of Hong Kong, EDWIN BARNES, Department of Physics, Virginia Tech, VA and Condensed Matter
Theory Center and Joint Quantum Institute, University of Maryland, College Park, MD, USA We perform Randomized Benchmarking of a family of recently
introduced control scheme for singlet-triplet qubits in semiconductor double quantum dots, which is optimized to have substantially shorter gate times. We
study their performances under the recently introduced symmetric control scheme of changing the exchange interaction by raising and lowering the barrier
between the two dots (barrier control) and compare these results to those under the traditional tilt control method in which the exchange interaction is varied
by detuning. It has been suggested that the barrier control method encounters a much smaller charge noise. We found that for the cases where the charge
noise is dominant, corresponding to the device made on isotopically enriched silicon, the optimized sequences offer much longer coherence time under barrier
control compared to the tilt control method of the strength of the exchange interaction.
1 Thiswork was supported by the Research Grants Council of Hong Kong SAR (No. CityU 21300116) and the National Natural Science Foundation of
China (No. 11604277), and by LPS-MPO-CMTC.
4:18PM C42.00010 A molecular orbital study of the energy spectrum, exchange interaction
and gate crosstalk of a four-quantum-dot system1 , XU-CHEN YANG, XIN WANG, City Univ of Hong Kong The manipulation
of coupled quantum dot devices is crucial to scalable, fault-tolerant quantum computation. We present a theoretical study of a four-electron four-quantum-dot
system based on molecular orbital methods, which depicts a pair of singlet-triplet (S-T) qubits. We find that while the two S-T qubits are coupled by the
capacitive interaction when they are sufficiently far away, the admixture of wave functions undergoes a substantial change as the two S-T qubits get closer.
We find that in certain parameter regime the exchange interaction may only be defined in the sense of an effective one when the computational basis states no
longer dominate the eigenstates. We further discuss the gate crosstalk as a consequence of this wave function mixing.
1 Thiswork was supported by the Research Grants Council of the Hong Kong Special Administrative Region, China (No. CityU 21300116) and the
National Natural Science Foundation of China (No. 11604277).
4:30PM C42.00011 Coherence of an electron bound to a moving quantum dot , REINALDO DE MELO
E SOUZA, ANDRE SARAIVA, Federal University of Rio de Janeiro, XUEDONG HU, University of Buffalo, BELITA KOILLER, Federal University of Rio de
Janeiro Several problems have hindered the development of logic gates based on electrons bound to a quantum dot. Strong exchange interactions implicate
short coherence time (as compared to processing time) and this constitutes one of the greatest obstacles. As an alternative, in recent years there has been
much study involving flying qubits, in which we have the coherent transport of a particle. In the case of electrons, it has been experimentally shown that they
can be successfully transported from a quantum dot to another one (separated by few micrometers) by a surface acoustic wave (SAW). Nevertheless, distinct
factors may affect the electron coherence along the motion. In this work we analyze theoretically the transport of an electron from one quantum dot to another
one by an applied potential. Although the time dependence for the entire process is usually very complicate, we may describe the problem in several steps so
that each one can be modeled as a harmonic oscillation with time-dependent parameters, enabling us to obtain general analytic expressions (spin-orbit coupling
neglected) in situations of experimental interest.
4:42PM C42.00012 Single electron transport using surface acoustic waves in semiconductor
devices , HUGO LEPAGE, CRISPIN BARNES, Univ of Cambridge A numerical approach to single electron transport provides the means to interpret
results obtained experimentally and guide further experimental designs. We use surface acoustic waves (SAWs) to generate a quantized electron current. In
piezoelectric materials, an oscillating stress and strain wave is accompanied by an electric potential modulation of similar waveform. By tuning the amplitude
of the SAW, flying quantum dots can be created, trapping single electrons in the potential minima. Numerical solutions to the time dependent Schrodinger
equation offer an accurate description of an electrons wavefunction as it is being transported by a SAW. We first model a 2D channel using a harmonic potential
in the y dimension and add a sinusoidal SAW confinement in the x dimension. After introducing a tunnelling barrier allowing the electron to escape the channel,
the system becomes akin to an electron beam splitter, where the electron wavefunction oscillates between both possible channels (or states). Be replicating
typical potential layouts used by experimental groups, we were able to find the dependence of an electron tunnelling out of a 2D channel on the devices surface
gate voltages. A model quantum computer using SAW-driven single electron qubits was proposed by Barnes in 2000.
4:54PM C42.00013 Development of SAW-driven single-photon source in an undoped Al-
GaAs/GaAs/AlGaAs quantum well structure , TZU-KAN HSIAO, YOUSUN CHUNG, ANTONIO RUBINO, ATEEQ NASIR,
HANGTIAN HOU, SEOK-KYUN SON, JONATHAN GRIFFITHS, THOMAS MITCHELL, IAN FARRER, DAVID RITCHIE, CHRIS FORD, Semiconductor
Physics Group, Cavendish Laboratory, University of Cambridge A lot of effort has been made to study single-photon sources due to their applications such
as quantum key distribution and quantum repeater. In this research, a single-photon source driven by a surface acoustic wave (SAW) is in development. In this
device, electrons and holes are induced in adjacent regions to form an n-i-p junction in an undoped AlGaAs/GaAs/AlGaAs quantum well by gates on the surface.
A SAW launched by a transducer creates a moving electric potential and drags electrons from the induced region of electrons to the region of holes across a 1-D
channel defined by a pair of side gates. A single-photon source can thereby be realised if the 1-D channel allows only one electron in each SAW-created potential
minimum to reach the region of holes and recombine with holes. Recently, we have observed the SAW-pumped recombination current, which can be modulated
by the side gates. This means that it is possible to transport a stream of single-electrons by SAW. In addition, the spectrum of the electroluminescence shows
that the recombination happens in the quantum well when the n-i-p junction is under forward bias. We are now working on detecting the emission from the
SAW-pumped recombination, and getting quantised current to realise the SAW-driven single-photon source.
5:06PM C42.00014 Measurement-free implementations of small-scale surface codes for quan-

tum dot qubits1 , H. EKMEL ERCAN, JOYDIP GHOSH, DANIEL CROW, VICKRAM N. PREMAKUMAR, ROBERT JOYNT, MARK FRIESEN, S.
N. COPPERSMITH, University of Wisconsin-Madison Quantum error correction schemes and their corresponding error thresholds depend sensitively on the
physical implementation of the qubits. For example, in quantum dot spin qubits, readout can be much slower than gate operations; however qubit resetwithout
readoutcan be fast, via tunneling to a reservoir. Conventional surface code implementations rely heavily on syndrome measurements, and could therefore be
challenging for quantum dots. Here, we propose small-scale surface code implementations for which syndrome measurements are replaced by a combination
of Toffoli gates and qubit reset. For quantum dot qubits, this enables much faster error correction than measurement-based schemes, but requires additional
ancilla qubits and non-nearest-neighbor interactions. We have performed numerical simulations of two different coding schemes, obtaining error thresholds on
the order of 103 for a 1D architecture that only corrects bit-flip errors, and 105 for a 2D architecture that corrects bit- and phase-flip errors.
1 This work was supported in part by ONR (N00014-15-1-0029) and ARO (W911NF-12-0607).
5:18PM C42.00015 Grid-bus surface code architecture , SIMON NIGG, Universtity of Basel, ANDREAS FUHRER, IBM
research Zurich, DANIEL LOSS, University of Basel We present a scalable hybrid architecture for the 2D surface code combining superconducting resonators
and spin qubits in nanowires with tunable spin-orbit coupling. The back-bone of this architecture is a square lattice of capacitively coupled coplanar waveguide
resonators each of which hosts a nanowire spin-orbit qubit. A simple circuit QED model is derived for the coupling between the spin degree of freedom and
the quantized resonator modes on the lattice. The electrically tunable qubit frequency allows for fast single qubit phase gates. A two-qubit iSWAP gate
between neighboring qubits can be realized by a third order process, whereby a virtual photon in one cavity is created by a first qubit, coherently transferred to
a neighboring cavity, and absorbed by a second qubit in that cavity. Numerical simulations with realistic parameters predict high gate fidelities.

Session C43 GMAG DMP DCOMP: Multiferroic Oxides I 390 - Steven Disseler, NIST
2:30PM C43.00001 Magnon-phonon hybridization and enhanced anharmonicity in noncollinear

magnets (Y/Lu)MnO3 , JOOSUNG OH, Center for Correlated Electron Systems, Institute for Basic Science Anharmonicity in phonons, magnons,
and their coupling plays a crucial role in diverse thermodynamic behavior and zero temperature damping of these quasi particles. Although such magnon-phonon
coupling and damping can be in principle examined by spectroscopic techniques, actual observations are rare for real magnetic materials with collinear spin
structures. In contrast, much stronger effects are expected for noncollinear magnets. We report the observation of such magnon-phonon hybridization and
damping in noncollinear magnets (Y/Lu)MnO3 using an inelastic neutron scattering technique [1]. In addition to the usual spin wave signals seen below 20
meV, weaker extra peaks are observed at higher energies. We could then reproduce these additional peaks using Hamiltonian with a magnon-phonon coupling
of an exchange striction type. With this analysis, the additional intensities can be attributed to magneto-elastic excitations: which are caused by a direct
magnon-phonon coupling originating from noncollinear spin structure. Such magneto-elastic excitations are also found to show large linewidth broadening near
certain reciprocal points, which is qualitatively reproduced by anharmonic spin waves calculations. We will also discuss possible exchange striction terms required
and how the magnon-phonon coupling can enhance such damping. [1] J. Oh et al., Nat. Comms. 7, 13146 (2016).
3:06PM C43.00002 Hybrid magnon-phonons in the paraelectric antiferromagnet EuTiO3 1 , HUIBO

CAO, Oak Ridge National Laboratory, OLIVIER DELAIRE, Duke University, JIAWANG HONG, Beijing Institute of Technology, STEVEN HAHN, SONGXUE
CHI, GEORGE EHLERS, DOUGLAS ABERNATHY, ANDREW CHRISTIANSON, JAIME FERNANDEZ-BACA, BRYAN CHAKOUMAKOS, JIAQIANG YAN,
BRIAN SALES, Oak Ridge National Laboratory Magnetic perovskite titanate EuTiO3 has attracted a lot of attentions for its large spin-lattice coupling. It
has a number of similarities with the well-studied quantum paraelectric SrTiO3 but a much higher cubic-tetragonal lattice transition at 290 K and an extra
magnetic order at 5.5 K. The large difference between EuTiO3 and SrTiO3 has been attributed to the magnetic ion Eu2+ , that couples with the structural
properties. However the spin-lattice coupling mechanism has not been fully understood yet although many theoretical models have been proposed. We grew a
large, high-quality isotopically-enriched EuTiO3 crystal for neutron scattering. The crystal and magnetic structures were calibrated with neutron diffraction at
HB-3A at HFIR at ORNL at temperatures from 1.5 K to 450 K. The spin waves and phonons were measured in the temperature range of 1.5-400 K with HB-3
at HFIR, CNCS and ARCS at SNS at ORNL. I will report our new discovery of interaction between the soft ferroelectric phonon mode and likely (para)magnon
mode, that is responsible for a giant magnetoelectric coupling in EuTiO3 . The magnetic excitation and atomic displacements will be discussed.
1 This work was supported by Office of Basic Energy Sciences, U.S. Department of Energy.
3:18PM C43.00003 Dynamics of the Ho+3 magnetism in the multiferroic compound h-HoMnO3
investigated via time domain terahertz spectroscopy , N.P. ARMITAGE, NICHOLAS LAURITA, The Johns Hopkins University,
RONGWEI HU, MEIXIA WU, SEONGSHIK OH, Rutgers University The hexagonal rare-earth manganites REMnO3 display a diverse array of magnetism as
many contain both magnetically active rare-earth and Mn moments. Of this class h-HoMnO3 (HMO) is of particular interest as Ho ions possess the largest
rare-earth magnetic moment making HMO a protype material for studying magnetic exchange in these systems. However, few experiments have been performed
on HMO at low temperatures, when both Ho and Mn sublattices are ordered, and therefore little is known regarding the role of Ho moments in the magnetic
response. In this work we present a systematic study of the far infra-red spectra of HMO as a function of both temperature and magnetic field. A splitting of
the spectra is observed at low temperatures which we attribute to exchange between Ho and Mn moments. The corresponding field dependence is studied and
shown to reveal further evidence of exceptional Ho-Mn exchange including a g-factor that is enhanced by a factor of 2 at the Ho ordering transition.
3:30PM C43.00004 Far infrared non-reciprocal directional dichroism reveals ferrotoroidic order
in LiCoPO4 1 , URMAS NAGEL, T. ROOM, Natl Inst of Chem Phy & Bio, Tallinn, Estonia, I. KEZSMARKI, S. BORDACS, Budapest University of
Technology and Economics, Hungary, V. KOCSIS, Y. TOKUNAGA, Y. TAGUCHI, Y. TOKURA, RIKEN Center for Emergent Matter Science, Japan
Non-reciprocal dichroism means that counter-propagating light beams experience different indexes of refraction. This phenomenon, which has been exclusively
observed in non-centrosymmetric (polar or chiral) materials with finite magnetization, is the consequence of the dynamic magnetoelectric effect in materials with
simultaneously broken time reversal and spatial inversion symmetries. We show that LiCoPO4 with a fully compensated antiferromagnetic ground state, i.e. with
zero net magnetization, can also exhibit unidirectional transmission. Following an appropriate magnetoelectric poling in crossed electric and magnetic fields, we
succeeded to realize the unidirectional transmission as a remnant effect in this compound. The unidirectional transmission likely originates from a ferrotoroidic
order which can be viewed as the cross-product of antiferroelectricity and antiferromagnetism coexisting in LiCoPO4 . The sign of the magnetoelectric effect
can be set by the poling electric and magnetic fields via the establishment of mono-domain ferrotoroidic states.
1 Researchsponsored by the Estonian Ministry of Education and Research (IUT23-3) and Estonian Ministry of Education and Research and the European
Regional Development Fund project TK134.
3:42PM C43.00005 THz spectroscopy of spin waves in multiferroic LiNiPO4 in high magnetic
fields1 , LAUR PEEDU, T. ROOM, J. VIIROK, U. NAGEL, NICPB, Tallinn, Estonia, D. SZALLER, S. BORDACS, I. KEZSMARKI, BUTE, Budapest,
Hungary, D. L. KAMENSKYI, HFML, Radboud Uni., Nijmegen, Netherlands, V. KOCSIS, Y. TOKUNAGA, Y. TAGUCHI, Y. TOKURA, RIKEN, Center for
Emergent Matter Science, Japan LiNiPO4 belongs to the family of multiferroic lithium-ortho-phosphates where correlations between magnetic and electric
dipoles allow the magnetic control of the electric polarization and electric control of magnetization. LiNiPO4 exhibits a very rich phase diagram because
of competing magnetic interactions that produce step-like magnetization similar to 2D Ising AFM compounds. We have done THz absorption spectroscopy
measurements of LiNiPO4 single crystals below 4 K and in magnetic fields up to 33 T. In zero magnetic field we have determined selection rules of magnon
excitations by looking at different orientations of the electric and magnetic field components of THz radiation, revealing three magnetic- and three electric-dipole
active magnons, and electric-dipole active double-magnon. Between 0 to 33 T along the easy axis we have identified four different phases where magnon modes
at phase boundaries are discontinued.
1 Researchsponsored by the Estonian Ministry of Education and Research (IUT23-3) and Estonian Ministry of Education and Research and the European
Regional Development Fund project TK134.
3:54PM C43.00006 Pressure effect on ferroelectricity of multiferroic Ho0.5 Nd0.5 Fe3 (BO3 )4 1 ,
NARAYAN POUDEL, MELISSA GOOCH, BERND LORENZ, TcSUH and Department of Physics, University of Houston, L. N. BEZMATERNYKH, V. L.
TEMEROV, Institute of Physics, Siberian Division, Russian Academy of Sciences, C. W. CHU, TcSUH and Department of Physics, University of Houston,
Lawrence Berkeley National Laboratory, Berkeley, CA Ho0.5 Nd0.5 Fe3 (BO3 )4 becomes multiferroic below 33 K where it enters into the AFM1 phase and
gives rise to a ferroelectric polarization along the a-axis. At 9.5 K, the polarization drops sharply and remains finite value of 40 C/m2 . This is due to the
spin rotation from the a-b plane into the c-axis and gives rise to the AFM2 phase. The application of pressure suppresses the AFM2 phase and moves the spin
rotation transition from 9.5 K to 4.8 K up to pressure of 18.8 kbar which is observed in both dielectric and pyroelectric measurements. The change in magnetic
anisotropy of rare-earth moments and Fe ions under pressure drives the spin rotation transition of rare-earth at lower temperature.
1 DOE, the AFOSR, the T.L.L Temple Foundation, the J.J. and R. Moores Endowment, and the State of Texas (TCSUH)
4:06PM C43.00007 Magnetic ground states and magnetodielectric effect of RCr(BO3 )2 (R =

Y and Ho)1 , RYAN SINCLAIR, University of Tennessee, Knoxville, HAIDONG ZHOU, University of Tennessee, Knoxville, National High Magnetic Field
Laboratory, MINSEONG LEE, National High Magnetic Field Laboratory, Florida State University, EUN SANG CHOI, National High Magnetic Field Laboratory,
TAO HONG, STUART CALDER, Quantum Condensed Matter Division, Oak Ridge National Laboratory The magnetic, electric, and structural properties of
polycrystalline RCr(BO3 )2 (R = Y and Ho) samples were studied using AC/DC susceptibility measurements, dielectric constant measurements, and neutron
scattering experiments. Both samples Cr3+ ions order in a noncollinear antiferromagnetic ground state with a transition temperature TN 8 K while the Ho3+
ions do not order down to T 2K. When a critical magnetic field is applied below TN , the Cr3+ and Ho3+ ions both adopt a canted ferromagnetic ground
state. Using inelastic neutron scattering, we estimated the R = Y samples intralayer and interlayer exchange strengths, Jintra = -4.80 meV and Jinter =
0.215 meV. The magnetodielectric effects in this system appear to depend on these exchanges. When the nonmagnetic R = Y3+ ions are replaced by magnetic
Ho3+ ions, the system exhibits stronger magnetodielectric responses near the critical field value. Our data suggests that this behavior results from an increased
magnetostriction which is dependent on the Ho3+ ions ordering.
1 R.S. and H.D.Z. thank the support from NSF-DMR through Award DMR-1350002.
4:18PM C43.00008 Magnetoelectric Coupling through the Spin Flop Transition in Ni3TeO6
, MICHAEL YOKOSUK, AMAL AL-WAHISH, Univ of Tennessee, Knoxville, SERGEY ARTYUKHIN, Rutgers University, Italian Institute of Technology,
KENNETH ONEAL, DIPANJAN MAZUMDAR, PENG CHEN, Univ of Tennessee, Knoxville, JUNJIE YANG, Pohang University of Science and Technology,
YOON SEOK OH, Rutgers University, STEPHEN MCGILL, National High Magnetic Field Laboratory, Florida State University, KRISTJAN HAULE, Rutgers
University, SANG-WOOK CHEONG, Rutgers University, Pohang University of Science and Technology, DAVID VANDERBILT, Rutgers University, JANICE
MUSFELDT, Univ of Tennessee, Knoxville We combined high field optical spectroscopy and first principles calculations to analyze the electronic structure
of Ni3TeO6 across the 53 K and 9 T magnetic transitions, both of which are accompanied by large changes in electric polarization. The color properties are
sensitive to magnetic order due to field-induced changes in the crystal field environment, with those around Ni1 and Ni2 most affected. These findings advance
the understanding of magnetoelectric coupling in materials in which magnetic 3d centers coexist with nonmagnetic heavy chalcogenide cations.
4:30PM C43.00009 Multiferroic properties of a frustrated quantum spin chain system linarite1 ,
YAOXUAN FENG, KIRILL YU. POVAROV, ANDREY ZHELUDEV, Neutron Scattering and Magnetism, Laboratory for Solid State Physics, ETH Zurich, Switzer-
land Dielectric measurements were performed across the strongly anisotropic phase diagram of the frustrated S=1/2 spin chain compound PbCuSO4 (OH)2 ,
also know as linarite. In particular, electric polarization was measured on single crystals of the titled material in 6 different geometric configurations. At least
two of the magnetic phases for H||b-axis are revealed to be also ferroelectric 2 . The observed orientation of dielectric polarization suggests that one of the
previously proposed phase-coexistence regions is actually a proper thermodynamic phase, possibly with a multi-q magnetic structure.
1 This work was supported by the Swiss National Science Foundation, Division 2.
2 K. Yu. Povarov, Y. Feng, A. Zheludev, Multiferroic phases of the frustrated quantum spin chain compound linarite, arXive: 1609.06087.
4:42PM C43.00010 Multiferroics by design with frustrated molecular magnets , YOSHITOMO KAMIYA,
RIKEN, CRISTIAN BATISTA, University of Tennessee, Knoxville, Oak Ridge National Laboratory Geometric frustration in Mott insulators permits perturbative
electron fluctuations controlled by local spin configurations [1]. An equilateral triangle (trimer) of spins with S = 1/2 is the simplest example, in which
low-energy degrees of freedom consist of built-in magnetic and electric dipoles arising from the frustrated exchange interaction. Such trimers can be weakly
coupled to make multiferroics by design [2]. An organic molecular magnet known as TNN, with three S = 1/2 nitronyl nitroxide radicals in a perfect C3
symmetric arrangement, is an ideal building block as demonstrated by recent experiments on a single crystal comprising TNN and CH3 CN. The fascinating
thermodynamic phase diagram of this molecular crystal, TNNCH3 CN, is in excellent agreement with our theory, which predicts multiferroic behavior and
strong magnetoelectric effects arising from an interplay between magnetic and orbital degrees of freedom. Our study thus opens up new avenues for designing
multiferroic materials using frustrated molecular magnets. References: [1] L. N. Bulaevskii et al., PRB 78, 024402 (2008). [2] Y. Kamiya and C. D. Batista,
PRL 108, 097202 (2012).
4:54PM C43.00011 Spin lattice coupling in multiferroic [(CH3 )2 NH2 ]Mn(HCOO)3 , KENDALL
HUGHEY, AMANDA CLUNE, AMAL AL-WAHISH, MICHAEL YOKOSUK, SHIYU FAN, Univ of Tennessee, Knoxville, NANDITA ABHYANKAR, Florida
State University, National High Magnetic Field Laboratory, HONGJUN XIANG, Fudan University, NARESH DALAL, Florida State University, National High
Magnetic Field Laboratory, ZHIQIANG LI, National High Magnetic Field Laboratory, JANICE MUSFELDT, Univ of Tennessee, Knoxville Multiferroic metal-
organic framework [(CH3 )2 NH2 ]Mn(HCOO)3 is a superior platform for investigating magnetically driven transitions and the magnetoelastic effect because the
low energy scales and soft organic linkers are easily influenced by external stimuli. By analyzing the vibrational properties under temperature and magnetic
field, we unravel the microscopic details of the 185 K order/disorder transition and determine that ferroelectricity stems from a combination of the ordering
of a counterion and a distortion of the formate framework. We also reveal that spin-lattice coupling in [(CH3 )2 NH2 ]Mn(HCOO)3 is different from rare earth
manganites and more analogous to behavior in quantum magnets where few local lattice distortions stabilize the fully polarized state.
5:06PM C43.00012 Multiferroic properties of the geometrically frustrated molecular spin-

trimer compound TNN.CH3CN , YASUMASA TAKANO, CHRISTOPHER AOYAMA, University of Florida, KOSUKE TAKADA, HI-
RONORI YAMAGUCHI, TOSHIO ONO, Osaka Prefecture University, Japan, YASUYUKI SHIMURA, TOSHIRO SAKAKIBARA, ISSP, University of Tokyo,
Japan, MINSEONG LEE, EUN SANG CHOI, National High Magnetic Field Laboratory, YOSHITOMO KAMIYA, RIKEN, Japan, HIROKI NAKANO, Univer-
sity of Hyogo, Japan, CRISTIAN BATISTA, University of Tennessee, Knoxville, YUKO HOSOKOSHI, Osaka Prefecture University, Japan A new route to
multiferroicity has been proposed, which requires neither a Dzyaloshinskii-Moriya interaction nor lattice distortion [1]. In this scenario, electric dipole moments
emerge from lifting of ground-state degeneracy in a spin triangle embedded in a frustrated geometry. Well known spin triangles such as {Cu}3 suffer from
Jahn-Teller distortion, which preempts the scenario, whereas organic spin trimers with perfect C3 symmetry are promising candidates. We have investigated the
new organic compound TNN.CH3CN, which consists of triangular-lattice layers of the spin trimer TNNtris[4-(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin-2-
yl)phenyl]amineincorporating CH3CN. The magnetic-field-temperature phase diagram constructed from magnetization, ac dielectric constant, specific heat,
and magnetic torque consists of several multiferroically ordered phases, which are in excellent agreement with theory. [1] Y. Kamiya and C. Batista, Phys. Rev.
Lett. 108, 097202 (2012).
5:18PM C43.00013 Developing rich H vs. T diagrams of molecule-based multiferroics , AMANDA

CLUNE, KENDALL HUGHEY, Univ of Tennessee, Knoxville, NANDITA ABHYANKAR, Florida State University, National High Magnetic Field Laboratory, SHA-
LINEE CHIKARA, National High Magnetic Field Laboratory, WEI TIAN, JAIME FERNANDEZ-BACA, Oak Ridge National Laboratory, VIVIEN ZAPF, National
High Magnetic Field Laboratory, MIKE WHANGBO, North Carolina State University, NARESH DALAL, Florida State University, National High Magnetic Field
Laboratory, JOHN SINGLETON, National High Magnetic Field Laboratory, JANICE MUSFELDT, Univ of Tennessee, Knoxville The magnetization of two
molecule-based multiferroics, (CH3 )2 NH2 ]Mn(HCOO)3 and (NH4 )2 FeCl5 H2 O, was measured using pulsed magnetic fields of up to 60 T and temperatures down
to 0.5 K, to reveal their H vs. T phase diagrams. The results were compared with spin-density calculations, polarization measurements, neutron scattering, and
magneto-infrared spectroscopy to understand the spin behavior of the two compounds. The ability of these experimental techniques to completely parameterize
the quantum magnetism of such materials, combined with the use of molecular architecture to adjust bond lengths, potentials and interaction strengths with
great subtlety, promises to yield significant progress in the field of multiferroics.

Session C44 DMP: Dirac and Weyl Semimetals: Theory I 391 - Rahul Roy, University of California, Los
Angeles
2:30PM C44.00001 Filling-enforced semi-metals in magnetic-ordered materials , XU YANG, YING RAN,

Boston College Semi-metals with point-like or line-like Fermi surfaces are under intensive studies recently. Among them, Dirac semi-metals and nodal-line
semi-metals are usually found in time-reversal symmetric system. Here we report two kinds of semi-metals at certain electron filling fractions in materials with
build-in magnetic order. The first example is a material in which time-reversal symmetry T and inversion symmetry I are broken due to the magnetic moment
but their combination IT is preserved. This symmetry IT, together with other space group symmetries, protects Dirac points at certain high-symmetry points.
The second example is a material with certain magnetic space group symmetry, which, at certain filling, must have nodal rings around high symmetry points.
Our results extend the search for semi-metals in T-invariant materials to that in magnetic materials, and provide a platform for the interesting interplay between
magnetism and exotic phases.
2:42PM C44.00002 Dirac Fermions in an Antiferromagnetic Semimetal1 , PEIZHE TANG, QUAN ZHOU,
GANG XU, SHOU-CHENG ZHANG, Stanford Univ, PROF. SHOU-CHENG ZHANGS GROUP TEAM Analogues of the elementary particles have been
extensively searched for in condensed matter systems for both scientific interest and technological applications. Recently, massless Dirac fermions were found to
emerge as low energy excitations in materials now known as Dirac semimetals. All the currently known Dirac semimetals are nonmagnetic with both time-reversal
symmetry T and inversion symmetry P. Here we show that Dirac fermions can exist in one type of antiferromagnetic systems, where both T and P are broken
but their combination PT is respected. We propose orthorhombic antiferromagnet CuMnAs as a candidate, analyze the robustness of the Dirac points under
symmetry protections, and demonstrate its distinctive bulk dispersions as well as the corresponding surface states by ab initio calculations. Our results provide
a possible platform to study the interplay of Dirac fermion physics and magnetism.
1 Weacknowledge the DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under contract DE-AC02-76SF00515, NSF
under Grant No.DMR-1305677 and FAME, one of six centers of STARnet
2:54PM C44.00003 Topological Weyl Semimetal Materials: Charge and Spin Transport in the
Bulk , BINGHAI YAN, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany Thus far Weyl semimetals have been discovered in many
materials such as TaAs (type-I) and MoTe2 (type-II). In this talk, I will first introduce themagneto-transport properties of TaAs- and MoTe2-type Weyl materials,
where large magnetoresistance with strong quantum oscillations commonly exists [1,2]. We have reconstructed the 3D bulk Fermi surfaces from the quantum
oscillations and band structure calculations [3,4,5], so that their magneto-transport behaviour can be furtherunderstood. Based on the band structure of Weyl
materials, I will demonstrate the large spin Hall effect in both type-I and type-II Weyl semimetals [6]. The spin Hall effect, which can convert the charge current
to spin current efficiently, not only paves a way for the application in spintronics, but also indicates a new guideline to design Weyl and Dirac semimetals from
the pool of spintronic materials [7]. References: [1] Nature Phys. 11, 645 (2015).[2] Nature Comm. 7, 11038 (2016). [3] Phys. Rev. B 93, 121105 (2016).
(2016). [4] Phys. Rev. Lett. 117, 146401 (2016). [5] Nature Comm. 7, 11615 (2016). [6] Phys. Rev. Lett. 117, 146403 (2016). [7] arXiv:1608.03404 (2016).
3:30PM C44.00004 Correlation and transport phenomena in topological nodal-loop

semimetals1 , JIANPENG LIU, LEON BALENTS, Kavli Institute for Theoretical Physics, University of California, Santa Barbara We theoretically
study the unique physical properties of topological nodal-loop semimetals protected by the coexistence of time-reversal and inversion symmetries with negligible
spin-orbit coupling. We argue that strong correlation effects occur at the surface of such systems for relatively small Hubbard interaction U , due to the narrow
bandwidth of the drumhead surface states. Our Hartree-Fock and RPA calculations indicate that surface ferromagnetic and surface charge-ordered phases
appear at small interactions, whose order parameters are exponentially localized at the surface. The transition from a non-ordered to a surface ferromagnetic
phase is characterized by the surface-mode divergence of spin susceptibility. The quantum critical behavior of the surface ferromagnetic transition is nontrivial
in the sense that the surface spin order parameter couple to Fermi-surface excitations from both surface and bulk states, leading to unconventional Landau
damping and consequently a naive dynamical critical exponent z 1. We also show that, quantum oscillations arise due to bulk states. The bulk magnetic
susceptibility diverges logarithmically whenever the nodal loop exactly overlaps with a quantized magnetic orbit in the bulk Brillouin zone.
1 This work was supported by the National Science Foundation under grant NSF DMR1506119
3:42PM C44.00005 Strategies for Designing Magnetic Weyl Semimetals , GUOQING CHANG, Natl Univ
of Singapore, SU-YANG XU, HAO ZHENG, Princeton Univ, BAHADUR SINGH, CHUANG-HAN HSU, Natl Univ of Singapore, SHIN-MING HUANG, Natl
Sun Yat-Sen Uni, GUANG BIAN, ILYA BELOPOLSKI, DANIEL S. SANCHEZ, NASSER ALIDOUST, Princeton Univ, TAY-RONG CHANG, Natl Tsing Hua
Univ, HONG LU, XIAO ZHANG, YI BIAN, Peking Univ, ZHI-MING YU, SHENGYUAN A. YANG, Singapore Univ of Technology and Design, HORNG-TAY
JENG, Natl Tsing Hua Univ, TITUS NEUPERT, Princeton Univ, SHUANG JIA, Peking Univ, ARUN BANSIL, Northeastern Univ, HSIN LIN, Natl Univ
of Singapore, M. ZAHID HASAN, Princeton Univ Weyl semimetals are novel topological conductors that host Weyl fermions as emergent quasiparticles.
Weyl quasiparticles can arise through the breaking of either the inversion or time-reversal symmetry. Although the first inversion-breaking Weyl semimetal was
discovered recently in TaAs, its magnetic counterpart has remained elusive. The time-reversal breaking Weyl phase is predicted to exhibit exotic properties distinct
from the inversion-breaking phases. Here we propose and compare different strategies for designing Weyl semimetals, and identify a large class of magnetic
Weyl semimetals in RAlGe[1 2] and Co2TiX[3] families. We will also illustrate our approach for generating magnetic Weyl nodes from Nexus fermions[4].
1 S-Y. Xu et al, arXiv: 1603.07318
2 G. Chang et al, arXiv: 1604.02124
3:54PM C44.00006 Space group protection of Dirac manifolds: a roadmap towards topological
semimetal materials , ADRIEN BOUHON, ANNICA BLACK-SCHAFFER, Uppsala Univ Combining space group representation theory and multi-
band Berry phase arguments we derive simple algebraic rules that can be used to predict global protection of Dirac points, Dirac lines, and Dirac surfaces as a
function of the space group. This approach leads to many robust predictions concerning real material candidates.
4:06PM C44.00007 Cubic Dirac fermions in quasi-one-dimensional transition-metal chalco-

genide semimetals immune to Peierls distortion1 , QIHANG LIU, ALEX ZUNGER, University of Colorado, Boulder A Cubic
Dirac Fermion in condensed-matter physics refers to a band crossing in periodic solids that has 4-fold degeneracy with cubic dispersions in certain directions.
Such a crystalline symmetry induced fermion is composed of 6 Weyl fermions where 3 have left-handed and 3 have right-handed chirality, and constitutes one
of the new fermions that have no counterpart in high-energy physics. However, no prediction has yet pointed to a plausible example of a material candidate
hosting such a cubically-dispersed Dirac semimetal (CDSM). Here we establish the design principles for CDSM finding that only 2 out of 230 space groups possess
the required symmetry elements. Adding the required band occupancy criteria, we conduct a material search using density functional band theory identifying
a group of quasi-one-dimensional molybdenum chalcogenide compounds A(MoX)3 (A = Na, K, Rb, In, Tl; X = S, Se, Te) with space group P63 /m as ideal
CDSM candidates. Studying the stability of the A(MoX)3 family towards a Peierls distortion reveals a few candidates such as Rb(MoTe)3 and Tl(MoTe)3 that
are resilliant to Peierls distortion, thus retaining the metallic character.
1 Thiswork was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
under Grant No. DE-FG02-13ER46959 to University of Colorado, Boulder.
4:18PM C44.00008 Type-II Symmetry-Protected Topological Dirac Semimetals , TAY-RONG CHANG,

National Tsing Hua U., SU-YANG XU, DANIEL S. SANCHEZ, Princeton U., WEI-FENG TSAI, National U. of Singapore, SHIN-MING HUANG, National
Sun Yat-Sen U., GUOQING CHANG, CHUANG-HAN HSU, National U. of Singapore, GUANG BIAN, ILYA BELOPOLSKI, Princeton U., ZHI-MING YU,
SHENGYUAN A. YANG, Singapore U. of Tec. and Design, TITUS NEUPERT, U. of Zurich, Switzerland, HORNG-TAY JENG, National Tsing Hua U, HSIN
LIN, National U. of Singapore, M. ZAHID HASAN, Princeton U. The discoveries of Dirac and Weyl semimetal states in real materials led to the realizations
of elementary particle analogs in table-top experiments. Recently, a new type of Weyl fermion attracted interest because it strongly violates Lorentz symmetry
whose analog does not exist in the Standard Model. While this state has been dubbed the type-II Weyl semimetal and predicted in a number of materials,
its Dirac counterpart has remained elusive. In this work, we propose the concept of the type-II Dirac fermion and theoretically identify this new state in MA3
(M=V, Nb, Ta; A=Al, Ga, In) [1]. We show that the VAl3 family features a pair of type-II Dirac nodes and that each Dirac node consists of four type-II Weyl
nodes via symmetry breaking. Furthermore, we predict the Landau level spectrum arising from the type-II Dirac fermions in VAl3 that is distinct from that of
known Dirac/Weyl semimetals. We also show a topological phase transition from a type-II Dirac to a quadratic Weyl or a topological crystalline insulator via
crystalline distortions.
[1] T.-R. Chang et al., arXiv:1606.07555
4:30PM C44.00009 Hourglass semimetals , LUYANG WANG, SHAO-KAI JIAN, HONG YAO, Tsinghua University It was
recently found that nonsymmorphic space group symmetries can protect surface states with hourglass-like dispersion. Here, we show that such dispersion
can also appear in the bulk of systems which have nonsymmorphic symmetries. We construct lattice models with hourglass-like band structures in the bulk
of systems in one, two, and three dimensions, which are protected by nonsymmorphic symmetries and time reversal symmetry. We name such materials as
hourglass semimetals, since they all have point or line node degeneracies due to the hourglass-like dispersion. In three dimensions, the hourglass nodal lines
in high symmetry planes are protected by glide reflection symmetry, while the hourglass Weyl points at high symmetry axes are protected by screw rotation
symmetry. In the latter case, the hourglass Weyl semimetals host four Weyl points at each screw invariant axis, which can collectively disappear and reemerge
when tuning spin-orbit couplings. These Weyl points are stable even if perturbations that break all the symmetries are turned on, but their locations shift away
from the high symmetry axes. This scenario also provides a systematic way to find new nodal line and Weyl semimetals.
4:42PM C44.00010 Disorder-induced transport properties in Weyl semimetals , CAIO LEWENKOPF,

BRUNO RIZZO, Universidade Federal Fluminense, ALEXIS HERNANDEZ, Universidade Federal do Rio de Janeiro We study the transport properties of
Weyl semimetals in the presence of generic disorder. We propose a discretization scheme of the Weyl Hamiltonian that avoids the fermion doubling problem
and allows to include an external magnetic field, making possible a direct calculation of spectral and magnetotransport properties. We show the efficiency of the
method by calculating the density of states near the Weyl point and of quantum transport properties at the Weyl point in a variety of situations and comparing
with the literature results. We consider external magnetic fields to study the effect of disorder in the magnetoconductivity near a Weyl node, analysing the
possibility of a disorder-induced phase transition from a pseudo-ballistic to a diffusive regime.
4:54PM C44.00011 Hyperbolic Weyl point in reciprocal chiral metamaterial.1 , MENG XIAO, QIAN LIN,
SHANHUI FAN, Stanford Univ - Ginzton Lab Weyl point is a topological singular point in the momentum space. There are two types of Weyl points, type-I
and type-II, both are topologically nontrivial but exhibit very different physical properties. In this work, we report the existence of Weyl points in a class of
non-central symmetric metamaterials which preserves time reversal symmetry. We break inversion symmetry utilizing chiral coupling between the electric and
magnetic fields. The exploration of Weyl point in metamaterials as described by homogeneous effective material parameters is of fundamental interest since
the wavevector space of such meta-material is non-compact, which is in contrast with the wavevector space of periodic systems which is always topologically
compact. This class of metamaterial exhibits either type-I or type-II Weyl points depending on its non-local response. We also provide a physical realization
of such metamaterial consisting of an array of metal wires in the shape of elliptical helixes which exhibits type-II Weyl points. Such meta-material should be
relatively straightforward to construct experimentally in both microwave and near-infrared region.
1 This work is supported by the U. S. Air Force of Scientific Research (Grant No. FA9550-12-1-0471)

Session C46 GQI: Superconducting Qubits: Control and Crosstalk 393 - Benjamin Palmer, Laboratory
for Physical Sciences
2:30PM C46.00001 Josephson Junction Double-Balanced Modulator for Qubit Control , OFER
NAAMAN, JOSHUA STRONG, DAVID FERGUSON, JONATHAN EGAN, ROBERT HINKEY, NANCYJANE BAILEY, Northrop Grumman We report on a
double-balanced modulator built with a Josephson junction bridge embedded in a band-pass network. The device was engineered to operate in the 6-10 GHz
range, dissipate no power on chip, exhibit saturation powers in excess of 1 nW, and actuate using flux signals with IF bandwidth from DC to 850 MHz. We
discuss the characterization of the device performance using S-parameter and saturation power measurements, and demonstrate its balanced operation in a
carrier-suppressed modulation experiment. The device can be integrated with passive components to implement an on-chip vector modulator functioning as a
drop-in replacement for the ubiquitous I/Q mixer.
2:42PM C46.00002 A Josephson Junction based SPDT switch , HELIN ZHANG, NATHAN EARNEST, YAO LU,
RUICHAO MA, SRIVATSAN CHAKRAM, DAVID SCHUSTER, Univ of Chicago RF microwave switches are useful tools in cryogenic experiments, allowing
for multiple experiments to be connected to a single cryogenic measurement chain. However, these switches dissipate a substantial amount of heat, preventing
fast switching. Josephson junction (JJ) are a promising avenue for realizing millikelvin microwave switching[1,2]. We present a JJ based single-pole-double throw
(SPDT) switch that has fast switching time, no heat dissipation, large on/off contrast, and works over a wide bandwidth. The switch can be used for real-time
switching between experiments, routing single photons, or even generating entanglement. We will describe the design of the switch and present experimental
characterization of its performance.
[1]. Benjamin J. Chapman, Bradley A. Moores, Eric I. Rosenthal, Joseph Kerckho, K. W. Lehnert General purpose multiplexing device for cryogenic microwave
systems, Appl. Phys. Lett. 108, 222602 (2016)
[2]. O. Naaman, J. A. Strong, D. G. Ferguson, J. Egan, N. Bailey, R. T. Hinkey Josephson junction microwave modulators for qubit control, arXiv:1610.07987v1
2:54PM C46.00003 Direct Synthesis of Microwave Waveforms for Quantum Computing , JAMES
RAFTERY, IBM, ANDREI VRAJITOAREA, GENGYAN ZHANG, ZHAOQI LENG, SRIKANTH SRINIVASAN, ANDREW HOUCK, Princeton University
Current state of the art quantum computing experiments in the microwave regime use control pulses generated by modulating microwave tones with baseband
signals generated by an arbitrary waveform generator (AWG). Recent advances in digital analog conversion technology have made it possible to directly synthesize
arbitrary microwave pulses with sampling rates of 65 gigasamples per second (GSa/s) or higher. These new ultra-wide bandwidth AWGs could dramatically
simplify the classical control chain for quantum computing experiments, presenting potential cost savings and reducing the number of components that need to
be carefully calibrated. Here we use a Keysight M8195A AWG to study the viability of such a simplified scheme, demonstrating randomized benchmarking of a
superconducting qubit with high fidelity.
3:06PM C46.00004 Superconducting Qubit with Integrated Single Flux Quantum Controller
Part I: Theory and Fabrication , MATTHEW BECK, EDWARD LEONARD JR., TED THORBECK1 , SHAOJIANG ZHU, University of
Wisconsin - Madison, CALEB HOWINGTON, JJ NELSON, BRITTON PLOURDE, Syracuse University, ROBERT MCDERMOTT, University of Wisconsin -
Madison As the size of quantum processors grow, so do the classical control requirements. The single flux quantum (SFQ) Josephson digital logic family
offers an attractive route to proximal classical control of multi-qubit processors. Here we describe coherent control of qubits via trains of SFQ pulses. We
discuss the fabrication of an SFQ-based pulse generator and a superconducting transmon qubit on a single chip. Sources of excess microwave loss stemming
from the complex multilayer fabrication of the SFQ circuit are discussed. We show how to mitigate this loss through judicious choice of process workflow and
appropriate use of sacrificial protection layers.
1 Present address: IBM T.J. Watson Research Center

3:18PM C46.00005 Superconducting Qubit with Integrated Single Flux Quantum Controller
Part II: Experimental Characterization , EDWARD LEONARD JR., MATTHEW BECK, TED THORBECK1 , SHAOJIANG ZHU,
University of Wisconsin - Madison, CALEB HOWINGTON, JJ NELSON, BRITTON PLOURDE, Syracuse University, ROBERT MCDERMOTT, University of
Wisconsin - Madison We describe the characterization of a single flux quantum (SFQ) pulse generator cofabricated with a superconducting quantum circuit
on a single chip. Resonant trains of SFQ pulses are used to induce coherent qubit rotations on the Bloch sphere. We describe the SFQ drive characteristics
of the qubit at the fundamental transition frequency and at subharmonics (01 /n, n = 2, 3, 4, . . .). We address the issue of quasiparticle poisoning due to the
proximal SFQ pulse generator, and we characterize the fidelity of SFQ-based rotations using randomized benchmarking.
1 Present address: IBM T.J. Watson Research Center
3:30PM C46.00006 Autonomous Reversible Fluxon Logic Gates , WALTRAUT WUSTMANN, KEVIN D. OSBORN,
Laboratory for Physical Sciences, College Park, MD, OSBORN TEAM The low-dissipative motion of fluxons in long Josephson junctions (LJJ) may be exploited
in future computational settings such as reversible digital computing and flux qubit readout. The former aims to minimize energy cost per logical operation
and in the latter a fluxon delay dependent on the state of the flux qubit is detected. We study the scattering of fluxons between LJJs which are connected by
a special interface containing only a few ordinary JJs. The structure exhibits intriguing phenomena, where the fluxon is forward-scattered as either fluxon or
antifluxon, depending on the interface parameters. These processes are moreover reversible, involving almost no energy loss. We identify the phenomena with
the Identity and NOT gate, respectively, by noting that the fluxon and antifluxon can represent the two bit states. Unlike existing reversible digital logic which
rely on adiabatic external drives, these reversible gates are autonomous. The gate dynamics are quantitatively captured by a collective coordinate approach
using only two variables, where each one represents a LJJ field using a fluxon and mirror antifluxon. We then show that a reversible 2-bit gate can be made
which is related to the dynamics of the 1-bit gates.
3:42PM C46.00007 On-chip control signal measurements for superconducting qubits , BROOKS
FOXEN, UC Santa Barbraa, ZIJUN CHEN, BEN CHIARO, ANDREW DUNSWORTH, CHARLES NEILL, CHRIS QUINTANA, JIM WENNER, UC Santa
Barbara, JOHN M. MARTINIS, UC Santa Barbara and Google Quantum Hardware, GOOGLE QUANTUM HARDWARE TEAM TEAM As superconducting
quantum computing circuits grow in complexity, efficiently tuning up high-fidelity gate operations will become increasingly important. Chip mounts, wire bonds,
and even commercial microwave connectors cause signal path irregularities that distort control waveforms in complex ways. I will present measurements of the
system transfer function, from room temperature DAC to superconducting chip, with the goal of parameterizing gate distortion. Additionally we can use this
model to improve the signal path and our gate performance.
3:54PM C46.00008 Crosstalk in superconducting quantum circuits , CHRISTIAN KRAGLUND ANDERSEN,

YVES SALATHE, JOHANNES HEINSOO, SEBASTIAN KRINNER, ANDRIAN BECKERT, ETH - Zurich, ALEXANDRE BLAIS, Universite de Sherbrooke,
ANDREAS WALLRAFF, ETH - Zurich Quantum information protocols beyond the simplest tests requires a large number of qubits to be implemented in a
scalable way with a design that allows for high fidelity one- and two-qubit gates and single-shot readout. However, practical designs typically suffer from unwanted
crosstalk between the qubits. In this talk we analyze the crosstalk from a theoretical point of view. We divide the crosstalk into three main contributions:
a constant qubit-qubit interaction, cross-driving leading to AC-stark shifts and cross-flux dependence leading to unwanted phase changes of the qubits. We
address how the crosstalk influences the performance of the chip and, in particular, how the crosstalk can be mitigated when scaling up the system to multiple
qubits to achieve a set of gates with minimal-crosstalk. Finally, we apply the analysis to an experimentally implemented qubit design.
4:06PM C46.00009 High Fidelity, Numerical Investigation of Cross Talk in a Multi-Qubit

Xmon Processor , ALIREZA NAJAFI-YAZDI, Anyon Systems Inc., JULIAN KELLY, JOHN MARTINIS, Google Unwanted electromagnetic
interference between qubits, transmission lines, flux lines and other elements of a superconducting quantum processor poses a challenge in engineering such
devices. This problem is exacerbated with scaling up the number of qubits. High fidelity, massively parallel computational toolkits, which can simulate the 3D
electromagnetic environment and all features of the device, are instrumental in addressing this challenge. In this work, we numerically investigated the crosstalk
between various elements of a multi-qubit quantum processor designed and tested by the Google team. The processor consists of 6 superconducting Xmon
qubits with flux lines and gatelines. The device also consists of a Purcell filter for readout. The simulations are carried out with a high fidelity, massively parallel
EM solver. We will present our findings regarding the sources of crosstalk in the device, as well as numerical model setup, and a comparison with available
experimental data.
4:18PM C46.00010 Design and characterization of a multi-qubit circuit for quantum

simulations1 , VINAY RAMASESH, KEVIN OBRIEN, ALLISON DOVE, JOHN MARK KREIKEBAUM, JAMES COLLESS, IRFAN SIDDIQI, Quantum
Nanoelectronics Laboratory, Department of Physics, University of California, Berkeley CA 94720, USA, QUANTUM NANOELECTRONICS LABORATORY
TEAM Superconducting qubits, due to remarkable progress in coherence times, have recently realized a variety of quantum simulation experiments. These
simulations, which promise to shed light on open questions in fields ranging from quantum chemistry to quantum chromodynamics, have largely been performed
with either a single qubit or a few coupled qubits. Implementing more sophisticated simulations requires scaling up the number of qubits on a single chip. Ad-
ditionally, the recent development of a broadband near-quantum-limited amplifier offers the possibility to simultaneously read out the state of multiple qubits on
a single device. We present initial progress on the design, fabrication, and characterization of such a multi-qubit cQED circuit, with a focus towards near-term
quantum simulation applications. This work was supported by the Army Research Office
1 This work was supported by the Army Research Office
4:30PM C46.00011 Engineering Signal Integrity in Multi-qubit Devices: Part I , WILLIAM OBRIEN,
ANDREW BESTWICK, MEHRNOOSH VAHIDPOUR, JON TYLER WHYLAND, JOEL ANGELES, DIEGO SCARABELLI, MARIUS VILLIERS, MICHAEL
CURTIS, ANTHONY POLLORENO, MICHAEL SELVANAYAGAM, ALEXANDER PAPAGEORGE, NICKOLAS RUBIN, CHAD RIGETTI, Rigetti Quantum
Computing Cross-talk between qubits can lead to coherence errors, which are particularly difficult to correct in a quantum algorithm. To mitigate noise
channels, we have developed a superconducting circuit architecture that partitions devices into shielded compartments with well-defined boundaries. These
structures are designed to isolate each component of the circuit. We describe the design and process flow for fabricating robust superconducting boundaries.
We present preliminary results on our success in attenuating unwanted cross-talk, while enabling the desired coupling among components.
4:42PM C46.00012 Engineering Signal Integrity in Multi-qubit Devices: Part II , MEHRNOOSH

VAHIDPOUR, WILLIAM OBRIEN, ANDREW BESTWICK, JOEL ANGELES, JON TYLER WHYLAND, DIEGO SCARABELLI, MARIUS VILLIERS, MICHAEL
CURTIS, ANTHONY POLLORENO, MICHAEL SELVANAYAGAM, ALEXANDER PAPAGEORGE, NICHOLAS RUBIN, CHAD RIGETTI, Rigetti Quantum
Computing Rapidly increasing complexity of quantum hardware presents novel engineering challenges in cryogenics and microwave design. The issue of signal
integrity comes to the forefront when designing a collection of individually-addressable qubits that share an electromagnetic environment. Engineering that
environment properly is imperative to reducing cross-talk and loss, and ensuring that gate operations can be performed with high fidelity. Recent progress in
novel fabrication techniques and practice is presented, showcasing a set of advancements that significantly improve signal isolation and reduce loss.
4:54PM C46.00013 Hardware for dynamic quantum computing experiments: Part I1 , BLAKE
JOHNSON, COLM RYAN, DIEGO RISTE, BRIAN DONOVAN, THOMAS OHKI, Raytheon BBN Technologies Static, pre-defined control sequences routinely
achieve high-fidelity operation on superconducting quantum processors. Efforts toward dynamic experiments depending on real-time information have mostly
proceeded through hardware duplication and triggers, requiring a combinatorial explosion in the number of channels. We provide a hardware efficient solution to
dynamic control with a complete platform of specialized FPGA-based control and readout electronics; these components enable arbitrary control flow, low-latency
feedback and/or feedforward, and scale far beyond single-qubit control and measurement. We will introduce the BBN Arbitrary Pulse Sequencer 2 (APS2)
control system and the X6 QDSP readout platform. The BBN APS2 features: a sequencer built around implementing short quantum gates, a sequence cache
to allow long sequences with branching structures, subroutines for code re-use, and a trigger distribution module to capture and distribute steering information.
The X6 QDSP features a single-stage DSP pipeline that combines demodulation with arbitrary integration kernels, and multiple taps to inspect data flow for
debugging and calibration. We will show system performance when putting it all together, including a latency budget for feedforward operations.
1 Thisresearch was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA),
through the Army Research Office contract no. W911NF-10-1-0324.
5:06PM C46.00014 Hardware for dynamic quantum computing experiments: Part II1 , DIEGO
RISTE, COLM RYAN, MARCUS DA SILVA, BRIAN DONOVAN, THOMAS OHKI, BLAKE JOHNSON, Raytheon BBN Technologies In fault-tolerant
quantum computing, non-transversal gates will require ancillary qubits to interact with the logical register. Measurements of these ancillas must then determine
subsequent logical operations in real time. Here we use the in-house developed BBN APS2 control system and X6 QDSP readout platform to test efficient
feedback and feed-forward protocols on small registers of physical transmon qubits. By comparing closed- and (postselected) open-loop experiments, we observe
no significant error added by feedback other than decoherence during its latency (< 0.02 T2? ). Demonstrations include the simultaneous reset of a three-qubit
register, deterministic entanglement by measurement, and teleportation.
1 Funded by ODNI, IARPA, through the ARO contract no. W911NF-10-1-0324. This document does not contain technology or technical data controlled
under either the U.S. International Traffic in Arms or the U.S. Export Administration Regulations.
5:18PM C46.00015 Using a Superconducting Qubit as a Millikelvin Vector Network Analyzer ,

MARKUS JERGER, ZENON ERIC VASSELIN, ARC Centre of Excellence for Engineered Quantum Systems, The University of Queensland, Brisbane, Queensland,
Australia, ARKADY FEDOROV, School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland, Australia In experiments that
require fast electrical control pulses, it is often crucial that the signal reaching the sample is a faithful reproduction of the intended signal. For highest precision,
the frequency-dependent transmission coefficient of the control line has to be taken into account. When both ends of the line are accessible, the transmission
coefficient is readily measured with a network analyzer, but when one end is inside a cryostat or signal transmission on the sample is to be taken into account
that can be challenging. We have developed a method for the in-situ characterization of the response of a cryogenic microwave input line with the aid of a
superconducting qubit. By periodically modulating the energy level splitting of the qubit, we determine the amplitude and phase of transmission of the line
controlling the level splitting from DC to 100s of megahertz at millikelvin temperatures. This can be directly applied to improve the fidelity of a number of
protocols, most notably controlled phase gates between two superconducting quantum bits using magnetic flux frequency control. These gates are the most
common way to generate two-qubit operations in superconducting quantum processors and their fidelities rely on frequency control on a nanosecond time scale.

Session C47 GMAG DMP FIAP: Damping and Spin Polarization in Heusler Alloys 394 - Michelle
Jamer, NIST
2:30PM C47.00001 Damping in Materials for Spintronic Applications1 , CLAUDIA MEWES, Department of
Physics and Astronomy / MINT Center, The University of Alabama, Tuscaloosa The next generation of spintronic devices relies strongly on the development
of new materials with high spin polarization, optimized intrinsic damping and tunable magnetic anisotropy. Therefore, technological progress in this area depends
heavily on the successful search for new materials as well as on a deeper understanding of the fundamental mechanisms of the spin polarization, the damping
and the magnetic anisotropy. This talk will focus on different aspects of materials with a low intrinsic relaxation rate. Our results are based on first principles
calculations in combination with a non-orthogonal tight-binding model to predict those material properties for complex materials [1-4] which can be used for
example in new spin based memory devices or logic devices. However, the intrinsic damping parameter predicted from first principle calculations does not take
into account adjacent layers that are present in the final device. Spin pumping is a well-known contribution that has to be taken into account for practical
applications using multilayer structures [1]. More recently a strong unidirectional contribution to the relaxation in exchange bias systems has been observed
experimentally [5]. To describe this phenomenon theoretically we use the formalism of an anisotropic Gilbert damping tensor that takes the place of the
(scalar) Gilbert damping parameter in the Landau-Lifshitz-Gilbert equation of motion. While for single crystals this anisotropy is expected to be small, making
experimental confirmation difficult, the broken symmetry in exchange bias systems provides an excellent testing ground to study the modified magnetization
dynamics under the influence of unidirectional damping. References: [1] Book chapter, ISBN: 978-981-4613-04-0, [2] Appl. Phys. Lett. 104, 22412 (2014), [3]
Appl. Phys. Lett. 95, 082502 (2009), [4] Appl. Phys. Lett. 95, 022509 (2009), [5] IEEE Magn. Lett. 1, 3500204 (2010).
1 C.K.A.
Mewes would like to thank her colleague T. Mewes and her students J.B. Mohammadi, A.E. Farrar. We acknowledge support by the NSF-
CAREER Award No. 1452670, and NSF-CAREER Award No. 0952929.
3:06PM C47.00002 Chemical-disorder effects in half-metallic Heusler alloys , RALPH SKOMSKI, YUN-
LONG JIN, University of Nebraska, Lincoln, JACE WAYBRIGHT, PARASHU KHAREL, South Dakota State University, ROHIT PATHAK, RENU CHOUDHARY,
ARTI KASHYAP, Indian Institute of Technology, Mandi, HP, India, D. J. SELLMYER, University of Nebraska, Lincoln The electronic structure, magnetism,
and conductivity of disordered Heusler alloys are investigated theoretically and experimentally. Emphasis is on Heuslers that are predicted to be half-metallic
or spin-gapless semiconducting in their fully ordered states, such as CoFeCrAl. Experimental alloys often exhibit resistivities of the order of 200 cm, which
is consistent with both dirty-metal and spin-gapless semiconducting behaviors, but a distinction can be made by comparing the residual resistivities of samples
having different degrees of order. The corresponding analysis shows that careful processing is necessary to keep the alloys in the spin-gapless semiconducting
regime. Several types of disorder occur in Y-type Heusler alloys, with different negative effects on half-metallicity and spin-gapless semiconductivity. A2 (or bcc)
disorder is most harmful but can be limited experimentally in CoFeCrAl thin films. B2 (or CsCl) disorder is less harmful, whereas L21 (normal Heusler) disorder,
corresponding to Fe-Co solid solubility is least harmful. The residual resistivity of the partially diorderd alluys is discussed as a carrier-localization effect.
This work is supported by DOE BES (DE-FG02-04ER46152, R.S.) and NSF DMREF (SusChEM 1436385, D.J.S.)
3:18PM C47.00003 Probing spin polarization in Heusler alloy thin films via point-contact
Andreev reflection1 , IPPEI SUZUKI, XIAOHANG ZHANG, TIEREN GAO, ICHIRO TAKEUCHI, Department of Materials Science and Engineering
& Center for Nanophysics and Advanced Materials, University of Maryland, College Park The utilization of the spins of electrons has led to many important
device applications. In order to further improve the spin-dependent signals in spintronic devices, incorporating half metals (i.e. materials with a spin polarization
of 100%) into current device designs is highly desired. Besides several confirmed examples of half metals, such as CrO2 , mixed-valence manganites, etc., Heusler
alloys have also been predicted to exhibit a tunable spin polarization that can reach as high as 100%. In this work, we use a combinatorial fabrication method
together with point-contact Andreev reflection (PCAR) measurements to determine the spin polarization in Heusler alloys. Both single-composition Co2 FeAl
thin films and composition-spread thin films were fabricated on Si (001) or MgO (001) substrates in a DC magnetron co-sputtering system with a base pressure
below 5 107 Torr. X-ray diffraction measurements indicate that the films are primarily c-axis orientated. In order to suppress the current crowding effect and
also increase the junction stability during the PCAR measurements, various buffer layers and/or capping layers were adapted. Further, by using a pre-sharpened
Nb tip to complete a superconductor/ferromagnet junction for each sample, a spin polarization in a range of 55%-65% has been obtained at low temperatures.
1 This work is supported by C-SPIN and CNAM.
3:30PM C47.00004 Growth and characterization of half-Heusler half-metal candidate

CoTi1x Fex Sb1 , SEAN HARRINGTON, TOBIAS BROWN, ANTHONY RICE, University of California - Santa Barbara, OZGE MERCAN, LEYLA
OLAKEROL ARSLAN, Gebze Technical University, Physics Department, Kocaeli, 41400 Turkey, CHRIS PALMSTRM, University of California - Santa Barbara
Recent predictions suggest the semiconducting half-Heusler compound, CoTiSb, exhibits half-metallicity when substitutionally alloyed with Fe. However, to
date, few studies have examined the growth of high-quality single crystal thin films of Fe doped CoTiSb. Here, we report the epitaxial growth of the substi-
tutionally alloyed half-Heusler series CoTi1x Fex Sb by molecular beam epitaxy and the influence of Fe on the structural, electronic, and magnetic properties.
CoTi1x Fex Sb epitaxial films are grown on InAlAs (001) grown on InP (001) substrates for concentrations 0x1. The films are epitaxial and single crystalline,
as measured by reflection high-energy electron diffraction and XRD. For higher Fe content films a lower growth temperature is necessary to minimize interfacial
reactions. Using in-situ XPS, only small changes in the valence band are detected for Fe x0.15. Temperature dependent transport reveals thermally activated
behavior for x0.5. Ferromagnetism is observed in SQUID magnetometry with a Curie temperature >400K and a saturation magnetization of 3.4 B/Fe atom
formula unit. Ferromagnetic resonance indicates a transition from weak to strong interaction and homogeneity as Fe content is increased.
1 This work was supported by ONR-NSSEFF under N00014-15-1-2845 and the NSF MRSEC program as well as DPT under 2009K 120730
3:42PM C47.00005 Martensitic phase transitions in Ni2-xCrxMnGa Heusler alloys , ABDUL QUADER,
DR MAHMUD KHAN, Miami Univ The coupled first order magneto-crystalline transformation exhibited by ferromagnetic materials is of significant interest.
The martensitic phase transformation is one such transition that is often observed in intermetallic alloys like Ni2MnGa. The material has been extensively studied
for many years and it has been shown that the ferromagnetic transition temperature, TC, and the martensitic transformation temperature, TM, in this material
can be precisely controlled by manipulating the stoichiometry and/or by atomic doping. In one such recent study it was shown that the partial replacement of
Mn by Cr in Ni2Mn1-xCrxGa, caused an increase of TM and decrease of TC in the system. The most notable behavior was detected in the resistivity data of
the materials, in the vicinity of TM, step-like drop was observed in the resistivity data and the magnitude of the drop increased dramatically with increasing
Cr concentration. Considering this atypical behavior in the resistivity data of Ni2Mn1-xCrxGa system, it is interesting to investigate the transport properties
of Ni2-xCrxMnGa system, where Ni (instead of Mn) is partially replaced with Cr. Therefore, we have investigated a series of Ni2-xCrxMnGa compounds by
x-ray diffraction, dc magnetization, and electrical resistivity measurements. The goal was to explore the change in the nature of the martensitic transformation
in the alloys caused by the Cr doping. The results show, TM decreases while TC increases with increasing Cr concentration. For x >0.2, no martensitic
transformation is observed in the materials. Interestingly, the sharp step-like drops observed in the resistivity of the Ni2Mn1-xCrxGa system was not observed
in the Ni2-xCrxMnGa materials. The experimental results are discussed considering the intrinsic disorder and associated electronic structure of the system. .
3:54PM C47.00006 Effects of pressure and strain on spin polarization of IrMnSb , PAVEL LUKASHEV,
IBRICA TUTIC, JULIANA HERRAN, University of Northern Iowa, BRADLEY STATEN, Pennsylvania State University, PAUL GRAY, University of Northern
Iowa, TULA PAUDEL, ANDREI SOKOLOV, EVGENY TSYMBAL, University of Nebraska - Lincoln A high degree of spin polarization in electron transport
is one of the most sought-after properties of a material which can be used in spintronics. An ideal candidate to exhibit highly spin-polarized current would be
a room temperature half-metal, a material which behaves as an insulator for one spin channel and as a conductor for the other spin channel. Computational
results on structural, magnetic, and electronic properties of a semi-Heusler compound, IrMnSb will be presented. This material has been reported to exhibit
pressure induced half-metallic transition. This result is confirmed, and explained by the reduction of the exchange splitting of the spin bands consistent with
the Stoner model for itinerant magnetism. It is also shown that the half-metallic transition is suppressed when instead of uniform pressure the bulk IrMnSb is
exposed to biaxial strain. This suppression of half-metallicity is driven by the epitaxial strain induced tetragonal distortion, which lifts the degeneracy of the Mn
3d t2g and eg orbitals and reduces the minority-spin band gap under compressive strain, thus preventing half-metallic transition. Finally, it is demonstrated that
in thin film geometry, surface states emerge in the minority-spin band gap, which has detrimental for practical applications impact on the spin polarization of
IrMnSb.
4:06PM C47.00007 Perpendicularly magnetized Mn-based binary films compatible with semi-
conductor in structure and technique1 , LIJUN ZHU, SHUAIHUA NIE, XUPENG ZHAO, SIWEI MAO, JIAXING XIAO, JUN LU,
JIANHUA ZHAO, Institute of Semiconductors, Chinese Academy of Sciences Ferromagnetic films with both high perpendicular anisotropy and good com-
patibility with semiconductors have great potential not only in semiconductor spintronic devices, but also in high-density integration of metallic spintronic
functional devices like nonvolatile MRAM on semiconductor circuits [1]. Recently, we have grown the high-quality L10 -MnGa and L10 -MnAl films on GaAs by
MBE, which show giant perpendicular magnetic anisotropy [2-5]. Moreover, annealing studies revealed the thermal stability of them up to at least 350C,
indicating its compatible with current semiconductor industry technique [3]. Here, we will present the orbital two-channel Kondo (2CK) effect observed in
ferromagnetic L10 -MnAl and L10 -MnGa, which provide the first evidence for the presence of 2CK effect in a ferromagnet [6-8]. The tunneling magnetic
resistivity of L10 -MnGa-based perpendicularly magnetic tunnel junctions will also be mentioned. References: [1] Appl. Phys. A 111 (2013) 379; [2] Adv.
Mater. 24 (2012) 4547; [3] Appl. Phys. Lett. 102 (2013) 132403; [4] Appl. Phys. Lett. 102 (2013) 152405; [5] Phys. Rev. B 89 (2014) 220406(R); [6] Nature
Commun. 7 (2016) 10817; [7] Phys. Rev. B 93 (2016) 195112; [8] Sci. Rep. 6 (2016) 34549
1 This work was supported partly by MOST of China (grant no. 2015CB921503) and NSFC (grant no. 61334006)
4:18PM C47.00008 Synthesis of low-moment CrVTiAl: a potential room temperature spin
filter , GREGORY STEPHEN, JACOB WOLFSBERG, IAN MCDONALD, BRIAN LEJEUNE, LAURA LEWIS, DON HEIMAN, Northeastern University
The efficient production of spin-polarized currents at room temperature is fundamental to the advancement of spintronics. Spin-filter materials semiconductors
with unequal band gaps for each spin channel can generate spin-polarized current without the need for spin-polarizing electrodes. In addition, a spin-filter
material with zero magnetic moment would have the advantage of not producing fringing fields to interfere with neighboring components. Several quaternary
Heusler compounds have recently been predicted to have spin-filter properties and Curie temperatures TC >1000 K[1]. In this work, CrVTiAl has been
synthesized in the Y-type Heusler structure, as confirmed by X-ray diffractometry. Magnetization measurements exhibit an exceptionally small temperature-
independent moment of 103 B /f.u. up to 400 K, a result that is consistent with zero-moment ferrimagnetism. In addition, temperature dependent resistivity
measurements reveal the existence of a semiconducting conduction channel. These results suggest that CrVTiAl is a promising candidate for future spintronic
devices. [1] I. Galanakis, K. Ozdogan, and E. Sasoglu, J. Phys. Condens. Matter 26, 086003 (2014).
4:30PM C47.00009 Low moment ferrimagnetism in Mn3 Al as probed by Polarized Neutron

Reflectometry1 , MICHELLE JAMER, NIST - Natl Inst of Stds & Tech , YUNG-JUI WANG, Northeastern University, JULIE BORCHERS, BRIAN
KIRBY, NIST - Natl Inst of Stds & Tech, BERNARDO BARBIELLINI, ARUN BANSIL, DON HEIMAN, Northeastern University For future spintronic devices,
it is paramount to limit stray magnetic interactions which can negatively impact spin injection. A new class of materials called half-metallic antiferromagnets
or compensated ferrimagnets have been proposed to remedy this problem. In this work, Mn3 Al thin films have shown promising room temperature low-moment
ferrimagnetic magnetic properties. Epitaxial Mn3 Al thin films (50 nm) were grown on desorbed GaAs(001) substrates via MBE at 200 o C and annealed further
to temperatures between 250 - 350 o C. The D03 Heusler-type phase was determined by X-ray diffraction with texturing in the [311] direction. Density functional
theory, performed using VASP, indicated that the crystallographic structure of Mn3 Al is able to form energetically with a low magnetic moment (0.017 B /f.u.)
despite some epitaxial distortion. SQUID magnetometry confirmed the low magnetic moment and high Curie temperature (610 K) of the structure. Polarized
Neutron Reflectometry was used to determine the effect of epitaxy on the magnetic moment of Mn3 Al, and analysis confirms a low magnetic moment (0.11
B /f.u.) for the samples annealed at temperatures between 200-300 o C. This analysis further suggests that the relaxation of the Mn3 Al at the interface.
1 National Science Foundation ECCS-1402738
4:42PM C47.00010 Spin excitation gap in epitaxial Co2FeSi thin films revealed by longitudinal
resistivity and negative magnetoresistance1 , C. LIU, P. DANG, University of Minnesota, S. PATEL, University of California, Santa
Barbara, D. LATTERY, J. ZHU, X.J. WANG, University of Minnesota, C. J. PALMSTRM, University of California, Santa Barbara, P. A. CROWELL, University
of Minnesota Heusler alloys hold great promise for spintronic applications because of their potential half-metallicity, as suggested by electronic structure
calculations for certain cases, such as Co2 Fex Mn1x Si [B. Balke et al., PRB 74, 104405 (2006)]. Here we report on signatures of a minority spin gap in Co2 FeSi
using transport measurements. The 5-nm thick Co2 FeSi thin film sample studied in this work is grown epitaxially on a GaAs (100) substrate. In addition to
typical phonon and weak-localization contributions, the temperature dependence of the resistivity shows a spin-fluctuation contribution that is suppressed at
low temperatures, consistent with the presence of a minority spin gap of approximately 500 K. Most significantly, the Co2 FeSi shows a linear and isotropic
negative magnetoresistance that increases with increasing temperature, reaching a magnitude of 0.012 cm T1 at room temperature. Once the weak
localization contribution at low temperature is removed, the temperature dependence of the negative magnetoresistance can be fitted using a simple model that
includes a zero-field spin gap obtained from the resistivity measurement and a field-dependent contribution that can be obtained from ferromagnetic resonance
measurements.
1 This work was supported by STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.
4:54PM C47.00011 Heusler B2-Co2 MnSi-based spin valves on silicon , LIJUN ZHU, RYAN TAPPING, DANIEL
RALPH, ROBERT BUHRMAN, Cornell University The Heusler alloy Co2 MnSi with a B2- or L21 -order has attracted a great deal of attention in the field of
spintronics due to the half metallicity of the fully ordered structure. There have been extensive reports on the epitaxial growth and the high spin polarization of
Co2 MnSi films on MgO substrates. However, in order to be compatible with current CMOS techniques, the potential magnetic memories application requires
spin valve or magnetic tunneling junction stacks that can be integrated onto silicon. So far, the growth of B2- or L21 -ordered Co2 MnSi on silicon has
remained challenging. Here we report on the growth of (001)-orientated B2-Co2 MnSi films sputtered on oxidized silicon wafers as well as their application in
spin valve devices where the structural and magnetic properties of the B2-Co2 MnSi films were optimized by varying the post-annealing temperature and Mn
atomic concentration. We will also report on the effects of post-annealing and variation of the Mn-composition on the giant magnetoresistance behavior of
current-perpendicular-to-plane spin valves that utilize the B2-Co2 MnSi electrodes.
5:06PM C47.00012 Probing the magnetic structure of Co2 Fex Mn1x Si thin films , ADAM HAUSER, KA
MING LAW, SMRITI RANJIT, MICHAEL BARTZ, JOSHUA PHILLIPS, University of Alabama, MIHIR PENDHARKAR, SAHILL PATEL, CHRIS PALMSTROM,
University of California, Santa Barbara We have analyzed the magnetic configuration for highly ordered epitaxial thin films across the Co2 Fex Mn1x Si
compositional series (x = 0, 0.3, 0.7, 1) by x-ray circular magnetic dichroism (XMCD) and x-ray absorption spectroscopy (XAS). These measurements give the
element-specific electronic structure of each film, as well as the spin and orbital moments. We will combine these results with conventional magnetometry and
microscopy to explain variations from expected Slater-Pauling-like behavior that we see in material and device properties as a function of stoichiometry.

Session C48 GMAG DMP DCOMP FIAP: Spin and Valley Dynamics in TMDs 395 - Hanan Dery,
University of Rochester
2:30PM C48.00001 Photoluminescence polarization in monolayer WSe2 1 , A.T. HANBICKI, M. CURRIE,

Naval Research Laboratory, G. KIOSEOGLOU, University of Crete, A.L. FRIEDMAN, B.T. JONKER, Naval Research Laboratory Monolayer materials such
as WS2 or WSe2 are direct gap semiconductors with degenerate, yet inequivalent k-points at K and K. The valence band maxima for K and K have spin states
of opposite sense enabling one to selectively populate each valley independently with circularly polarized light. Subsequent valley populations can be determined
via the polarization of emitted light. Optical emission is dominated by neutral and charged exciton (trion) features, and changes in emitted polarization provide
insight into the fundamental processes of intervalley scattering. We measure the circular polarization of WSe2 monolayers as a function of temperature and
excitation energy for both continuous wave (cw) and pulsed lasers. We find the temperature dependence of the trion follows the same trend as that of the
neutral exciton, however, the initial polarization of the trion is significantly larger. Indeed, when excited with a cw laser, the trion polarization is nearly twice
the polarization of the neutral exciton. When a pulsed laser is used as the excitation source however, the initial polarizations become very similar. We discuss
the similarities and differences in the spectra for these different excitation sources in terms of carrier densities and screening.
1 This
work was supported by core programs at NRL and the NRL Nanoscience Institute, and by the Air Force Office of Scientific Research AOARD
14IOA018-134141.
2:42PM C48.00002 Identifying the Reason for Variations in Circularly Polarized Photolumi-
nescence Values in Monolayer WS2 1 , KATHLEEN MCCREARY, MARC CURRIE, AUBREY HANBICKI, BEREND JONKER, Naval
Research Laboratory The unique electronic band structure in single layer WS2 provides the ability to selectively populate a desired valley by exciting with
circularly polarized light. The valley population is reflected through the circular polarization of photoluminescence (PL) and a high degree of circular polarization
has been predicted in WS2 . Interestingly, experimental work has shown this is not always the case. In particular, recent experimental investigations of monolayer
WS2 find near zero valley polarized emission from the neutral exciton under near resonant excitation. We investigate the circularly polarized PL in over twenty
WS2 monolayer samples synthesized using chemical vapor deposition. The room temperature circularly polarized emission (Pcirc ) values vary from 0% to 20%.
The samples also exhibit considerable variation in exciton lifetime, ranging from 300 ps to 1.5 ns, as measured by time resolved photoluminescence. Comparing
Pcirc with the exciton lifetimes (r ) reveals an inverse relation between the r and circular polarization, with samples exhibiting the longest r having the lowest
Pcirc and vice versa. Our findings suggest that 100% circular polarization will be achieved in samples exhibiting short r .
1 This
work was supported by core programs at NRL and the NRL Nanoscience Institute, and by the Air Force Office of Scientific Research AOARD
14IOA018-134141.
2:54PM C48.00003 Long-Lived Valley Polarization of Intra-Valley Trions in Monolayer WSe21

, KHA TRAN, AKSHAY SINGH, Univ of Texas, Austin, MIRCO KOLARCZIK, Technische Universitat Berlin, JOE SEIFERT, YIPING WANG, KAI HAO,
Univ of Texas, Austin, DENNIS PLESKOT, NATHANIEL GABOR, University of California, Riverside, SOPHIA HELMRICH, NINA OWSCHIMIKOW, ULRIKE
WOGGON, Technische Universitat Berlin, XIAOQIN LI, Univ of Texas, Austin We report distinct valley dynamics associated with intervalley and intravalley
trions in monolayer WSe2. Using circular two-color pump-probe spectroscopy, we observe no decay of a near-unity valley polarization associated with the
intra-valley trions during 25 ps, while the valley polarization of the inter-valley trions exhibits a fast decay of 4 ps. Moreover, we show that intrinsic dynamics
associated with the two types of trions can only be observed when they are excited resonantly. The exceptionally robust valley polarization associated with
resonantly created intravalley trions in monolayer WSe2 may be exploited for applications of valleytronic applications such as the valley Hall effect.
1 This
work is supported by NSF DMR-1306878, NSF EFMA-1542747, partly supported by SHINES, an Energy Frontier Research Center funded by the
US Department of Energy
3:06PM C48.00004 Control of Exciton Valley Coherence in Transition Metal Dichalcogenide

Monolayers1 , GANG WANG, CNRS-Toulouse University Current research on Transition Metal Dichalcogenide (TMD) Monolayers is stimulated by
their strong light-matter interaction and the possibility to use the valley index in addition to spin as an information carrier. The direct gap interband transitions
in TMD monolayers are governed by chiral optical selection rules. Determined by laser helicity, optical transitions in either the K+ or K- valley in momentum
space are induced. Very recently the optical generation of valley polarization and valley coherence (coherent superposition of valley states) have been reported.
In this work we go a step further by discussing the coherent manipulation of valley states. Linearly polarized laser excitation prepares a coherent superposition
of valley states. We demonstrate the control of the exciton valley coherence in monolayer WSe2 by tuning the applied magnetic field perpendicular to the
monolayer plane [1]. The induced valley Zeeman splitting between K+ and K- results in a change of the oscillation frequency of the superposition of the valley
states, which corresponds to a rotation of the exciton valley pseudo-spin. We show rotation of this coherent superposition of valley states by angles as large as
30 degrees in applied fields up to 9T and discuss valley coherence in other TMD monolayer materials. This exciton valley coherence control on ps time scale
could be an important step towards complete control of qubits based on the valley degree of freedom. [1] G. Wang et al, Phys. Rev. Lett. 117, 187401 (2016).
1 Incollaboration with X. Marie, T. Amand, C. Robert, F. Cadiz, P. Renucci, B. Urbaszek (Universit de Toulouse, INSA-CNRS-UPS, LPCNO, France),
B. L. Liu (Institute of Physics, Chinese Academy of Sciences, China) and we acknowledge ERC Grant No. 306719.
3:42PM C48.00005 Spin/valley dynamics of resident electrons and holes in gated monolayer
WSe2 , PRASENJIT DEY, LUYI YANG, SCOTT CROOKER, NHMFL, Los Alamos National Laboratory, CEDRIC ROBERT, GANG WANG, BERNHARD
URBASZEK, XAVIER MARIE, Institut National des Sciences Appliqus, Toulouse, XAVIER MARIE RESEARCH GROUP COLLABORATION Robust spin-
valley coupling is a key prerequisite for next generation spintronic and valleytronic devices. Monolayer transition metal dichalcogenides provide an excellent
platform to explore the spin-valley physics of electrons, holes and excitons. In contrast to the short (picosecond) recombination lifetimes of excitons and
trions, recent studies of electron-doped MoS2 and WS2 monolayers demonstrated surprisingly long (nanosecond) spin lifetimes and spin coherence of resident
electrons [1,2]. Here we use continuous wave (CW) and time-resolved Kerr rotation spectroscopy (TRKR) to explore the spin and valley polarization dynamics in
electrostatically-gated crystals of exfoliated monolayer WSe2 . Long-lived polarization dynamics of both resident electrons and holes are observed. Measurements
as a function of applied magnetic field, temperature, and carrier doping density will be presented. [1] Yang et al., Nature Phys. 11, 830 (2015). [2] Yang et al.,
Nano Lett. 15, 8250 (2015).
3:54PM C48.00006 Valley addressable exciton-polaritons in atomically thin MoSe2 , SCOTT DUFFER-
WIEL, T. P. LYONS, University of Sheffield, D. D. SOLYNSHKOV, Blaise Pascal University, A. A. P. TRICHET, University of Oxford, F. WITHERS, University
of Manchester, S. SCHWARZ, University of Sheffield, G. MALPUECH, Blaise Pascal University, J. M. SMITH, University of Oxford, K. S. NOVOSELOV,
University of Manchester, M. S. SKOLNICK, D. N. KRIZHANOVSKII, A. I. TARTAKOVSKII, University of Sheffield While conventional semiconductor tech-
nology relies on the manipulation of electrical charge for the implementation of computational logic, additional degrees of freedom such as spin offer alternative
avenues for the encoding of information. In TMD monolayers, where spin-valley locking is present, strong retention of valley chirality has been reported for
MoS2 , WSe2 and WS2 while MoSe2 shows low polarization retention. Here, we show that by placing monolayers of MoSe2 in an optical microcavity in the
strong light-matter coupling regime, the valley polarization is regained with an enhancement of up to 7X compared with the bare monolayer. Here, polaritons
introduce a fast relaxation mechanism which inhibits full valley spin relaxation of reservoir excitons due to the Maialle-Sham mechanism and allows for increased
retention of polarization. A dynamical model reproduces the detuning dependence through the incorporation of cavity-modified exciton relaxation, allowing an
estimate of the spin relaxation which is an order of magnitude faster than those reported in other TMDs. The valley addressability demonstrates the prospect
of valleytronic devices based upon MoSe2 embedded in photonic structures.
4:06PM C48.00007 Long-lived hole spin/valley polarization probed by time-resolved Kerr

rotation , XINLIN SONG, University of Michigan, SAIEN XIE, KIBUM KANG, JIWOONG PARK, Cornell University, VANESSA SIH, University of
Michigan Time-resolved Kerr rotation and photoluminescence measurements are performed on MOCVD-grown monolayer tungsten diselenide (WSe2 ). We
observe a long-lived Kerr rotation signal (around 80 ns) at 10 K, which is attributed to spin/valley polarization of the resident holes. This polarization is robust
to transverse magnetic field (up to 0.3 T) due to spin-orbit spin stabilization. Temperature-dependent photoluminescence measurements show a transition from
free exciton emission to localized exciton emission as the temperature decreases. Wavelength-dependent measurements reveal that only excitation near the
free exciton energy generates this long-lived spin/valley polarization. The long polarization lifetime supports the promise of transition metal dichalcogenides for
proposed spintronic and valleytronic devices and opens new investigations aimed at controlling spin/valley polarization in the valence band. (Nano Lett., 2016,
16(8), pp 5010-5014)
4:18PM C48.00008 Spin-dependence photocurrent for monolayer MoS2 with ferromagnetic
contacts , XIAO-XIAO ZHANG, EMMA DOHNER, Stanford Univ, YOU LAI, DMITRY SMIRNOV, NHMFL, Tallahassee, TONY HEINZ, Stanford Univ
In this paper, we examine charge transport between a monolayer of a semiconducting transition metal dichalcogenide (TMDC) and ferromagnetic contacts.
Using excitation of the TMDC (MoS2 ) monolayer at the optical band gap with circularly polarized light, we preferentially create photocarriers with a given
spin state. We then compare the photocurrent collected by the ferromagnetic contacts for different handednesses of the excitation to characterize the spin
dependence of the process. Consistent with a previous report in WS2 [1], we observe a significant modulation of the photocurrent with carrier spin. This effect
is confirmed by switching the alignment of the ferromagnetic domains in the contact by an external magnetic field under the same photoexcitation conditions.
We discuss the implications of our results for spin diffusion lengths. In addition, for comparison, samples with non-ferromagnetic contacts were measured as a
function of an applied out-of-plane magnetic field. A similar dependence of the photocurrent on the polarization state of the light was observed in this case.
This effect is, however, only present at a much higher magnetic field strengths and is of a different physical origin. [1]L. Xie and X. Cui, PNAS. USA 113,
37463750 (2014)
4:30PM C48.00009 Van der Waals Engineering of Ferromagnetic Semiconductor Heterostruc-

tures for Spin and Valleytronics , DING ZHONG, KYLE SEYLER, XIAYU LINPENG, University of Washington, RAN CHENG, NIKHIL
SIVADAS, Carnegie Mellon University, BEVIN HUANG, EMMA SCHMIDGALL, University of Washington, TAKASHI TANIGUCHI, KENJI WATANABE, Na-
tional Institute for Materials Science, Japan, MICHAEL MCGUIRE, Oak Ridge National Laboratory, WANG YAO, University of Hong Kong, DI XIAO, Carnegie
Mellon University, KAI-MEI FU, XIAODONG XU, University of Washington Monolayer transition metal dichalcogenides host easily accessible spin and valley
degrees of freedom that can be used to encode and process information. With the advent of van der Waals heterostructures, there are new opportunities to
engineer spin and valleytronic devices with more advanced functionalities. In this talk, we will describe a van der Waals heterostructure composed of a monolayer
semiconductor, WSe2, and an ultrathin layered ferromagnetic semiconductor, CrI3. The integration of the two materials enables a strong magnetic proximity
effect in WSe2 and spin-selective charge transfer from WSe2 to CrI3. Our photoluminescence measurements reveal large valley splitting at zero applied magnetic
field, as well as rapid switching of WSe2 valley splitting and polarization within small changes of the applied magnetic field. Moreover, the photoluminescence
detection of WSe2 valley pseudospin provides us with a simple yet powerful tool to probe the magnetization dynamics in the ultrathin CrI3.
4:42PM C48.00010 Gate-controllable magneto-optic Kerr effect in layered collinear

antiferromagnets1 , NIKHIL SIVADAS, School of Applied and Engineering Physics, Cornell University, Ithaca, New York 14853 USA, SATOSHI
OKAMOTO, Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA, DI XIAO, Department of Physics,
Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, USA Using symmetry arguments and a tight-binding model, we show that for layered collinear
antiferromagnets, magneto-optic effects can be generated and manipulated by controlling crystal symmetries through a gate voltage. This provides a promising
route for electric field manipulation of the magneto-optic effects without modifying the underlying magnetic structure. We further demonstrate the gate control
of magneto-optic Kerr effect (MOKE) in bilayer MnPSe3 using first-principles calculations. The field-induced inversion symmetry breaking effect leads to
gate-controllable MOKE whose direction of rotation can be switched by the reversal of the gate voltage.
1 This work is supported by AFOSR No. FA9550-12-1-0479 and FA9550-14-1-0277 and NSP No. EFRI-1433496.
4:54PM C48.00011 Manipulating spin-orbit coupled electrons in MoS21 , EDWARD ARIS FAJARDO,
ROLAND WINKLER, Northern Illinois University Using group theory, we derive the invariant expansion for the effective Hamiltonian of the electron states
near the K points of monolayer MoS2 . Our approach fully includes both spin-orbit coupling and the effect of perturbations such as external (or built-in) electric
and magnetic fields and strain. It provides a systematic strategy for manipulating the spin-orbit coupled electron dynamics in MoS2 and other transition metal
dichalcogenides.
1 Supported by the NSF under grant No. DMR-1310199.
5:06PM C48.00012 Exchange field induced valley splitting in monolayer WSe2 and WS2 , CHUAN
ZHAO, PEIYAO ZHANG, TENZIN NORDEN, State Univ of NY - Buffalo, RENAT SABIRIANOV, University of Nebraska-Omaha, GEORGE KIOSEOGLOU,
University of Crete, ATHOS PETROU, HAO ZENG, State Univ of NY - Buffalo Monolayer TMDCs such as WSe2 and WS2 are of great interest for
valleytronics applications. The broken inversion symmetry leads to two degenerate but inequivalent valleys K and K. Together with strong spin-orbit coupling
which splits the band edge states, K and K valleys have opposite spin characters, making it possible to selectively excite carriers within a particular valley using
circularly polarized light. Lifting the valley degeneracy allows for control of valley polarization by an electric field. We demonstrated recently that the exchange
field from a ferromagnetic EuS substrate can induce strongly enhanced valley splitting in monolayer WSe2 . In this work we show that exchange field effect is
dramatically different from that of an external field. We measured the A and B exciton transition energies of both WSe2 and WS2 on EuS substrates using
magneto-reflectance spectroscopy. We observed enhanced valley splitting for both samples, yet with opposite signs of the splitting. Moreover, the signs of valley
splitting are opposite for A and B excitons. We attribute these observations to a transition from ferromagnetic to anti-ferromagnetic exchange coupling
between EuS and different TMDC materials, since the exchange energy is highly sensitive to interatomic spacing. Using magnetic exchange field therefore
provides an attractive avenue for valley control in TMDCs beyond what can be achieved by an external field.
5:18PM C48.00013 Giant paramagnetism induced valley polarization of electrons in charge

tunable monolayer MoSe21 , PATRICK BACK, MEINRAD SIDLER, ATAC IMAMOGLU, ETH - Hoenggerberg Transition metal dichalco-
genide monolayers such as MoSe2 are strictly two-dimensional direct band-gap semiconductors with a graphene-like honeycomb lattice structure leading to an
emergent valley pseudospin degree of freedom. Even though understanding the limits of controllability of the valley pseudospin degree of freedom is of central
interest for applications, progress to date has been hindered by the difficulty in obtaining a high-degree of valley polarization of electrons or holes. In this work,
we use optical spectroscopy to demonstrate that application of moderate magnetic fields lead to near-complete valley polarization of electrons with densities as
high as 1.6x1012 cm2 . This unexpected behavior is a direct consequence of super paramagnetic (or valleytronic) response of conduction band electrons. Our
experiments pave the way for experiments exploiting the valley degree of freedom of charged carriers.
1 This work is supported by an ERC Advanced investigator grant (POLTDES) and NCCR QSIT

Session C49 GSOFT DPOLY: Reinforced (By) Water 396 - Ahmed Elbanna, Yuhang Hu, University of Illinois,
Urbana-Champaigne
2:30PM C49.00001 Mechanical behavior of hydrogels , ZHIGANG SUO, Harvard University Several recent findings
show that hydrogels can achieve properties and applications well beyond previously imagined. Most existing hydrogels, like Jell-O and tofu, are fragile and dry
out in open air. We have made hydrogels as tough as rubber, and retain water in low-humidity environment. We have used hydrogels to develop devices to
mimic the function of axons, nerves, and skins. They are highly stretchable and transparent. This talk describes the mechanical behavior of hydrogels. Emphasis
will be given to recent work on adhesion, fatigue resistance, and flaw tolerance.
3:06PM C49.00002 Multi-scale Multi-mechanism Toughening of Hydrogels1 , XUANHE ZHAO, Soft Active
Materials Laboratory, MIT Hydrogels are widely used as scaffolds for tissue engineering, vehicles for drug delivery, actuators for optics and fluidics, and model
extracellular matrices for biological studies. The scope of hydrogel applications, however, is often severely limited by their mechanical properties. Inspired by
the mechanics and hierarchical structures of tough biological tissues, we propose that a general principle for the design of tough hydrogels is to implement
two mechanisms for dissipating mechanical energy and maintaining high elasticity in hydrogels. A particularly promising strategy for the design is to integrate
multiple pairs of mechanisms across multiple length scales into a hydrogel. We develop a multiscale theoretical framework to quantitatively guide the design
of tough hydrogels. On the network level, we have developed micro-physical models to characterize the evolution of polymer networks under deformation. On
the continuum level, we have implemented constitutive laws formulated from the network-level models into a coupled cohesive-zone and Mullins-effect model
to quantitatively predict crack propagation and fracture toughness of hydrogels. Guided by the design principle and quantitative model, we will demonstrate a
set of new hydrogels, based on diverse types of polymers, yet can achieve extremely high toughness superior to their natural counterparts such as cartilages.
1 The work was supported by NSF(No. CMMI- 1253495) and ONR (No. N00014-14-1-0528).
3:42PM C49.00003 Shape morphing and motion of responsive hydrogel composites , RYAN HAY-
WARD, University of Massachusetts Amherst Composites of stimuli-responsive hydrogels paired with stiff structural elements or functional inorganic materials
offer myriad opportunities to control the shape, properties, and motion of materials. In one example, our group has studied the geometry and mechanics of
swelling-induced buckling of polymer trilayer films consisting of patterning rigid layers sandwiching a swellable hydrogel layer. Of particular recent interest
has been the formation of helical structures from seedpod-type architectures with perpendicular orientation of stripes on opposite faces. We have studied the
concatenation of two or more helical segments, yielding simple geometric design rules for the fabrication of 3D constructs. In a second example, we have
considered the light-driven reshaping and motion of hydrogels containing plasmonic nanoparticles as photothermal heating elements. In contrast to systems
pre-programmed to take on a single, or perhaps a few, different 3D shapes, this approach enables continuous shape reconfiguration, and correspondingly, directed
motion of composite hydrogel sheets.
4:18PM C49.00004 Hygroscopic Metamorphic 4D Pleats1 , SHU YANG, University of Pennsylvania There have
been significant interests in morphing 2D sheets into 3D structures via programmed out-of-plane distortion, including bending, tilting, rotating, and folding as
seen in recent origami and kirigami strategies. Hydrogel is one of the unique soft materials that can swell and shrink, thereby enabling real-time 4D motions in
response to external stimuli, such as pH, temperature, and moisture. To achieve reliable folding behaviors, it often requires a large amount of water molecules
or ions diffusing in and out of the hydrogel sheet, thus the entire sheet is immersed in an aqueous solution. Here, we demonstrate the design and folding of
hierarchical pleats patterned from a combination of hydrophobic and hygroscopic materials, allowing us to spatially and locally control the water condensation
induced by environmental humidity. In turn, we show out-of-plane deformation of the 2D sheets only in the patterned hygroscopic regions, much like the folding
behaviors of many plants. By designing the dimension, geometry, and density of hygroscopic microstructures (as pixels) in the hydrophobic materials, we can
display the enhanced water condensation together with the spatial guidance of obtained droplets as unified water-harvesting systems. When the water droplets
become large enough, they roll off from the hierarchical sheet along the inclined plane that is programmed by the hygroscopic motion of hydrogel, and eventually
wrapped by the folded sheet to keep them from evaporation.
1 We acknowledge support from NSF/EFRI-ODISSEI, EFRI 13-31583.
4:54PM C49.00005 The Unusual Mechanics of Gel-Liquid Composites , ROBERT STYLE, ETH Zurich

Session C50 GMAG DMP: Low-D and Molecular Magnetism II 397 - Mark Lumsden, ORNL
2:30PM C50.00001 Coupled antiferromagnetic spin-1/2 chains in green dioptase, Cu6 [Si6 O18 ]
6H2 O1 , ANDREY PODLESNYAK, L. M. ANOVITZ, A. I. KOLESNIKOV, M. MATSUDA, T. R. PRISK, G. EHLERS, Oak Ridge National Laboratory, S.
TOTH, Paul Scherrer Institute Gem crystals of natural dioptase with colors ranging from emerald-green to bluish have delighted people since ancient times
and still attract attention of mineral collectors around the globe. The crystal structure of green dioptase (space group R3) consists of corrugated silicate rings
Si6 O18 interconnected by Cu2+ ions. Oxygen atoms form axially-elongated octahedral of CuO4 (H2 O)2 . The magnetic ground state of green dioptase remains
controversial. We report inelastic neutron scattering measurements of the magnetic excitations of green dioptase Cu6 [Si6 O18 ] 6H2 O. The observed spectrum
contains two magnetic modes and a prominent spin gap that is consistent with the ordered ground state of Cu moments coupled antiferromagnetically in spiral
chains along the c axis and ferromagnetically in ab planes on the hexagonal cell. The data are in excellent agreement with a spin-1/2 Hamiltonian that includes
AFM nearest-neighbor intra-chain coupling Jc = 10.6(1) meV, ferromagnetic inter-chain coupling Jab = 1.2(1) meV and exchange anisotropy Jc = 0.14(1)
meV. This appears compatible with reduced Neel temperature, TN = 14.5 K Jc , and can be explained by a presence of quantum spin fluctuations.
1 Research at Oak Ridge National Laboratory0 s Spallation Neutron Source and High Flux Isotope Reactor was supported by the Scientific User Facilities
Division, Office of Basic Energy Sciences, U.S. Department of Energy.
2:42PM C50.00002 Dynamic structure factor of the square-lattice S=1/2 Heisenberg

antiferromagnet1 , HUI SHAO, Beijing Computational Science Research Center and Boston University, YANQI QIN, ZIYANG MENG, Institute
of Physics, Chinese Academy of Sciences, ANDERS SANDVIK, Boston University We use a newly improved stochastic analytic continuation (SAC) method
for QMC data to study the dynamic spin structure factor of the square-lattice S =1/2 Heisenberg antiferromagnet at low temperature. We present results for
the dispersion curve and the spectral weight of the single-magnon excitation, as well as the full multi-magnon continua along high-symmetry cuts through the
Brillouin zone. Our study provides a benchmark for neutron scattering experiments. We focus on the high-energy part of the spectrum (close to the magnetic
zone boundary) where the continuum is large and there is a dispersion anomaly not captured by spin-wave theory.
1 NSF DMR-1410126
2:54PM C50.00003 Spinon confinement in a quasi-one-dimensional XXZ Heisenberg antifer-
romagnet. , BELLA LAKE, ANUP K. BERA, Helmholtz-Zentrum Berlin, Germany, FABIAN H. L. ESSLER, Oxford University, UK, LAURENS VANDER-
STRAETEN, Ghent University, Belgium, CLAUDIUS HUBIG, ULRICH SCHOLLWOCK, Ludwig Maximilians University, Munich, Germany, A. T. M. NAZMUL
ISLAM, Helmholtz-Zentrum Berlin, Germany, ASTRID SCHNEIDEWIND, Julich Centre for Neutron Science, Garching, Germany, DIANA L. QUINTERO-
CASTRO, Helmholtz-Zentrum Berlin, Germany Half-integer spin Heisenberg chains constitute a key paradigm for quantum number fractionalization: flipping
a spin creates a minimum of two elementary spinon excitations. These have been observed in numerous experiments. We report on inelastic neutron scattering
experiments on the quasi-one-dimensional anisotropic spin-1/2 Heisenberg antiferromagnet SrCo2 V2 O8 . These reveal a mechanism for temperature-induced
spinon confinement, manifesting itself in the formation of sequences of spinon bound states. A theoretical description of this effect is achieved by a combination
of analytical and numerical methods.
3:06PM C50.00004 Antiferromagnetic dynamical spin structure factor in doped Heisenberg

chains1 , KEVIN JAEGERING, ANNABELLE BOHRDT, SEBASTIAN EGGERT, IMKE SCHNEIDER, Univ. of Kaiserslautern Inelastic neutron scattering
experiments on weakly doped quasi one-dimensional spin chain compounds have found a surprising enhancement of the spectral weight at low energies at the
antiferromagnetic point as compared to the pure samples. We now take the weak disorder into account as an effective fragmentation of the spin chains and
obtain the momentum-resolved spectral weight for the finite segments at low-lying energies exactly using the density-matrix renormalization group algorithm.
The numerical data are compared to bosonization results for scattering wave-vectors k , where the impurity contribution to the spin dynamics can be
identified in a systematic finite-size scaling analysis. Surprisingly the overall contribution from impurities may either enhance or deplete the dynamical structure
factor, depending on wave-vector and spin interaction anisotropy.
1 Supported by the DFG via SFB TR49 and SFB TR185
3:18PM C50.00005 The role of frustration, low-dimensionality and low crystallographic sym-
metry on the magnetic order in -TeVO4 , DAGMAR WEICKERT, N. HARRISON, B.L. SCOTT, M. JAIME, Los Alamos Natl Lab, A.
LEITMAE, I. HEINMAA, R. STERN, O. JANSON, NICPB, Tallinn, H. BERGER, EPFL, Lausanne, H. ROSNER, MPI CPfS, Dresden, A.A. TSIRLIN, Augsburg
University, Germany -TeVO4 is a model compound to study S = 1/2 zigzag J1 J2 chain behavior in a low symmetry (space group P21/c) environment.
Weak coupling between individual chains and significant frustration between J1 FM nearest-neighbor and J2 AFM next-nearest neighbor interactions leads to
competing ground states at low temperature that can be tuned depending on the size and direction of the applied magnetic field[1]. We use specific heat, mag-
netostriction, thermal expansion and NMR experiments on single crystals to explore the H T phase diagram in all three directions a, b, c. Our study identifies
1st and 2nd order transitions to anisotropic SDW, helical order and a stripe phase in magnetic fields up to 10 T. Measurements of the magnetostriction and
magnetization in capacitor-driven pulsed magnets up to 30 T and at temperatures down to 0.46 K reveal an almost isotropic high field phase with perpendicular
phase boundaries of currently unknown origin. The high field phase is accompanied by strong magneto caloric effect. Our experimental results are supported
by DFT band-structure calculations analyzing the microscopic spin Hamiltonian and quantifying the leading exchange constants. [1] Weickert et al., PRB 94,
064403 (2016).
3:30PM C50.00006 Deconfined spinons and metamagnetism in the J-Q model1 , ADAM IAIZZI, ANDERS
W SANDVIK, Boston Univ We study the J-Q model on a square lattice of localized S = 1/2 degrees of freedom. This model augments the standard S = 1/2
Heisenberg antiferromagnet exchange, J, with a four-spin interaction, Q, that induces a quantum phase transition from the Neel antiferromagnet to a valence-
bond solid state. At the phase boundary, the elementary excitations are presumably deconfined spinons (S = 1/2 bosons). Going beyond previous studies [1], we
use a magnetic field to produce a macroscopic ground-state density of spinons and find that they produce a linear contribution to the low-temperature specific
heat as predicted using a low-energy effective spinon theory [2]. As in the previously studied 1D case [3], at high field there is a metamagnetic transition to
saturation driven by the onset of attractive interactions between magnons beyond a minimum value of Q/J. [1] H. Shao, W. Guo, and A. W. Sandvik, Science
352, 213 (2016) [2] H. D. Scammell and O. P. Sushkov, Phys. Rev. Lett. 114, 055702 (2015). [3] A. Iaizzi, K. Damle, and A. W. Sandvik, arXiv:1603.04359.
1 The work of AI and AWS was supported by the NSF under grants No. DMR-1104708 and DMR-1410126.
3:42PM C50.00007 Continuous excitations of the triangular-lattice quantum spin liquid can-
didate YbMgGaO4 , MARTIN MOURIGAL, Georgia Institute of Technology A quantum spin liquid (QSL) is an exotic state of matter in which
electrons spins are quantum entangled over long distances, but do not show magnetic order in the zero-temperature limit. The observation of QSL states is
a central aim of experimental physics, because they host collective excitations that transcend our knowledge of quantum matter; however, examples in real
materials are scarce. In this talk, I will report neutron-scattering experiments on YbMgGaO4 , a recently discovered QSL candidate in which Yb3+ ions with
effective spin-1/2 occupy a triangular lattice. Our single-crystal measurements reveal a continuum of magnetic excitations the essential experimental hallmark
of a QSL at very low temperature (0.06 K). The origin of this peculiar excitation spectrum is a crucial question, because isotropic nearest-neighbor interactions
do not yield a QSL ground state on the triangular lattice. Using measurements in the field-polarized state, we identify antiferromagnetic next-nearest-neighbor
interactions, spin-space anisotropies, and chemical disorder between the magnetic layers as key ingredients in YbMgGaO4 . Reference: J. A. M. Paddison, M.
Daum, Z. L. Dun, G. Ehlers, Y. Liu, M. B. Stone, H. D. Zhou, and M. Mourigal, Nature Physics (In press, 2016). arXiv:1607.03231.
4:18PM C50.00008 New quantum phases in spin ladders with ring exchange and frustration1
, ALEXANDROS METAVITSIADIS, Univ. Braunschweig, Germany, SEBASTIAN EGGERT, Univ. Kaiserslautern, Germany The ground state properties
of spin-1/2 ladders are studied, emphasizing the role of frustration and ring exchange coupling. We present a unified field theory for ladders with general
coupling constants and geometry. Rich phase diagrams can be deduced by using a renormalization group calculation for ladders with inchain next nearest
neighbor interactions and plaquette ring exchange coupling. In addition to established phases such as Haldane, rung singlet, and dimerized phases, we also
observe a surprising instability towards an incommensurate phase for weak interchain couplings, which is characterized by an exotic coexistence of self-consistent
ferromagnetic and anti-ferromagnetic order parameters.
1 Funded by the DFG via SFB TR49

4:30PM C50.00009 Spin-orbit interaction driven dimerization in one dimensional frustrated
magnets , SHANG-SHUN ZHANG, Univ of Tennessee, Knoxville, CRISTIAN D. BATISTA, Univ of Tennessee, Knoxville and Oak Ridge National Laboratory,
Oak Ridge Spin nematic ordering has been proposed to emerge near the saturation of field of a class of frustrated magnets. The experimental observation of
this novel phase is challenging for the traditional experimental probes. Nematic spin ordering is expected to induce a local quadrupolar electric moment via the
spin-orbit coupling. However, a finite spin-orbit interaction explicitly breaks the U(1) symmetry of global spin rotations down to Z2 , which renders the traditional
nematic order no longer well-defined. In this work we investigate the relevant effect of spin-orbit interaction on the 1D frustrated J1 J2 model. The real and
the imaginary parts of the nematic order parameter belong to different representations of the discrete symmetry group of the new Hamiltonian. We demonstrate
that spin-orbit coupling stabilizes the real component and simultaneously induces bond dimerization in most of the phase diagram. Such a bond dimerization
can be observed with X-rays or nuclear magnetic resonance. In addition, an incommensurate bond-density wave (ICBDW) appears for smaller values of J2 /|J1 |.
The experimental fingerprint of the ICBDW is a double-horn shape of the the NMR line. These conclusions can shed light on the experimental search of this
novel phase.
4:42PM C50.00010 Absence of long range order in SrDy2 O4 frustrated magnet due to trapped
defects from a dimensionality crossover , NICOLAS GAUTHIER, AMY FENNELL, ANNE-CHRISTINE ULDRY, BERNARD DEL-
LEY, ROMAIN SIBILLE, JONATHAN WHITE, CHRISTOF NIEDERMAYER, VLADIMIR POMJAKUSHIN, MICHEL KENZELMANN, Paul Scherrer Institut,
BOBBY PREVOST, ALEXANDRE DESILETS-BENOIT, ANDREA D. BIANCHI, Universite de Montreal, HANNA A. DABKOWSKA, Brockhouse Institute for
Materials Research, GORAN NILSEN, LOUIS-PIERRE REGNAULT, Institut Laue-Langevin The simultaneous occurence of geometrical frustration and low
dimensionality can lead to strongly correlated fluctuating ground states. In the SrLn2 O4 compounds, the Ln magnetic ions form one-dimensional (1D) zig-zag
chains that have both of these characteristics, offering a playground to study novel states of matter. In SrDy2 O4 , the two inequivalent Dy3+ sites are Ising-like
with perpendicular easy-axes, favouring the decoupling of neighbouring zig-zag chains. No long range order is observed down to T = 60 mK in zero field but
diffuse neutron scattering indicates short range correlations that are consistent with those of the 1D Ising zig-zag chain model. AC susceptibility measurements
indicate a slowing down of the fluctuations at low temperatures. We attribute this behaviour to the domain walls in the zig-zag chains. Experimental evidence of
a dimensionality crossover at low temperatures in SrDy2 O4 suggest that the domains walls are trapped because of interchain interactions, precluding long-range
order to the lowest temperatures.
4:54PM C50.00011 Unusual UUDD magnetic chain structure of the spin-1/2 tetragonally
distorted spinel GeCu2 O4 . , TAO ZOU, Quantum condensed matter division, Oak Ridge National Lab, YUNQI CAI, Institute of Physics,
Chinese Academy of Sciences, CLARINA DELA CRUZ, V. OVIDUE GARLEA, Quantum condensed matter division, Oak Ridge National Lab, S.D. MAHANTI,
Michigan State University, JINGUANG CHENG, Institute of Physics, Chinese Academy of Sciences, XIANGLIN KE, Michigan State Univeristy GeCu2 O4
exhibits a tetragonal spinel structure due to the strong Jahn-Teller distortion associated with Cu2+ ions. We show that its magnetic structure can be described
as slabs composed of a pair of layers with orthogonally oriented spin 1/2 Cu chains in the basal ab plane. The spins between the two layers within a slab are
collinearly aligned while the spin directions of neighboring slabs are perpendicular to each other. Interestingly, we find that spins along each chain form an unusual
up-up-down-down (UUDD) pattern, suggesting a non-negligible nearest-neighbor biquadratic exchange interaction in the effective classical spin Hamiltonian.
We hypothesize that spin-orbit coupling and orbital mixing of Cu2+ ions in this system is non-negligible, which calls for future calculations using perturbation
theory with extended Hilbert (spin and orbital) space and calculations based on density functional theory including spin-orbit coupling and looking at the global
stability of the UUDD state.
5:06PM C50.00012 Dynamic Correlations in One-Dimensional Quantum Magnets at Finite

Temperature , B. FAUSEWEH, G. S. UHRIG, TU Dortmund University In our contribution we investigate the anomalous decoherence effects found
previously in theory and experiment of several quantum magnets. A diagrammatic perturbative approach is developed and applied, which incorporates the
hard-core bosonic nature of spin excitations. We will discuss in detail, how poles at infinite energy in the approach leaves traces at finite energies. This is
important to obtain the correct sum rule for the quasi-particle response.
The key result of our contribution is the investigation of two quantum magnets: BaCu2 V2 O8 and Cu(NO3 )2 2.5 D2 O. The agreement between the experimental
data, measured in the time and frequency domain, and the theoretical prediction are exceptional. As a consequence, the anomalous decoherence observed can be
traced back to non-trivial scattering processes of the hard-core bosonic excitations. This indicates, that quantum coherence plays a significant role in describing
dynamical correlations, even at finite temperature.
5:18PM C50.00013 29 Si NMR study of polycrystalline NaTiSi2 O6 1 , RAIVO STERN, RIHO RSTA, IVO HEINMAA,
ENNO JOON, NICPB, Tallinn, ESTONIA, HARLYN J. SILVERLEIN, CHRISTOPHER WIEBE, Dept. of Chemistry, University of Winnipeg, CANADA
NaTiSi2 O6 (NTSO) structure consists of quasi 1-D zig-zag chains of edge-sharing slightly distorted TiO6 octahedrons. The chains are separated by SiO4
tetrahedrons. At high T the distance between magnetic spin-1/2 Ti3+ ions in the chain is equal. At Tc =210 K the compound undergoes orbital-Peierls
transition. As a result, below 210 K TiO6 chain becomes dimerized having diamagnetic singlet ground state. Neutron spectroscopy provided singlet-triplet gap
value 615(35) K [*], SR 2 =700(100) K. Our 29 Si magic angle spinning NMR spectra show in paramagnetic region one single resonance with paramagnetic
shift K =713 ppm at 300 K. The shift slightly increases with decreasing T and has maximum K =796 ppm at T= 213 K. Below Tc the resonance transforms
into two lines with different paramagnetic shifts. At T = 56 K the spectrum shows 2 sharp lines with diamagnetic chemical shifts -84 and -101 ppm corresponding
to 2 different Si sites in the low-T unit cell. T-dependence of 29 Si spin-lattice relaxation T1 in 70 K < T < 140 K follows activation type T-behavior with
Ea =300(20) K, which we ascribe to the splitting between the 2 lowest d-orbital energy levels.
H. J. Silverstein et al., PRB 90, 140402(R) (2014).
1 ETAg IUT23-7, PUT210; TK134

Session C51 GQI: Quantum Measurement and Feedback 398 - Rusko Ruskov, Laboratory for Physical Sciences
2:30PM C51.00001 Entanglement measurements with propagating two-mode squeezed mi-
crowave states1 , S. POGORZALEK, K. G. FEDOROV, P. YARD, P. EDER, M. FISCHER, J. GOETZ, E. XIE, A. MARX, F. DEPPE, R. GROSS,
Walther-Meissner-Institut, TU Muenchen, Nanosystems Initiative Munich (NIM) Josephson parametric amplifiers (JPAs) can be employed for the generation
of itinerant quantum signals in the form of propagating two-mode squeezed states (TMSSs), which are essential for quantum communication protocols [1].
Further applications of TMSSs include quantum information processing with continuous variables [2], or novel ideas of building quantum annealing networks
based on JPAs [3]. All these fields make use of multiple JPAs for entanglement generation and manipulation, and therefore, require detailed knowledge of its
physical properties. In our experiments, we employ two flux driven JPAs at the inputs of an entangling hybrid ring in order to generate two mode squeezing
between the hybrid ring outputs. We perform tomography of the resulting TMSSs and experimentally investigate robustness of the entanglement to noise and
finite-time delays. [1] R. Di Candia et al., EPJ Quan. Tech. 2, 25 (2015). [2] J. Yoshikawa et al., Phys. Rev. Lett. 25, 250501 (2008). [3] Puri et al.,
arXiv:1609.07117 (2016).
1 Supported
by the German Research Foundation through FE 1564/1-1, the doctorate programs ExQM of the Elite Network of Bavaria, and the IMPRS
Quantum Science and Technology.
2:42PM C51.00002 Nonclassical photon number distribution in a superconducting cavity under

a squeezed drive , SHINGO KONO, YUTA MASUYAMA, TOYOFUMI ISHIKAWA, YUTAKA TABUCHI, REKISHU YAMAZAKI, KOJI USAMI, The
University of Tokyo, KAZUKI KOSHINO, Tokyo Medical and Dental University, YASUNOBU NAKAMURA, The University of Tokyo, RIKEN Center for
Emergent Matter Science A superconducting qubit in the strong dispersive regime of a circuit QED is known to be a powerful probe for photon states in a
cavity. In this regime, a qubit spectrum is split into multiple peaks, with each peak corresponding to the individual photon number in a cavity. Here, we measure
qubit spectra in the cavity that is driven externally and continuously with various microwave states. We use a thermal state, a coherent state, and a squeezed
vacuum state as the cavity drive field and observe that the peak weights in the qubit spectra reflect the characteristics of each photon number distribution. By
fitting the qubit spectra with a model which takes into account the finite probe power, the photon number distributions are determined dissimilarly from the
apparent peak weights. When a squeezed vacuum state generated by a Josephson parametric amplifier is injected into the cavity, the photon number distribution
fulfills Klyshkos criterion for the nonclassicality.
2:54PM C51.00003 Quantum entanglement and dynamical Lamb effect for two superconduct-
ing qubits in a nonstationary cavity1 , OLEG BERMAN, ROMAN KEZERASHVILI, New York City College of Technology, University of
New York (CUNY), YURII LOZOVIK, Institute of Spectroscopy, Russian Academy of Sciences We consider the realistic physical realization to observe the
quantum entanglement and the dynamical Lamb effect (DLE) for two artificial atoms, formed by superconducting qubits connected with superconducting line,
which plays a role of an optical cavity, with varying boundary conditions. The DLE is a novel effect of nonstationary cavity quantum electrodynamics, which
is photonless, parametric excitation of an atom, embedded in a nonstationary cavity, by shaking its photonic coat due to nonadiabatic change of the boundary
conditions for virtual photons. The quantum entanglement and the probability of the DLE were evaluated for two qubits, coupled to the superconducting line,
caused by nonadiabatic fast change of the boundary conditions. The quantum entanglement under consideration is not caused by interaction between two
qubits, but due to change of boundary conditions of the cavity. As a measure of the dynamical quantum entanglement, the conditional concurrence of two
qubits for each fixed number of created photons in a nonstationary cavity is derived and analyzed. The DLE and quantum entanglement of two qubits due to
the change of cavity boundary conditions offer a new possibility of control of qubits.
1 The work was supported by PSC CUNY under Grant No. 318 66564-00 44.
3:06PM C51.00004 Adaptive phase estimation with two-mode squeezed-vacuum and parity
measurement , ZIXIN HUANG, University of Sydney, Sydney, NSW 2006, Australia, KEITH R. MOTES, Department of Physics and Astronomy,
Macquarie University, Sydney NSW 2113, Australia, PETR M. ANISIMOV, Los Alamos National Laboratory, New Mexico 87545, JONATHAN P. DOWLING,
Hearne Institute for Theoretical Physics and Department of Physics & Astronomy, Louisiana State University, Baton Rouge, LA 70803, DOMINIC W. BERRY,
Department of Physics and Astronomy, Macquarie University, Sydney NSW 2113, Australia A proposed phase-estimation protocol based on measuring the
parity of a two-mode squeezed-vacuum state at the output of a Mach-Zehnder interferometer shows that the Cramer-Rao sensitivity is sub-Heisenberg [Phys.
Rev. Lett. 104, 103602 (2010)]. However, these measurements are problematic, making it unclear if this sensitivity can be obtained with a finite number of
measurements. This sensitivity is only for phase near zero, and in this region there is a problem with ambiguity because measurements cannot distinguish the
sign of the phase. Here, we consider a finite number of parity measurements, and show that an adaptive technique gives a highly accurate phase estimate
regardless of the phase. We show that the Heisenberg limit is reachable, where the number of trials needed for mean photon number n = 1 is approximately
one hundred. We show that the Cramer-Rao sensitivity can be achieved approximately, and the estimation is unambiguous in the interval (/2, /2).
3:18PM C51.00005 Efficient continuous-variable state tomography using Padua points1 , OLIVIER
LANDON-CARDINAL, LUKE C.G. GOVIA, AASHISH A. CLERK, McGill University Further development of quantum technologies calls for efficient charac-
terization methods for quantum systems. While recent work has focused on discrete systems of qubits, much remains to be done for continuous-variable systems
such as a microwave mode in a cavity. We introduce a novel technique to reconstruct the full Husimi Q or Wigner function from measurements done at the
Padua points in phase space, the optimal sampling points for interpolation in 2D. Our technique not only reduces the number of experimental measurements,
but remarkably, also allows for the direct estimation of any density matrix element in the Fock basis, including off-diagonal elements.
1 OLC acknowledges financial support from NSERC.
3:30PM C51.00006 Quantum Jumps and Photon Counting Statistics in Waveguide QED , XIN
ZHANG, HAROLD BARANGER, Duke Univ Using a novel quantum jump approach, we explore counting statistics for photons in a waveguide scattering from
strongly coupled qubits. The system consists of one or two qubits coupled to a one-dimensional waveguide with a coherent state as input. Bunching/antibunching
of the photons after interacting with the qubits is typically characterized by the second-order correlation function, neglecting higher-order correlations. Here,
we adapt the quantum jump approach to study the full counting statistics of the photons. Our approach takes into account the interference of input photons
with photons emitted by the qubits, thereby allowing each jump to be identified as an individual photon (not qubit emission). We present the waiting time
distribution of photon arrivals and joint distribution of adjacent waiting times for both systems, noting differences and power dependence. Compared to the
second-order correlation function, the waiting time distribution gives a more accurate and clearer view of bunching/antibunching.
3:42PM C51.00007 Linear feedback stabilization for a continuously monitored qubit1 , TAYLOR
PATTI, Chapman University, Institute for Quantum Studies, AREEYA CHANTASRI, University of Rochester, Center for Coherence and Quantum Optics,
JUSTIN DRESSEL, Chapman University, Institute for Quantum Studies, ANDREW JORDAN, University of Rochester, Center for Coherence and Quantum
Optics, Institute for Quantum Studies We explore continuous measurement-based quantum state stabilization through linear feedback control for a single
quantum bit. We consider a continuous measurement of the z observable of the qubit. By applying a time-varying Rabi drive that includes a linear feedback
term, we show that the fixed points of the continuous measurement may be relocated. Numerical simulations are used to characterize the stability of the set of
possible fixed points, as well as their modified collapse time-scales. We include the effects of realistic experimental non-idealities, such as environmental energy
relaxation, dephasing, time-delay, and inefficient measurement.
3:54PM C51.00008 Unitarity, Feedback, Interactions Dynamics Emergent from Repeated

Measurements. , PAULINA CORONA UGALDE, University of Waterloo, Institute for Quantum Computing, NATACHA ALTAMIRANO, ROBERT
MANN, University of Waterloo, MAGDALENA ZYCH, University of Queensland Modern measurement theory dispenses with the description of a measurement
as a projection. Rather, the measurement is understood as an operation, whereby the systems final state is determined by an action of a completely positive trace
non-increasing map and the outcomes are described by linear operators on the system, distributed according to a positive-operator valued measure (POVM).
The POVM approach unifies the theory of measurements with a general description of dynamics, the theory of open quantum systems. Engineering a particular
measurement and engineering a particular dynamics for the system are thus two complementary aspects of the same conceptual framework. This correspondence
is directly applied in quantum simulations and quantum control theory . With this motivation, we study what types of dynamics can emerge from a model of
repeated short interactions of a system with a set of ancillae. We show that contingent on the model parameters the resulting dynamics ranges from exact
unitarity to arbitrary fast decoherence. For a series of measurements the effective dynamics includes feedback-control, which for a composite system yields
effective interactions between the subsystems. We quantify the amount of decoherence accompanying such induced interactions. The simple framework used in
the present study can find applications in devising novel quantum control protocols, or quantum simulations.
4:06PM C51.00009 Generation of non-classical states of a harmonic oscillator by measurement

using a two-level system , MEHMET CANTURK, Institute for Quantum Computing, University of Waterloo, ADRIAN LUPASCU, Institute
for Quantum Computing, Department of Physics and Astronomy, and Waterloo Institute for Nanotechnology, University of Waterloo, CA Generation of
non-classical states of a harmonic oscillator is a topic of considerable fundamental interest and has practical implications to the development of sensors. We
discuss the indirect measurement of a harmonic oscillator using a two-level system, or qubit. We analyze in detail a protocol which leads to the preparation
of states with a reduced uncertainty in one of the quadratures. We also analyze relevant imperfections in this protocol, including oscillator energy relaxation,
qubit dephasing, qubit measurement errors, and finite temperatures. We discuss the prospects for practical implementation of this protocol with mechanical or
electrical resonators measured using superconducting qubits.
4:18PM C51.00010 Quantifying Coherence and Entanglement via a Simple Measurement1 , JOHN
SMOLIN, IBM T J Watson Res Ctr, GRAEME SMITH, University of Colorado, Boulder, XIAO YUAN, QI ZHAO, XIONGFENG MA, Tsinghua University,
DAVIDE GIROLAMI, Oxford University Coherence and entanglement are the fundamental quantumness features of single and multipartite systems, respectively.
Generally, measuring the coherence or entanglement of an unknown state requires accurate state tomography, which is experimentally challenging and impractical
for large dimensional states. On the other hand, the purity of a state can be easily obtained independent of its dimension by interfering two copies of the state.
Given such purity values, we show that the amount of quantumness, i.e., the relative entropy of coherence and the coherent information of entanglement, can
be lower bounded analytically. Furthermore, we simulate our result for randomly chosen states. We show that even only with the purity measurement, the lower
bound estimation of quantumness works well especially for states that are mixtures of an arbitrary pure state and white noise. We show numerically that the
bound is rather good even in the worst case for systems sizes up to 4 X 4 dimensions.
1 We acknowledge support from ARO under contract W911NF-14-1-0124
4:30PM C51.00011 Optimal feedback scheme for Hamiltonian parameter estimation , HAIDONG
YUAN, Chinese University of Hong Kong Measurement and estimation of parameters are essential for science and engineering, where the main quest is to
find out the highest achievable precision with given resources and design schemes to attain it. Two schemes, the sequential feedback scheme and the parallel
scheme, are usually studied in quantum parameter estimation. We show that the sequential feedback scheme has a 3-fold improvement over the parallel scheme
for Hamiltonian parameter estimations on 2-dimensional systems, and an order of O(d+1) improvement for Hamiltonian parameter estimation on ddimensional
systems. We also show that, contrary to the conventional belief, it is possible to simultaneously achieve the highest precision for estimating all three components
of a magnetic field, which sets a benchmark on the local precision limit for the estimation of a magnetic field.
4:42PM C51.00012 Active measurement-based quantum feedback for preparing and stabilizing
superpositions of two cavity photon number states1 , YVES BERUBE-LAUZIERE, Univ of Sherbrooke The measurement-
based quantum feedback scheme developed and implemented by Haroche and collaborators [Dotsenko et al., Phys. Rev. A 80, 013805 (2009) and Sayrin
et al., Nature 477, 73-77 (2011)] to actively prepare and stabilize specific photon number states in cavity quantum electrodynamics (CQED) is a milestone
achievement in the active protection of quantum states from decoherence. This feat was achieved by injecting, after each weak dispersive measurement of the
cavity state via Rydberg atoms serving as cavity sensors, a low average number classical field (coherent state) to steer the cavity towards the targeted number
state. This talk will present the generalization of the theory developed for targeting number states in order to prepare and stabilize desired superpositions of
two cavity photon number states. Results from realistic simulations taking into account decoherence and imperfections in a CQED set-up will be presented.
These demonstrate the validity of the generalized theory and points to the experimental feasibility of preparing and stabilizing such superpositions. This is a
further step towards the active protection of more complex quantum states than number states. This work, cast in the context of CQED, is also almost readily
applicable to circuit QED.
1 YBL acknowledges financial support from the Institut Quantique through a Canada First Research Excellence Fund
4:54PM C51.00013 Efficient generation of arbitrary Fock-state superpositions in a supercon-

ducting cavity , WANG WEITING, HU LING, XU YUAN, LIU KE, MA YUWEI, Tsinghua Univ, ZHENG SHIBIAO, Fuzhou University, VIJAY R, Tata
Institute of Fundamental Research, SONG YIPU, Tsinghua Univ, DUAN LUMING, Tsinghua Univ, University of Michigan, SUN LUYAN, Tsinghua Univ In
this talk, I will discuss our experimental demonstration of an efficient method to generate arbitrary Fock-state superpositions in a superconducting quantum
circuit, where a qubit is dispersively coupled to a microwave cavity mode without the need of fine-frequency tuning. Compared with the previous multi-step
state-synthesis schemes, our method requires only a single step of unitary evolution and measurement-based post-selection, and thus is more robust to noise
and accumulation of experimental errors. Using the method, we experimentally generate high-fidelity phase eigenstates under various Hilbert-space dimensions
and squeezed states, which are useful for quantum walk and high-precision measurements.
5:06PM C51.00014 Measuring the phase of a single photon using continuous adaptive
measurements1 , LEIGH MARTIN, SHAY HACOHEN-GOURGY, WILLIAM LIVINGSTON, EMMANUEL FLURIN, Quantum Nanoelectronics Lab,
Center for Quantum Coherent Sciences, UC Berkeley, HOWARD WISEMAN, Centre for Quantum Dynamics, Griffith University, Brisbane Australia, IRFAN
SIDDIQI, Quantum Nanoelectronics Lab, Center for Quantum Coherent Sciences, UC Berkeley Although phase is an essential property of quantum systems,
it does not correspond to an observable in the sense of a standard projective measurement. Nevertheless, there exists a generally accepted canonical phase
measurement using the more general formalism of POVMs. A scheme to implement such a measurement in the context of quantum optics has been known
for some time [1], but has yet to be demonstrated experimentally. We present progress toward performing a canonical phase measurement on a microwave
field which contains a superposition of the vacuum and one photon state. Quantum mechanics necessitates that measurement disturbs the wave function, so
it is imperative that one acquire information only about the phase, and not the conjugate variable, amplitude. By operating a Josephson parametric amplifier
in phase sensitive mode, we apply quantum feedback to adapt the amplification phase continuously as the photon impinges upon it. This allows us to choose
the measurement axis to only acquire information about the relative phase between the zero- and one-photon states. Our work presents a tool for optical
communication and highlights an important capability afforded by continuous measurement and quantum trajectories.
1 This work was supported with funding from the ARO, AFRL and NSF.
5:18PM C51.00015 Approximating continuous coupler distributions on devices with limited

precision , ZHENG ZHU, ANDREW J. OCHOA, HELMUT G. KATZGRABER, Department of Physics and Astronomy Texas A&M University Special
purpose computers, such as the D-Wave 2X quantum annealer or the FPGA-based Janus Computer, are typically restricted by memory constraints, limited
precision, or analog noise. This means that the study of problems with interactions drawn from continuous distributions can be difficult. Here we extend
the approach introduced by Leuzzi et al. [Phys. Rev. Lett. 103, 267201 (2009)] to approximate a continuous Gaussian distribution by using quadratures. Our
approach allows us to approximate any continuous distribution using only a few discrete weights. From a classical point of view, this reduces the simulations
memory footprint of continuous problems drastically, as well as the simulation time, because multiple quantities and expensive operations, such as exponentials,
can be precomputed and tabulated. For quantum annealing architectures this means that problems that require continuous distributions can be encoded within
the restrictions of finite precision and analog noise on these devices. Advantages and disadvantages of this approach to simulations are discussed.

Session C52 GQI: Quantum Foundations and Entanglement 399 - Shelby Kimmel, University of Maryland
2:30PM C52.00001 Optimising entanglement distillation1 , FILIP ROZPEDEK, THOMAS SCHIET, LE P. THINH,
DAVID ELKOUSS, QuTech, Delft University of Technology, ANDREW C. DOHERTY, Centre for Engineered Quantum Systems, School of Physics, The
University of Sydney, STEPHANIE WEHNER, QuTech, Delft University of Technology Entanglement distillation is of great importance in many quantum
information processing tasks. It allows to convert multiple copies of a noisy entangled state into a smaller number of less noisy entangled states using only
local operations and classical communication. Here we investigate the fundamental trade-off between the output fidelity to a maximally entangled state and the
probability of success in probabilistic distillation protocols. Due to this trade-off, it has been an open question to find the most efficient protocol. In this work we
develop a framework for demonstrating optimality of well-known protocols for specific input states. Using tools of semi-definite programming we obtain upper
bounds on the output fidelity for a specific input state and a fixed probability of success. Specifically, we develop a semi-definite programme that optimises the
output fidelity over the positive partial transpose operations. We then apply our programme to various states that naturally arise in experimental scenarios. For
specific states our bounds are achievable with the DEJMPS (PRL, vol, 77, no. 13 p. 2818, 1996) or the EPL (PRX, vol 4, Iss 12, p. 041041, 2014) protocol,
hence demonstrating the optimality of these protocols for those states.
1 ACD is supported by the Australian Research Council. Other authors are funded by STW, NWO VIDI and an ERC Starting Grant.
2:42PM C52.00002 Efficient recurrence quantum entanglement distillation algorithm for quan-
tum channels impaired by fiber birefringence , LIANGZHONG RUAN, Massachusetts Inst of Tech-MIT, BRIAN T. KIRBY,
MICHAEL BRODSKY, U.S. Army Research Laboratory, MOE Z. WIN, Massachusetts Inst of Tech-MIT Distributing entangled states with high fidelity via
fiber optic routes is challenging due to the various decoherence mechanisms in fibers. In particular, one of the primary polarization decoherence mechanism
in optical fibers is polarization mode dispersion (PMD), which is the distortion of optical pulses by random birefringences in the system. Among quantum
entanglement distillation (QED) algorithms proposed to mitigate decoherence, the recurrence QED algorithms require the smallest size of quantum circuits,
and are most robust against severe decoherence. On the other hand, the yield of recurrence QED algorithms drops exponentially with respect to the rounds
of distillation, and hence it is critical to minimize the required rounds of distillation. We present a recurrence QED algorithm, which is capable of achieving
maximum fidelity in every round of distillation when each photonic qubit individually traverses a PMD-degraded channel. The attainment of optimal fidelity
in every round of distillation implies that our algorithm reaches the fastest possible convergence speed and hence requires the minimum rounds of distillation.
Therefore, the proposed algorithm provides an efficient method to distribute entangled states with high fidelity via optic fibers.
2:54PM C52.00003 Gain maximization in a probabilistic entanglement protocol1 , ANTONIO DI

LORENZO, JOHNNY HEBERT ESTEVES DE QUEIROZ, Univ Federal de Uberlandia Entanglement is a resource. We can therefore define gain as a
monotonic function of entanglement G(E). If a pair with entanglement E is produced with probability P , the net gain is N = P G(E) (1 P )C, where C is
the cost of a failed attempt. We study a protocol where a pair of quantum systems is produced in a maximally entangled state m with probability Pm , while it
is produced in a partially entangled state p with the complementary probability 1 Pm . We mix a fraction w of the partially entangled pairs with the maximally
+
entangled ones, i.e. we take the state to be = (m + wUloc p Uloc )/(1 + w), where Uloc is an appropriate unitary local operation designed to maximize the
entanglement of . This procedure on one hand reduces the entanglement E, and hence the gain, but on the other hand it increases the probability of success
to P = Pm + w(1 Pm ), therefore the net gain N may increase. There may be hence, a priori, an optimal value for w, the fraction of failed attempts that we
mix in. We show that, in the hypothesis of a linear gain G(E) = E, even assuming a vanishing cost C 0, the net gain N is increasing with w, therefore the
best strategy is to always mix the partially entangled states.
1 Worksupported by CNPq, Conselho Nacional de Desenvolvimento Cientfico e Tecnologico, proc. 311288/2014-6, and by FAPEMIG, Fundacao de
Amparo a Pesquisa de Minas Gerais, proc. IC-FAPEMIG2016-0269 and PPM-00607-16
3:06PM C52.00004 Entanglement distance between quantum states and its implications for
density-matrix-renormalization-group study of degenerate ground-states , SEYYED MOHAMMAD SADEGH
VAEZI, Washington University in St.Louis, ABOLHASSAN VAEZI, Stanford University We study the concept of entanglement distance between two quantum
states, which quantifies the amount of information shared between their reduced density matrices. We will show that for gapless systems the entanglement
distance exhibits power law dependence on the energy separation and subsystem size and find the corresponding exponents. We also demonstrate that the
entanglement distance reaches its maximum for degenerate ground states of two-dimensional topological phases. Various implications of entanglement distance
for quantum simulations will be discussed. In particular, we will introduce two modified density-matrix-renormalization-group algorithms that are capable of
finding all degenerate ground-states.
3:18PM C52.00005 Multi-hop teleportation of an unknown Two-Particle Entangled State via

EPR Pairs , XIAOQIN GAO, ZAICHEN ZHANG, XUTAO YU, Southeast University, QUANTUM COMMUNICATION NETWORK CENTER TEAM
A scheme of quantum multi-hop teleportation with an unknown two-particle entangled state based on EPR pairs is proposed. For one-hop teleportation, sender
just makes two Bell-state measurements and informs receiver the measured result by classical wireless channel. Then the teleportation will succeed if receiver
performs appropriate Pauli operators, and the success probability can reach 1 without any auxiliary particle. For k-hop teleportation, except the destination
node, all nodes include source node and k-1 intermediate nodes must do two Bell-state measurements and the measurement results are sent to the destination
node independently. Then, the destination node performs some Pauli operators based on all received measurement results to recover the initial quantum state.
By comparison, our scheme is superior to hop-by-hop teleportation and can reduce hop-by-hop teleportation delay and save resources. The scheme of quantum
multi-hop teleportation proposed contributes greatly to long-distance quantum key distribution and can be applied to massive quantum network in the future.
3:30PM C52.00006 Spacetime Replication of Quantum Information Using (2, 3) Quantum Se-
cret Sharing and Teleportation1 , YADONG WU, ABDULLAH KHALID, MASOUD DAVIJANI, BARRY SANDERS, University of Calgary
The aim of this work is to construct a protocol to replicate quantum information in any valid configuration of causal diamonds and assess resources required
to physically realize spacetime replication. We present a set of codes to replicate quantum information along with a scheme to realize these codes using
continuous-variable quantum optics. We use our proposed experimental realizations to determine upper bounds on the quantum and classical resources required
to simulate spacetime replication. For four causal diamonds, our implementation scheme is more efficient than the one proposed previously. Our codes are
designed using a decomposition algorithm for complete directed graphs, (2, 3) quantum secret sharing, quantum teleportation and entanglement swapping.
These results show the simulation of spacetime replication of quantum information is feasible with existing experimental methods.
1 Alberta
Innovates, NSERC, Chinas 1000 Talent Plan and the Institute for Quantum Information and Matter, which is an NSF Physics Frontiers Center
(NSF Grant PHY-1125565) with support of the Gordon and Betty Moore Foundation (GBMF-2644)
3:42PM C52.00007 Distribution of Bell-inequality violation versus multiparty-quantum-

correlation measures , KUNAL SHARMA, Louisiana State University , TAMOGHNA DAS, ADITI SEN (DE), UJJWAL SEN, Harish-Chandra
Research Institute, Chhatnag Road, Jhunsi, Allahabad Violation of a Bell inequality guarantees the existence of quantum correlations in a shared quantum
state. A pure bipartite quantum state, having nonvanishing quantum correlation, always violates a Bell inequality. Such correspondence is absent for multipartite
pure quantum states in the case of multipartite correlation function Bell inequalities with two settings at each site. We establish a connection between the
monogamy of Bell-inequality violation and multiparty quantum correlations for shared multisite quantum states. We believe that the relation is generic, as it is
true for a number of different multisite measures that are defined from radically different perspectives. Precisely, we quantify the multisite-quantum-correlation
content in the states by generalized geometric measure, a genuine multisite entanglement measure, as well as three monogamybased multiparty-quantum-
correlation measures, viz., 3-tangle, quantum-discord score, and quantum-work-deficit score. We find that generalized Greenberger-Horne-Zeilinger states and
another single-parameter family of states, which we refer to as the special Greenberger-Horne-Zeilinger states, have the status of extremal states in such relations.
3:54PM C52.00008 Generation of fresh and pure random numbers for loophole-free Bell tests
, MORGAN MITCHELL, CARLOS ABELLAN, WALDIMAR AMAYA, DANIEL MITRANI, VALERIO PRUNERI, ICFO - The Institute of Photonic Sciences
We describe the physical randomness generation strategy used in the loophole-free Bell tests of 2015 [Hensen et al., Nature (London) 526, 682 (2015);
Giustina et al., Phys. Rev. Lett. 115, 250401 (2015); Shalm et al., Phys. Rev. Lett. 115, 250402 (2015)]. A system consisting of telecommunications lasers,
detectors, interferometry, and fast analog and digital electronics produces analog signals with a large contribution traceable to spontaneous emission events,
and bounded contribution from all other sources. Fast parity-bit randomness extraction is used to produce output bits with excess predictability below 105 due
to spontaneous-emission events less than 36 ns in the past. This randomness generation strategy satisfies for the first time the stringent requirements identified
in modern statistical analyses of loophole-free Bell tests.
4:06PM C52.00009 Mermin inequalities for GHZ contradictions in many-qutrit systems , WALTER
LAWRENCE, Dartmouth College and University of Chicago In view of recent experimental interest [1] in multi-qutrit entanglement properties, we provide
here new Mermin inequalities for use in experimental tests of many-qutrit GHZ contradictions, first predicted only recently (2013). Mermin inequalities refer
here to Bell-like inequalities in which the quantum predictions are not probabilistic, thus elevating hidden variables to the status of EPR elements of reality.
Earlier Bell inequalities for qutrits [2] predate the discovery of GHZ contradictions, are based on non-concurrent observable sets, and hence cannot establish
GHZ contradictions. The current Mermin inequalities are derived from those concurrent observable sets which produce GHZ contradictions, with the following
results: (i) There is an operator M defined for every N 4, built on two measurement bases, whose quantum eigenvalue grows as 2N , maximum classical value
more slowly (1.879N ), with quantum to classical ratio being never less than 1.39, and (ii) For N = 3, there is an M3 , built on three local measurement bases,
whose quantum to classical ratio is 3/2. [1] M. Malik et. al., Nature Photonics, 10, 248 (2016), [2] W. Son et. al., Phys Rev. Letters, 96, 060406 (2006).
4:18PM C52.00010 Conditional Mutual Information of Bipartite Unitaries and Scrambling1

, DAWEI DING, PATRICK HAYDEN, MICHAEL WALTER, Stanford Univ One way to diagnose chaos in bipartite unitary channels is via the tripartite
information of the corresponding Choi state, which for certain choices of the subsystems reduces to the negative conditional mutual information (CMI). We
study this quantity from a quantum information-theoretic perspective to clarify its role in diagnosing scrambling. When the CMI is zero, we find that the channel
has a special normal form consisting of local channels between individual inputs and outputs. However, we find that arbitrarily low CMI does not imply arbitrary
proximity to a channel of this form, although it does imply a type of approximate recoverability of one of the inputs. When the CMI is maximal, we find that
the residual channel from an individual input to an individual output is completely depolarizing when the other input is maximally mixed. However, we again
find that this result is not robust. We also extend some of these results to the multipartite case and to the case of Haar-random pure input states. Finally, we
look at the relationship between tripartite information and its Renyi-2 version which is directly related to out-of-time-order correlation functions. In particular,
we demonstrate an arbitrarily large gap between the two quantities.
1 The authors gratefully acknowledge support from the Simons Foundation, including the It from Qubit Collaboration, as well as CIFAR and the Air
Force Office of Scientific Research. Dawei Ding acknowledges funding by a Stanford Graduate Fellowship.
4:30PM C52.00011 Deconstruction and conditional erasure of quantum correlations1 , MARIO
BERTA, FERNANDO BRANDAO, California Institute of Technology, CHRISTIAN MAJENZ, University of Copenhagen, MARK WILDE, Louisiana State Univ
- Baton Rouge We define the deconstruction cost of a tripartite quantum state on systems ABE as the minimum rate of noise needed to apply to the
AE systems, such that there is negligible disturbance to the marginal state on the BE systems and the system A of the resulting state is locally recoverable
from the E system alone. We refer to such actions as deconstruction operations and protocols implementing them as state deconstruction protocols. State
deconstruction generalizes Landauer erasure of a single-party state as well the erasure of correlations of a two-party state. We find that the deconstruction cost
of a tripartite quantum state on systems ABE is equal to its conditional quantum mutual information (CQMI) I(A; B|E), thus giving the CQMI an operational
interpretation in terms of a state deconstruction protocol. We also define a related task called conditional erasure, in which the goal is to apply noise to systems
AE in order to decouple system A from systems BE, while causing negligible disturbance to the marginal state of systems BE. We find that the optimal
rate of noise for conditional erasure is also equal to the CQMI I(A; B|E). State deconstruction and conditional erasure lead to operational interpretations of
quantum discord and squashed entanglement.
1 NSF, ARO, ERC,
4:42PM C52.00012 Experimentally Generated Random Numbers Certified by the Impossi-

bility of Superluminal Signaling , PETER BIERHORST, LYNDEN K. SHALM, NIST - Boulder, ALAN MINK, STEPHEN JORDAN,
YI-KAI LIU, NIST - Gaithersburg, ANDREA ROMMAL, Muhlenberg College, SCOTT GLANCY, NIST - Boulder, BRADLEY CHRISTENSEN, University of
Wisconsin-Madison, SAE WOO NAM, EMANUEL KNILL, NIST - Boulder Random numbers are an important resource for applications such as numerical
simulation and secure communication. However, it is difficult to certify whether a physical random number generator is truly unpredictable. Here, we exploit
the phenomenon of quantum nonlocality in a loophole-free photonic Bell test experiment to obtain data containing randomness that cannot be predicted by
any theory that does not also allow the sending of signals faster than the speed of light. To certify and quantify the randomness, we develop a new protocol
that performs well in an experimental regime characterized by low violation of Bell inequalities. Applying an extractor function to our data, we obtain 256 new
random bits, uniform to within 10 3.
4:54PM C52.00013 Heralding single photons with cascaded downconversion , DENY HAMEL, PATRICK
POITRAS, Universite de Moncton, EVAN MEYER-SCOTT, University of Paderborn Heralded single photon sources are an enabling resource for several
important quantum technologies such as secure communication and randomness generation. They are commonly implemented employing photon pairs from
spontaneous parametric downconversion by using the detection of photon to herald the presence of this partner, but the quality of such sources is constrained by
detector dark counts and double pair emission. In this work, we investigate whether photon precertification, which has recently been implement with cascaded
downconversion, could help mitigate these limitations by providing an additional trigger signal confirming the arrival of the single photons. We find that, for
certain regimes of detector performance, our method produces higher purity single photons as quantified by the second order correlation function. We expect
these results to be of particular interest for applications where the purity of single photons, rather than the count rate, is paramount.
5:06PM C52.00014 Indistinguishability as non-locality constraint1 , CASSIO S. AMORIM, Dept. of Applied

Physics, Nagoya University, SOLID STATE ENGINEERING TEAM Quantum mechanics has long bewildered many people and questionings about its
consistency and completeness have been raised, such as the famous case of the Einstein-Podolsky-Rosen paradox. Nonetheless, quantum theory has established
firm grounds for our understanding about microscopic phenomena, and non-locality and entanglement is nowadays considered an important resource for quantum
information processing. However, it has been noticed that relativistic causality and non-locality alone, assumed as axioms, are not enough to explain the limit
of two-qubit quantum correlations, known as Tsirelsons bound. In this paper, to obtain such explanation, indistinguishability is added as a fundamental
principle to these two axioms set, standing as the source of interaction and correlation. Taken together, the three principles no-signaling, non-locality, and
indistinguishability can reproduce Tsirelsons bound and offer a simple and elegant explanation to non-local quantum correlations.
1 This work was supported by JSPS KAKENHI Grants Number JP15J10568
5:18PM C52.00015 Local Discrimination with One-way Communication of Bipartite Orthog-

onal Quantum States , ALVIN GONZALES, Southern IL Univ-Carbondale Computer Science Master Student, ERIC CHITAMBAR, Southern IL
Univ-Carbondale Physics Department Quantum state discrimination is a fundamental problem in quantum communication. We investigate the optimal
distinguishability of orthogonal bipartite quantum states. The scenario consists of three parties: Alice, Bob, and Charlie. Charlie prepares one of two orthogonal
states and sends one qubit to Alice and the other to Bob. Their goal is to correctly identify which state Charlie sends. In most state discrimination scenarios it
is assumed that Alice and Bob can freely communicate with one another. In this talk, we consider a more restricted setting where only one-way communication
is allowed. Consequently, Alice and Bob might differ in guessing which state Charlie distributes. When the communication is from Alice to Bob, there are
two figures of merit: (i) Alices greatest probability of identifying the state, and (ii) Bobs greatest probability of identifying the state when assisted by Alices
communication. The question we consider is whether both of these optimal probabilities can be simultaneously obtained. We show that in general they cannot.
In other words, sometimes Alice must sacrifice knowledge to optimize Bobs chances of distinguishing the states. In the worst case scenario, Alices ability to
distinguish correctly shrinks from 100% to 50%.

Session C53 FOEP: From Physics Girl to the Physics Bus, Creating an Effective Voice for
Physics in a Diverse Society 287 -
2:30PM C53.00001 Physics Bus: An Innovative Model for Public Engagement , CLAIRE FOX, Cornell
University The Physics Bus is about doing science for fun. It is an innovative model for science outreach whose mission is to awaken joy and excitement
in physics for all ages and walks of life especially those underserved by science enrichment. It is a mobile exhibition of upcycled appliancesreimagined by
kidsthat showcase captivating physics phenomena. Inside our spaceship-themed school bus, visitors will find: a microwave ionized-gas disco-party, fog rings
that shoot from a wheelbarrow tire, a tv whose electron beam is controlled by a toy keyboard, and over 20 other themed exhibits. The Physics Bus serves
a wide range of public in diverse locations from local neighborhoods, urban parks and rural schools, to cross-country destinations. Its approachable, friendly
and relaxed environment allows for self-paced and self-directed interactions, providing a positive and engaging experience with science. We believe that this
environment enriches lives and inspires people. In this presentation we will talk about the nuts and bolts that make this model work, how the project got
started, and the resources that keep it going. We will talk about the advantages of being a grassroots and community-based organization, and how programs
like this can best interface with universities. We will explain the benefits of focusing on direct interactions and why our model avoids teaching physics
content with words. Situating our approach within a body of research on the value of informal science we will discuss our success in capturing and engaging
our audience. By the end of this presentation we hope to broaden your perception of what makes a successful outreach program and encourage you to value
and support alternative outreach models such as this one.
In Collaboration with: Eva Luna, Cornell University; Erik Herman, Cornell University; Christopher Bell, Ithaca City School District.
3:06PM C53.00002 Physics Girl: Where Education meets Cat Videos , DIANNA COWERN, Physics Girl,
PBS Digital Studios YouTube is usually considered an entertainment medium to watch cats, gaming, and music videos. But educational channels have been
gaining momentum on the platform, some garnering millions of subscribers and billions of views. The Physics Girl YouTube channel is an educational series with
PBS Digital Studios created by Dianna Cowern. Using Physics Girl as an example, this talk will examine what it takes to start a short-form educational video
series, including logistics and resources. One benefit of video is that every failure is documented on camera and can, and will, be used in this talk as a learning
tool. We will look at the channels demographical reach, discuss best practices for effective physics outreach, and survey how online media and technology can
facilitate good and bad learning. The aim of this talk is to show how videos are a unique way to share science and enrich the learning experience, in and out of
a classroom.
3:42PM C53.00003 The Art of the Motorcycle and the History of Art (and Condensed Matter
Physics) , CHARLES FALCO, University of Arizona Many topics in physics are such that they are difficult to present in ways that the general public finds
engaging. In this talk I will discuss two topics I have worked on, directly related to my research in optical and condensed matter physics, that continue to have
widespread appeal. In 1871 Louis Guillaume Perreaux installed a compact steam engine in a commercial bicycle and thus produced the worlds first motorcycle.
The 145 years since the Michaux-Perreaux have resulted in standard production motorcycles incorporating such materials as carbon-fiber composites, maraging
steels, and exotic alloys of magnesium, titanium and aluminum that can exceed 190 mph straight from the show room floor. As a result of The Art of the
Motorcycle exhibition I co-curated at the Solomon R. Guggenheim Museum the public has learned the evolution of motorcycles is interwoven with developments
in materials physics. In a second topic, discoveries I made with the renowned artist David Hockney convincingly demonstrated optical instruments were in use
by artists, not scientists nearly 200 years earlier than commonly thought possible, and for the first time account for the remarkable transformation in the
reality of portraits that occurred early in the 15th century. By learning a few principles of geometrical optics the public gains insight into the working process
of artists such as van Eyck, Bellini and Caravaggio. Acknowledgement: Portions of this work done in collaboration with David Hockney.
4:18PM C53.00004 Effectively Using Social Media for Research: A LIGO Detection Case
Study1 , AMBER STUVER, LIGO Livingston Observatory The Laser Interferometer Gravitational-Wave Observatory (LIGO) made the first direct
detection of gravitational waves on 14 Sep. 2015 and publically announced its findings on 11 Feb. 2016 in a press conference that coincided with the publication
of the referred result. In the intervening 5 months, while the detection was being vetted and the paper written, the LIGO Laboratory and the LIGO Education
and Public Outreach working group put together a multifaceted media campaign to explain the science and significance of the event to the public. Social media
played a vital role in disseminating the news and educational products of the campaign. In the days leading up to the announcement, social media (Twitter
and Facebook) was used to build buzz for the announcement. On the day of the announcement, original posts were carefully planned every 10-15 minutes to
promote continued interest and prevent information overload. This campaign continued until the end of the month, with decreasing post frequency. Ultimately,
over 70 million aggregated Twitter posts were made with at least one of the following hashtags: #gravitationalwaves, #LIGO, or #EinsteinWasRight. In the
month following the announcement, the LIGO Facebook page reached 1.5 million people who shared information from the page over 7000 times. LIGO also
made use of other forms of social media such as blog articles contributed by LIGO Scientific Collaboration members discussing different aspects of the discovery
(from the science to personal experience), a Reddit Ask Me Anything (AMA) session where LIGO scientists were able to answer 90% of the 923 submitted
questions in the allotted time, by collaborating with the Astronomy Picture of the Day (APOD) to feature an educational image and caption on the detection,
and an open, and still active, email address (question@ligo.org) where hundreds of questions submitted by the public have already been personally addressed.
1 On behalf of the LIGO Scientific Collaboration
4:54PM C53.00005 Finding Your Scientific Voice - Theatre Techniques for Physicists , MELANIE
DREYER-LUDE, Missouri State University Research talks can be dull. Scientists may be making important, ground-breaking discoveries, but their audience
is often missing the message. Whether presenting a conference talk, pitching a congressman for funding, or participating in a job interview, scientists must
learn how to tell their stories. Conducting research and talking about that research are separate skill sets. The curse of knowledge, too much information, or
the inability to speak and move properly may all be standing in the way of turning a talk into a memorable event. Building on initiatives like those of the Alan
Alda Center and Bruce Greenes theatrical productions, our workshop helps researchers connect performing skills to the reality of presenting complex research
subjects. This talk reviews key aspects of the Finding Your Scientific Voice workshop. Using digital recordings of pre and post workshop presentations, we will
demonstrate what is exceptional about our workshop process and how it uses theatrical tools like Great Beginnings, the Dramatic Arc, the Core Message and
Strong Endings to transform a humdrum presentation into a dynamic speaking event.

Session D10 APS: Welcome Reception Exhibit Hall J -
6:45PM D10.00001 Welcome Reception

Session D22 DCMP: Special Outreach SessionEnabling Careers in Condensed Matter Physics:
Federal Programs New Orleans Theater A - Tomasz Durakiewicz, National Science Foundation
7:30PM D22.00001 CAREER opportunities at the Condensed Matter Physics Program,
NSF/DMR , TOMASZ DURAKIEWICZ, National Science Foundation The Faculty Early Career Development (CAREER) Program is a Foundation-
wide activity, offering prestigious awards in support of junior faculty. Awards are expected to build the careers of teacher-scholars through outstanding research,
excellent education and the integration of education and research. Condensed Matter Physics Program receives between 35 and 45 CAREER proposals each
year, in areas related to fundamental research of phenomena exhibited by condensed matter systems. Proposal processing, merit review process, funding levels
and success rates will be discussed in the presentation. NSF encourages submission of CAREER proposals from junior faculty members from CAREER-eligible
organizations and encourages women, members of underrepresented minority groups, and persons with disabilities to apply. NSF/DMR/CMP homepage:
https://www.nsf.gov/funding/pgm summ.jsp?pims id=5666
7:50PM D22.00002 Department of Energy - Office of Science Early Career Research Program
, JAMES HORWITZ, U.S. Department of Energy - Basic Energy Sciences The Department of Energy (DOE) Office of Science Early Career Program began
in FY 2010. The program objectives are to support the development of individual research programs of outstanding scientists early in their careers and to
stimulate research careers in the disciplines supported by the DOE Office of Science. Both university and DOE national laboratory early career scientists are
eligible. Applicants must be within 10 years of receiving their PhD. For universities, the PI must be an untenured Assistant Professor or Associate Professor
on the tenure track. DOE laboratory applicants must be full time, non-postdoctoral employee. University awards are at least $150,000 per year for 5 years for
summer salary and expenses. DOE laboratory awards are at least $500,000 per year for 5 years for full annual salary and expenses. The Program is managed
by the Office of the Deputy Director for Science Programs and supports research in the following Offices: Advanced Scientific and Computing Research,
Biological and Environmental Research, Basic Energy Sciences, Fusion Energy Sciences, High Energy Physics, and Nuclear Physics. A new Funding Opportunity
Announcement is issued each year with detailed description on the topical areas encouraged for early career proposals. Preproposals are required. This talk will
introduce the DOE Office of Science Early Career Research program and describe opportunities for research relevant to the condensed matter physics community.
http://science.energy.gov/early-career/
8:10PM D22.00003 Young Investigator Research Program (YIP) , ELLEN ROBINSON1 , None The Air Force
YIP supports scientists and engineers who have received Ph.D. or equivalent degrees in the last five years and show exceptional ability and promise for conducting
basic research. The objective of this program is to foster creative basic research in science and engineering; enhance early career development of outstand-
ing young investigators; and increase opportunities for the young investigator to recognize the Air Force mission and related challenges in science and engineering.
Individual awards will be made to U.S. institutions of higher education, industrial laboratories or non-profit research organizations where the princi-
pal investigator is a U.S. citizen, national or permanent resident; employed on a full-time basis and hold a regular position. Researchers working
at the Federally Funded Research and Development Centers and DoD Laboratories will not be considered for the YIP competition. Each award will
be funded at the $120K level for three years. Exceptional proposals will be considered individually for higher funding levels and longer duration.
http://www.wpafb.af.mil/Welcome/Fact-Sheets/Display/Article/842100#anchor2
1I will brief Air Force Office Of Scientific Research Young Investigator Research Program
8:30PM D22.00004 Condensed Matter Physics at ONR A Nanoelectronics Perspective ,

CHAGAAN BAATAR, Office of Naval Research As a mission agency within the Department of Defense, the Office of Naval Research (ONR) currently does
not have a program exclusively dedicated to condensed matter physics (CMP) research. Yet many CMP related topics are being funded under various programs
scattered throughout the agency. In this talk I will provide an example of such a program the ONR Nanoelectronics program, that I currently manage, and
highlight some of the CMP related activities within the program. I may also mention a few topics that are funded by other ONR program officers. Finally, in
addressing the theme of the session, I will describe the ONR Young Investigator Program (YIP) its brief history, solicitation and evaluation processes involved,
and provide a few examples from recent YIP projects.
8:50PM D22.00005 Panel Discussion: Federally-funded Career Programsstatus, challenges

and the future
Tuesday, March 14, 2017 8:00AM - 11:00AM

Session E1 DMP DCOMP: Computational Discovery and Design of Novel Materials IV 260 -
8:00AM E1.00001 Soft Functionals for Hard Matter1 , VALENTINO R. COOPER, SIMUCK F. YUK, JARON T. KROGEL,
Oak Ridge National Laboratory Theory and computation are critical to the materials discovery process. While density functional theory (DFT) has become
the standard for predicting materials properties, it is often plagued by inaccuracies in the underlying exchange-correlation functionals. Using high-throughput
DFT calculations we explore the accuracy of various exchange-correlation functionals for modeling the structural and thermodynamic properties of a wide range
of complex oxides. In particular, we examine the feasibility of using the nonlocal van der Waals density correlation functional with C09 exchange (C09x),
which was designed for sparsely packed soft matter, for investigating the properties of hard matter like bulk oxides. Preliminary results show unprecedented
performance for some prototypical bulk ferroelectrics, which can be correlated with similarities between C09x and PBEsol. This effort lays the groundwork for
understanding how these soft functionals can be employed as general purpose functionals for studying a wide range of materials where strong internal bonds
and nonlocal interactions coexist.
1 Research was sponsored by the US DOE, Office of Science, BES, MSED and Early Career Research Programs and used resources at NERSC.
8:36AM E1.00002 A van der Waals density functional study of 1T-Td phase transition in
semimetallic bulk MoTe2 and WTe2 , HYUN-JUNG KIM, Korea Institute for Advanced Study, IKUTARO HAMADA, National Institute for
Materials Science, YOUNG-WOO SON, Korea Institute for Advanced Study, KOREA INSTITUTE FOR ADVANCED STUDY COLLABORATION, NATIONAL
INSTITUTE FOR MATERIALS SCIENCE COLLABORATION Based on the van der Waals density functional (vdW-DF) method, we investigate interlayer
interaction and phase stability of orthorhombic (Td ) and monoclinic (1T) form of bulk transition metal dichalcogenides (TMD) MoTe2 and WTe2 . We
show that a recently proposed revised version of the vdW-DF2 [I. Hamada, Phys. Rev. B 89, 121103(R) (2014)] functional improves the description of the
interlayer interaction, thereby computing their most accurate lattice parameters of Td and 1T structure successfully as well as electronic properties while several
other methods fail to reproduce them. It is also found that the Td structure is energetically favored over the 1T structure of both MoTe2 and WTe2 . More
interestingly, we found that MoTe2 has a transition energy barrier in Td 1T phase transition while WTe2 has no barrier. Such disparate features in transition
barrier are consistent with several experimental observations. We will discuss origins of structural phase transition in MoTe2 and its absence in WTe2
8:48AM E1.00003 Failure of popular density functionals: Torsional potential of conjugated

hetero double bonds , DIANA TAHCHIEVA, ANATOLE VON LILIENFELD, University of Basel Accurate predictions of torsional potential
energy profiles are crucial to correctly sample conformational degrees of freedom. Using most of currently popular density functionals we have investigated many
small organic closed shell molecules with conjugated hetero double bonds. Typically, density functional theory (DFT) is assumed to provide reasonable energy
estimates for such systems and properties. In comparison to CCSD(T), however, all functionals fail to quantitatively reproduce the correct potential, except for
M0(5,6)2X and CAM-B3LYP. For molecules containing CO or CS double bonds and heavy halogene atoms even qualitative trends can not be recovered. Analysis
of the results reveals that the deviations are due to large errors in the electrostatic potential originating in a failures to generate correct electron densities.
Empirical atom centered corrections can rectify some of the short-comings for PBE and BLYP [1].
[1] D. Tahchieva, R. Ramakrishnan, O. A. von Lilienfeld, in preparation (2016)
9:00AM E1.00004 Maximum Entropy Method applied to Real-time Time-Dependent Density
Functional Theory1 , YASUNARI ZEMPO, MITSUKI TOOGOSHI, SATORU S. KANO, Hosei University Maximum Entropy Method (MEM) is
widely used for the analysis of a time-series data such as an earthquake, which has fairly long-periodicity but short observable data. We have examined MEM
to apply to the optical analysis of the time-series data from the real-time TDDFT. In the analysis, usually Fourier Transform (FT) is used, and we have to pay
our attention to the lower energy part such as the band gap, which requires the long time evolution. The computational cost naturally becomes quite expensive.
Since MEM is based on the autocorrelation of the signal, in which the periodicity can be described as the difference of time-lags, its value in the lower energy
naturally gets small compared to that in the higher energy. To improve the difficulty, our MEM has the two features: the raw data is repeated it many times and
concatenated, which provides the lower energy resolution in high resolution; together with the repeated data, an appropriate phase for the target frequency is
introduced to reduce the side effect of the artificial periodicity. We have compared our improved MEM and FT spectrum using small-to-medium size molecules.
We can see the clear spectrum of MEM, compared to that of FT. Our new technique provides higher resolution in fewer steps, compared to that of FT.
1 Thiswork was partially supported by JSPS Grants-in-Aid for Scientific Research (C) Grant number 16K05047, Sumitomo Chemical, Co. Ltd., and
Simulatio Corp.
9:12AM E1.00005 Exploring the features of En (k) , ANDREW SUPKA, Department of Physics and Science of Advanced
Materials Program, Central Michigan University, NICHOLAS MECHOLSKY, Department of Physics and Vitreous State Laboratory, The Catholic University of
America, CORMAC TOHER, STEFANO CURTAROLO, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, MARCO BUON-
GIORNO NARDELLI, Department of Physics and Department of Chemistry, University of North Texas, MARCO FORNARI, Department of Physics and Science
of Advanced Materials Program, Central Michigan University The full dispersions, En (k), are conventionally represented on specific high-symmetry paths
or integrated to determine the density of states. Novel methodologies, developed within the AFLOW consortium, allow analysis of the full energy dispersion
efficiently in order to seek for valleys with optimized properties. We discuss results from high-throughput calculations performed with AFLOW to illustrate the
importance of the full band structure in the optimization of the electronic transport coefficients. We will focus our discussion on binary chalcogenides.
9:24AM E1.00006 High throughput quantum Monte Carlo calculations of material formation
energies , KAYAHAN SARITAS, Massachusetts Institute of Technology, Department of Materials Science and Engineering, TIM MUELLER, Johns
Hopkins University Whiting School of Engineering, LUCAS WAGNER, University of Illinois Urbana Champaign, Physics Department, JEFFREY C. GROSSMAN,
Massachusetts Institute of Technology High throughput calculations based on approximate density functional theory (DFT) methods have been widely
implemented in the scientific community although depending on both the properties of interest as well as particular chemical/structural phase space, accuracy
even for correct trends remains a key challenge for DFT. In this work, quantum Monte Carlo calculations are applied using a recipe developed for a high
throughput computing environment. We compare our approach to different DFT methods as well as different pseudopotentials, showing that errors in QMC
calculations can be progressively improved especially when correct pseudopotentials are used. We show that using this simple automated recipe, QMC calculations
can outperform DFT calculations over a wide set of materials. We show that out of 21 compounds tested, chemical accuracy has been obtained in formation
energies of 11 structures using our QMC recipe, compared to none using DFT calculations.
9:36AM E1.00007 Band structure diagram paths based on crystallography , YOYO HINUMA, Kyoto
University, GIOVANNI PIZZI, Ecole Polytechnique Federale de Lausanne, YU KUMAGAI, FUMIYASU OBA, Tokyo Institute of Technology, ISAO TANAKA,
Kyoto University Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput
materials screening. For this purpose, we have derived an algorithm, for any crystal, to derive a unique description of the crystal structure together with a
recommended band path [Hinuma et al., http://arxiv.org/abs/1602.06402, Comp. Mater. Sci., accepted.]. The symmetry of the crystal and restrictions on
the electronic band structure at Brillouin zone boundaries, which are independent characteristics, are considered and points in reciprocal space are labeled such
that there is no conflict with the crystallographic convention. Most notably, we find that a band path that contains all representatives of special k-vector
points must depend on the point group in simple and face-centered cubic as well as hexagonal cells. Furthermore, we provide an open-source implementation
of the algorithms within our SeeK-path python code, to allow researchers to obtain k-vector coefficients and recommended band paths in an automated
fashion. A free online service to compute and visualize the Brillouin zone, labeled k-points and suggested band paths for any crystal structure is available at
http://www.materialscloud.org/tools/seekpath/.
9:48AM E1.00008 Organic Materials Database: Electronic Structure Database with Focus on
Data Mining1 , STANISLAV BORYSOV, MATTHIAS GEILHUFE, ALEXANDER BALATSKY, Nordita, Center for Quantum Materials, KTH Royal
Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden We present the Organic Materials Database (OMDB)
hosting electronic band structure calculations for thousands of organic and organometallic materials. The electronic band structures are calculated using density
functional theory for the crystal structures contained within the Crystallography Open Database. Although these materials were previously synthesized, little
attention has been paid to their electronic properties. The OMDB database is freely accessible online at http://omdb.diracmaterials.org. The OMDB web
interface allows for identifying materials with certain target band structure and density of states properties specified by the user. We illustrate the use of OMDB
and how it can become an organic part of search and prediction of novel functional materials via data mining techniques.
1 SwedishResearch Council Grant No. 638-2013-9243, the Knut and Alice Wallenberg Foundation, and the European Research Council under the
European Unions Seventh Framework Program (FP/2207-2013)/ERC Grant Agreement No DM-321031
10:00AM E1.00009 AFLOWSYM: A robust procedure to perform the complete symmetry

analysis of crystals , DAVID HICKS, COREY OSES, Dept. of Mechanical Engineering and Materials Science, Duke University, STEFANO
CURTAROLO, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University Determination of the symmetry profile of structures is a
persistent challenge in materials science as evident from implementation-specific results. Herein, we present a robust procedure for evaluating the complete
suite of symmetry operations, including that of the lattice point group, factor group, crystallographic point group, and space group. The protocol resolves
a system-specific mapping tolerance, which accounts for variability of error in reported atomic positions. A tolerance is validated through an analysis of the
operations it defines, which must all be consistent with fundamental crystallographic principles. The approach has been successfully tested against the Inorganic
Crystal Structure Database (ICSD) [1] entries cataloged in the aflow.org [2] online repository. The AFLOWSYM package is implemented within the automatic,
high-throughput computational framework AFLOW [3] and is available for public use at aflow.org [3]. [1] FIZ Karlsruhe and NIST, Inorganic Crystal Structure
Database, http://icsd.fiz-karlsruhe.de/icsd/ [2] S. Curtarolo et al. Comp. Mater. Sci. 58, 227-235 (2012). [3] S. Curtarolo et al. Comp. Mater. Sci. 58,
218-226 (2012).
10:12AM E1.00010 Universal Fragment Descriptors for Predicting Electronic and Mechanical
Properties of Inorganic Crystals , COREY OSES, Duke Univ, OLEXANDR ISAYEV, Univ of North Carolina, Chapel Hill, CORMAC
TOHER, STEFANO CURTAROLO, Duke Univ, ALEXANDER TROPSHA, Univ of North Carolina, Chapel Hill Historically, materials discovery is driven by a
laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice
into data- and knowledge-driven rational designaccelerating discovery of novel materials exhibiting desired properties. By using data from the AFLOW
repository for high-throughput, ab-initio calculations, we have generated Quantitative Materials Structure-Property Relationship (QMSPR) models to predict
critical materials properties, including the metal/insulator classification, band gap energy, and bulk modulus. The prediction accuracy obtained with these
QMSPR models approaches training data for virtually any stoichiometric inorganic crystalline material. We attribute the success and universality of these
models to the construction of new materials descriptorsreferred to as the universal Property-Labeled Material Fragments (PLMF). This representation affords
straightforward model interpretation in terms of simple heuristic design rules that could guide rational materials design. This proof-of-concept study demonstrates
the power of materials informatics to dramatically accelerate the search for new materials.
10:24AM E1.00011 Finding hot atoms on a cold substrate: a Manganese Oxide Cluster Deco-
rated with Water , JIANWEI SUN, Univ of Texas, El Paso, MARK PEDERSON, Johns Hopkins University Direct conversion of solar energy to
fuel is the most beneficial for energy storage and distribution. In naturally occurring photosynthetic systems, it is often the case that an evolutionary designed
system has both chromophores, responsible for absorbing light, and a separate reaction center where the absorbed energy is quickly transferred for conversion
into chemical energy. It is not immediately clear whether nature has made such choices to avoid radiation damage near the reaction center or due to constraints
that biologically assembled energy conversion systems cannot use the Aldrich catalog of chemicals. Thus, a reasonable paradigm is to search over all possible
chemical systems and only consider photocatalysts for which the reaction center coincides with the chromophore or is the immediate effective recipient of
sunlight through fast first-order stimulated desorptions. Here we propose a general scheme to high-throughput search for stable cold substrates which have
hot reaction centers that localize the photo-induced electronic state and are in close proximity to a pair of reactants, capable of producing a desired product
(possibly H2 , O2 , NH3 , or a hydrocarbon). We use a manganese oxide cluster decorated with water as an example to illustrate the scheme.
10:36AM E1.00012 Formulation of an entropy descriptor for entropy stabilized compounds

from high-throughput DFT , PRANAB SARKER, CORMAC TOHER, Dept. of Mech. Eng. and Mat. Science, Duke University, TYLER
HARRINGTON, JOSHUA GILD, JIAN LUO, Dept. of NanoEng., UCSD, JON-PAUL MARIA, DON BRENNER, Dept. of Mat. Science and Eng., NCSU,
KENNETH VECCHIO, Dept. of NanoEng., UCSD, STEFANO CURTAROLO, Dept. of Mech. Eng. and Mat. Science, Duke University Entropy stabilized
compounds such as entropy stabilized borides, carbides, and oxides [C. M. Rost, et al., Nat. Commun. 6, 8485 (2015)] are an emerging class of materials in
the family of chemically disordered high entropy alloys (HEAs), that are highly attractive candidates for ultra-high temperature applications. The prediction of
the synthesizability of these materials using ab initio calculations requires the formulation of a descriptor for the existence of a disordered phase at elevated
temperature based only on calculations of ordered phases at T = 0K. Our proposed descriptor is based on the energy distribution of an appropriate ensemble
of different ordered configurations, obtained using Density Functional Theory (DFT) and the AFLOW computational materials design framework. This entropy
descriptor can predict the propensity of the composition to form an entropy stabilized single-phase material and shows excellent agreement with the experimental
results.
10:48AM E1.00013 Conductivity in amorphous chalcogenides. , KIRAN PRASAI, Ohio University, PARTHAPRA-
TIM BISWAS, The University of Southern Mississippi, DAVID DRABOLD, Ohio University Metal doped glassy chalcogenides show swift change in conductivity
in response to a small external voltage and are being used to make memory elements. We study here the microscopic origin of such conductivity in a canonical
material of this category: (GeSe3)xAg100-x. We have used a novel method to electronically design the conducting phase of this material via a biased ab initio
MD simulation. We briefly discuss the modeling technique here. We study the models and point out the structural and electronic features of the conducting
phase and draw the contrast with their insulating counterparts. We also point out the role of silver clusters/wires in the conductivity by an explicit simulation
of such structures with the glassy matrix.

Session E2 DCOMP DMP SHOCK: Materials in Extremes II 261 - Tim Germann, Los Alamos National
Laboratory
8:00AM E2.00001 Dynamics of chemical reactions under pressure , MARGHERITA CITRONI, LENS - European
Laboratory for Non Linear Spectroscopy, and Department of Chemistry, University of Florence High pressure is a powerful tool to finely and widely change the
intermolecular geometries in molecular liquids and crystals. Many molecular systems are known to chemically react under pressure, reversibly or irreversibly. In the
last years, much work has been done in our laboratory to understand the mechanisms of pressure-induced reactivity at a microscopic level. Experiments relying
on static techniques, particularly vibrational and electronic spectroscopy and X-ray diffraction, in combination with MD simulations, have revealed fundamental
aspects of the interplay among structure, anisotropic compressibility, and electronic states in opening specific reactions paths1,2 . Presently, the experimental
and theoretical focus is the time resolution of the reactive processes. Infrared pump-probe experiments on compressed liquid water3,4 , unveiling the behavior of
the H-bonded network vibrational dynamics under pressure, have been the introductory work to investigate how density affects the dynamics of more complex
and reactive systems. At the same time, the dynamics of ice melting (in ice Ih and ice VI) is under study through the use of ultrafast spectroscopic techniques,
which will then be employed to investigate the mechanism of formation of hydrates and of solid-state reactions. 1 M. Citroni et al. Role of excited electronic
states in the high-pressure amorphization of benzene. Proc. Natl. Acad. Sci. 105, 7658 -7663 (2008). 2 M. Citroni, et al., Nitromethane Decomposition under
High Static Pressure, J. Phys. Chem. B, 114, 9420-9428 (2010). 3 S. Fanetti et al., Structure and Dynamics of Low-Density and High-Density Liquid Water
at High Pressure J. Phys. Chem. Lett. 5 , 235240 (2014). 4 A. Lapini et al. Pressure Dependence of Hydrogen-Bond Dynamics in Liquid Water Probed by
Ultrafast Infrared Spectroscopy, J. Phys. Chem. Lett. 7, 3579-3584 (2016).
8:36AM E2.00002 Reaction profiles and energy surfaces of compressed species under extreme
conditions1 , NOHAM WEINBERG, University of the Fraser Valley, JACOB SPOONER, Simon Fraser University, BRANDON YANCIW, BRANDON
SMITH, University of the Fraser Valley Both experiment and first principles calculations unequivocally indicate that properties of elements and their compounds
undergo a tremendous transformation at ultra-high pressures exceeding 1 Mbar due to the fact that the difference between intra- and intermolecular interactions
disappears under such conditions. Yet, even at much milder pressures of 50-300 kbar, when molecules still retain their individual identity, their chemical properties
and reactivity change dramatically. Since kinetics and mechanisms of condensed-phase reactions are described in terms of their potential energy (PES) or Gibbs
energy (GES) surfaces, chemical effects of high pressure can be assessed through analysis of pressure-induced deformations of GES of solvated reaction systems.
We use quantum mechanical and molecular dynamics simulations to construct GES and reaction profiles of compressed species, and analyze how topography of
GES changes in response to compression. We also discuss the important role of volume profiles in assessing pressure-induced deformations and show that the
high-pressure GES are well described in terms of these volume profiles and the reference zero-pressure GES.
1 Support of NSERC, UFV, and WestGrid is gratefully acknowledged

8:48AM E2.00003 Evolutionary optimization of PAW data-sets for accurate high pressure
simulations1 , KANCHAN SARKAR, Univ of Minnesota - Twin Cities , MEHMET TOPSAKAL, Brookhaven National Lab, NATALIE HOLZWARTH,
Wake Forest University, RENATA WENTZCOVITCH, Univ of Minnesota - Twin Cities We examine the challenge of performing accurate electronic structure
calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector
augmented wave (PAW) method. In particular, we focus on developing an automated and consistent way of generating transferable PAW data-sets that can
closely produce the all electron equation of state defined from zero to arbitrary high pressures. The technique we propose is an evolutionary search procedure
that exploits the ATOMPAW code to generate atomic data-sets and the Quantum ESPRESSO software suite for total energy calculations. We demonstrate
different aspects of its workability by optimizing PAW basis functions of some elements relatively abundant in planetary interiors. In addition, we introduce a
new measure of atomic data-set goodness by considering their performance uniformity over an enlarged pressure range.
1 This work is supported primarily by grants NSF/EAR 1348066 and NSF/DMR 1503084. Computations are performed at the Minnesota Supercomputing
Institute (MSI).
9:00AM E2.00004 Order parameter aided efficient phase space exploration under extreme
conditions1 , AMIT SAMANTA, Lawrence Livermore Natl Lab Physical processes in nature exhibit disparate time-scales, for example time scales
associated with processes like phase transitions, various manifestations of creep, sintering of particles etc. are often much higher than time the system spends
in the metastable states. The transition times associated with such events are also orders of magnitude higher than time-scales associated with vibration of
atoms. Thus, an atomistic simulation of such transition events is a challenging task. Consequently, efficient exploration of configuration space and identification
of metastable structures in condensed phase systems is challenging. In this talk I will illustrate how we can define a set of coarse-grained variables or order
parameters and use these to systematically and efficiently steer a system containing thousands or millions of atoms over different parts of the configuration.
This order parameter aided sampling can be used to identify metastable states, transition pathways and understand the mechanistic details of complex transition
processes. I will illustrate how this sampling scheme can be used to study phase transition pathways and phase boundaries in prototypical materials, like SiO2
and Cu under high-pressure conditions.
1 This
07NA27344.
9:12AM E2.00005 Stable and Metastable Mixed Polymeric Carbon, Nitrogen, and Oxygen
Compounds at High Pressures , BRAD STEELE, IVAN OLEYNIK, University of South Florida Polymeric Cx Ny Oz compounds are
promising candidates for novel high energy density materials. Both nitrogen and carbon monoxide transform into polymeric high energy density materials at high
pressures: over 100 GPa for nitrogen and just over a few GPa for polymeric carbon monoxide (p-CO). The recovery of polymeric nitrogen at ambient conditions
remains problematic while p-CO is found to decompose at ambient conditions. In spite of the potential usefulness of Cx Ny Oz compounds, very little is known
about their high pressure chemistry. In this work, extensive first principles variable-composition evolutionary structure prediction calculations are performed to
predict the mixed Cx Ny Oz phase diagram at pressures up to 100 GPa. The search reveals the polymeric C2 N2 O structure in the space group Cmc21 , which is
a known structure of Si2 N2 O, to be stable at just 10 GPa. We also predict several metastable mixed (CO)x -(N2 )y structures energetically favorable compared
to p-CO and N2 . Several materials are predicted to have an energy density comparable to p-CO at ambient conditions. Predicted structures are characterized
by their Raman spectra and equations of state.
9:24AM E2.00006 Ab initio study of properties of BaBiO3 at high pressure1 , ROMAN MARTONAK,
Comenius University in Bratislava, Slovakia, DAVIDE CERESOLI, ISTM-CNR, Universita Milano, Italy, TOMOKO KAGAYAMA, Kyokugen, Osaka University,
Japan, ERIO TOSATTI, SISSA and ICTP Trieste, Italy BaBiO3 is a mixed-valence perovskite which escapes metallic state by creating a Bi-O bond
disproportionation or CDW pattern, resulting in a Peierls semiconductor with gap of nearly 1 eV at zero pressure. Evolution of structural and electronic
properties at high pressure is, however, largely unknown. Pressure, it might be natural to expect, could reduce the bond-disproportionation and bring the
system closer to metalicity or even superconductivity. We address this question by ab initio DFT methods based on GGA and hybrid functionals in combination
with crystal structure prediction techniques based on genetic algorithms. We analyze the pressure evolution of bond disproportionation as well as other order
parameters related to octahedra rotation for various phases in connection with corresponding evolution of the electronic structure. Results indicate that BaBiO3
continues to resist metalization also under pressure, through structural phase transitions which sustain and in fact increase the diversity of length of Bi-O bonds
for neighboring Bi ions, in agreement with preliminary high pressure resistivity data.
1 R.M.Slovak Research and Development Agency Contract APVV-15-0496, VEGA project No. 1-0904-15; E.T. ERC MODPHYSFRICT Advanced
Grant No. 320796
9:36AM E2.00007 Modeling Ultra-fast assembly and sintering of gold nanostructures , J. MATTHEW
D. LANE, Sandia National Labs, K. MICHAEL SALERNO, U. S. Naval Research Lab, GARY S. GREST, HONGYOU FAN, Sandia National Labs We use
fully atomistic simulations to understand the role of extreme pressure in the assembly and sintering of fcc superlattices of alkanethiol-coated gold nanocrystals
into larger nanostructures. Recent quasi-isentropic experiments have shown that 1D, 2D and 3D nanostructures can be formed and recovered from dynamic
compression experiments on Sandias Veloce pulsed power accelerator. Here, we describe the role of coating properties, such as ligand length and grafting
density, on ligand migration and deformation processes during pressure-driven coalescence of metal nano cores into permanent nanowires, nanosheets and 3D
structures. The role of uniaxial vs isotropic pressure and the effects of compression along various superlattice orientations will be discussed. Sandia National
Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the
9:48AM E2.00008 Initial reaction mechanisms in crystalline and molten RDX from ab initio
molecular dynamics simulations1 , IGOR SCHWEIGERT, U.S. Naval Research Laboratory Extreme temperatures and pressures are
typically thought to have opposing effects on the initial decomposition reactions in energetic molecular crystals: extreme temperatures promote direct bond
homolysis (large activation entropies), while extreme pressures should promote concerted reactions (small activation volumes). However, no quantitative data
exists regarding the range of temperatures and pressures at which these effects become pronounced. In this presentation, I will describe density functional theory
based molecular dynamics simulations aimed at indentifying the mechanism of initial decomposition of crystalline and molten RDX under elevated temperatures
(1500 K and above) and pressures (a few GPa and above).
1 This work was supported by the Office of Naval Research, both directly and through the U.S. Naval Research Laboratory
10:00AM E2.00009 The Isothermal Equation of State of a Polymer Blended Composite Mea-
sured Directly via in-situ Tabletop Optical Microscopy and Interferometry (OMI) , JOSEPH ZAUG,
ELISSAIOS STAVROU, DONALD HANSEN, STEVE FALABELLA, SAM WEIR, Lawrence Livermore National Laboratory There is a paucity of high-pressure
isothermal equation of state (EOS) data from composite and alloyed materials. Recently, we reported on an approach using a diamond-anvil cell to directly
measure the EOS of a pressurized triclinic symmetry material (alpha-NTO, 5-nitro-2,4-dihydro-1,2,4,-triazol-3-one). Using commonly available in-house table-
top diagnostics we directly measured pressure dependent single crystal surface area by making Optical Microscopy measurements and single crystal heights via
optical Interferometry (OMI) measurements. Here we report tabletop OMI measurements, V(P), conducted on a composite material, LX-17, which is a polymer
blended energetic formulation consisting of 92.5 % TATB and 7.5% of Kel-F 800 plastic binder. We modified 400-mm diamond culets to encapsulate 10s of
GPa pressurized samples that are 100-microns tall and wide. The modification enabled a 3x increase in sample height. This work was performed under the
auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344
10:12AM E2.00010 Molecular Mechanisms in the shock induced decomposition of FOX-71 ,

ANKIT MISHRA, SUBODH C. TIWARI, CACS, USC, AIICHIRO NAKANO, PRIYA VASHISHTA, RAJIV KALIA, CACS, Department of Physics and Astronomy,
Department of Chemical Engineering and Materials Science, CACS TEAM Experimental and first principle computational studies on FOX 7 have either
involved a very small system consisting of a few atoms or they did not take into account the decomposition mechanisms under extreme conditions of temperature
and pressure. We have performed a large-scale reactive MD simulation using ReaxFF-lg force field to study the shock decomposition of FOX 7. The chemical
composition of the principal decomposition products correlates well with experimental observations. Furthermore, we observed that the production of N2 and
H2 O was inter molecular in nature and was through different chemical pathways. Moreover, the production of CO and CO2 was delayed due to production
of large stable C,O atoms cluster. These critical insights into the initial processes involved in the shock induced decomposition of FOX-7 will greatly help in
understanding the factors playing an important role in the insensitiveness of this high energy material.
1 This research is supported by AFOSR award no. FA9550-16-1-0042.
10:24AM E2.00011 Launch Characterization of Laser-Driven Flyer Plates , STEVEN DEAN, FRANK DE
LUCIA, JENNIFER GOTTFRIED, US Army Research Laboratory Laser-driven flyer plates represent a bench-scale means of studying shock impact of energetic
materials. The flyer plates are formed by means of a focused Nd:YAG laser. The laser pulse generates a rapidly expanding plasma between the flyer plate foil
and the substrate to which it is adhered. As the plasma grows, a section of the metal foil is ejected at high speed, forming the flyer plate. Simultaneously,
many small particles are also ejected that travel in the direction of the flyer plate. We term these particles launch products. This hot, fast moving debris can
create an environment adverse to the study of impacting energetic materials at longer time scales (100s of ns to s). High speed video and schlieren imaging
were used to examine the formation of launch products. Control of launch product formation through altering the driving laser energy, the spatial energy profile
of the laser pulse, and the flyer plate foil thickness and composition has been investigated.
10:36AM E2.00012 3D Printed Shock Mitigating Structures , AMANDA SCHRAND, AFRL, EDWIN ELSTON,
University of Dayton Research Institute, MITZI DENNIS, University of Florida, TAMMY METROKE, CHENGGANG CHEN, STEVEN PATTON, University of
Dayton Research Institute, SABYASACHI GANGULI, AJIT ROY, AFRL Here we explore the durability, and shock mitigating potential, of solid and cellular
3D printed polymers and conductive inks under high strain rate, compressive shock wave and high g acceleration conditions. Our initial designs include a simple
circuit with 4 resistors embedded into circular discs and a complex cylindrical gyroid shape. A novel ink consisting of silver-coated carbon black nanoparticles in
a thermoplastic polyurethane was used as the trace material. One version of the disc structural design has the advantage of allowing disassembly after testing
for direct failure analysis. After increasing impacts, printed and traditionally potted circuits were examined for functionality. Additionally, in the open disc
design, trace cracking and delamination of resistors were able to be observed. In a parallel study, we examined the shock mitigating behavior of 3D printed
cellular gyroid structures on a Split Hopkinson Pressure Bar (SHPB). We explored alterations to the classic SHPB setup for testing the low impedance, cellular
samples to most accurately reflect the stress state inside the sample (strain rates from 700 to 1750 s-1). We discovered that the gyroid can effectively absorb
the impact of the test resulting in crushing the structure. Future studies aim to tailor the unit cell dimensions for certain frequencies, increase print accuracy
and optimize material compositions for conductivity and adhesion to manufacture more durable devices.
10:48AM E2.00013 Force Field Accelerated Density Functional Theory Molecular Dynamics
for Simulation of Reactive Systems at Extreme Conditions , REBECCA LINDSEY, NIR GOLDMAN, LAURENCE FRIED,
Lawrence Livermore Natl Lab Understanding chemistry at extreme conditions is crucial in fields including geochemistry, astrobiology, and alternative energy.
First principles methods can provide valuable microscopic insights into such systems while circumventing the risks of physical experiments, however the time and
length scales associated with chemistry at extreme conditions (ns and m, respectively) largely preclude extension of such models to molecular dynamics. In
this work, we develop a simulation approach that retains the accuracy of density functional theory (DFT) while decreasing computational effort by several orders
of magnitude. We generate n-body descriptions for atomic interactions by mapping forces arising from short density functional theory (DFT) trajectories on to
simple Chebyshev polynomial series. We examine the importance of including greater than 2-body interactions, model transferability to different state points,
and discuss approaches to ensure smooth and reasonable model shape outside of the distance domain sampled by the DFT training set. This work performed
under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Session E3 GSOFT GSNP DCP: Physics of Liquids II Multicomponent and Charged Fluids
262 - Stephen Whitelam, Lawrence Berkeley National Laboratory
8:00AM E3.00001 Relaxation-Excitation Mode Analysis of the Energy Landscape Statistics

in Liquids , ZHIKUN CAI, YANG ZHANG, University of Illinois at Urbana-Champaign Despite theoretical and computational advances, a gap still
exists between the energy landscape theory and the experimental observables. To bridge this gap, we formulated a relaxation-excitation mode analysis (REMA)
framework by incorporating the energy landscape picture into the kinetic theory of liquids. We derived from the Boltzmann equation a coordinate-space
relaxation-excitation equation by statistically treating many-body collisions in the locally thermalized collision zone. The elementary relaxation-excitation
mode defined by the Greens function of this equation follows a distribution governed by the intrinsic roughness of the energy landscape. Consequently, the
experimentally measurable self intermediate scattering function, e.g. from quasi-elastic and inelastic scattering experiments, becomes a joint Laplace-Fourier
transform of the relaxation-excitation mode distribution. Numerical inversion unveils the important statistics of activation barriers and basin excitations of the
energy landscape. We examined the self-consistency of REMA on three ideal systems analytically and applied REMA to analyze the hydrogen dynamics of liquid
water via ab initio molecular dynamics simulations.
8:12AM E3.00002 Charge ordering in ionic fluids mediate repulsive surface interactions1 , KINJAL
DASBISWAS, NICHOLAS B. LUDWIG, HAO ZHANG, DMITRI TALAPIN2 , SURI VAIKUNTANATHAN, University of Chicago Recent experiments on ionic
fluids, such as surface force measurements in organic ionic liquids 3 and the observation of colloidal stability in inorganic molten salts 4 , suggest the presence
of long-ranged repulsive forces. These cannot be explained within the classical Debye-Huckel theory for dilute electrolytes. We argue that such repulsive
interactions can arise from long-range (several nm) charge density oscillations induced by a surface that preferentially binds one of the ionic species in an ionic
fluid. We present a continuum theory that accounts for such charge layering based on a frustrated Ising model that incorporates both long-range Coulombic
and short-range steric interactions. The mean-field analytic treatment qualitatively matches results from molecular simulations. A careful analysis of the
ionic correlation functions arising from such charge ordering may also explain the long electrostatic screening lengths observed in various ionic fluids and their
non-monotonic dependence on the electrolyte concentration.
1 We acknowledge the University of Chicago for support

2 Center for Nanoscale Materials, Argonne National Laboratory, Argonne
3 Smith, A. M., Lee, A. A. & Perkin, S., J. Phys. Chem. Lett., 7 (12), 2157 (2016)
4 Zhang, H. et al., accepted at Nature (2016)
8:24AM E3.00003 Continuous freezing and melting of water in proximity to nanostructured

CuO coatings.1 , J. TORRES, Z. N. BUCK, H. KAISER, R. A. WINHOLTZ, H. TAUB, T. TUMLIN, A. AL-WAHISH, U. of Missouri, Columbia, M.
TYAGI, NIST Center for Neutron Research, F. Y. HANSEN, Technical University of Denmark Nanostructured CuO coatings have been used to enhance the
performance of heat transfer devices such as oscillating heat pipes.2 Scanning electron microscope images of these coatings show sharp, blade-like features 13
in length3 yielding surfaces of high hydrophilicity. To assess the strength of the CuO/H2 O interaction, we have investigated the freezing/melting behavior of
H2 O in proximity to these surfaces. Using the backscattering spectrometer (HFBS) at the NIST Center for Neutron Research, we have measured the intensity of
neutrons scattered elastically from a well-hydrated sample of CuO-coated Cu foils as a function of temperature. We find that all of the water freezes continuously
over the range 280 K to 200 K, suggesting the formation of amorphous ice. In addition, preliminary quasielastic spectra at 250 K show broadening at all Q
values, indicating slower dynamics than for bulk supercooled water at this temperature. Neutron diffraction measurements are in progress at the University of
Missouri Research Reactor to confirm the absence of hexagonal ice Bragg peaks as we have been found for well-hydrated single-supported bilayer membranes
(DMPC).4 2 F. Z. Zhang et al., J. Heat Transfer 138, 062901 (2016). 3 Y. Nam and Y. S. Ju, J. Adhesion Science and Technology 27, 2163 (2013). 4 M. Bai
et al., EPL 98, 48006 (2012); Miskowiec et al., EPL 107, 28008 (2014).
1 Supported by NSF Grant Nos. DGE-1069091 and DMR-1508249.
8:36AM E3.00004 Proton Transports in Pure Liquid Water Characterized by Melted Ice Lat-
tice Model. , BINBIN JIE, CHIHTANG SAH, Department of Physics, Xiamen University, China Basic water properties have not been understood for
200 years. Our Melted Ice Lattice model accounts for the 2 basic properties of pure water, the ion product (pH) and mobilities. It has HCP primitive unit cells,
each with 4H2 O, based on the 1933 Bernal-Fowler model, verified by 1935 Pauling residual entropy theory of 1928-1935 Giauque experimental low temperature
specific heat measurements. Our 2 ion species are point-mass protons p+ and p-, for mass and electricity transport. Three protonic thermal activation energies
are obtained from pH and p+ and p- mobilities vs T (0-100O C). Proton transport is analyzed in 3 proton-phonon collision steps: proton detrapping by protonic
phonon absorption, proton scattering by oxygenic (water) phonons, and proton trapping with protonic phonon emission. Distinction between Potential and
Kinetic Energy Bands of protons (Fermions) and phonons (Bosons) is noted. Experimental protonic activation energies are the phonon energies given by the
spring-mass vibration frequencies of lattice, wn =(kn /mn )1/2 . n is the proton-mass unit of the synchronized vibrating particles in the primitive unit cells.
8:48AM E3.00005 Observation of ion paring of imidazolium-based ionic liquids in non-polar

solvent , DOSEOK KIM, SEONCHEOL CHA, MINHO LEE, Department of Physics, Sogang University Ion pairing is an important issue in the practical
applications of ionic liquids such as electrolytes in the battery. Ion pairs in solutions of ionic liquids have been classified as (1) fully solvated ions, (2) solvent
separated ion pairs, and (3) contact ion pairs. The relative abundance between these three states is determined by the interaction strength between ions (cation-
anon), ion-solvent, and solvent-solvent. The solvation and paring of ions have been usually investigated by conductivity measurement as the conductance is
considered to come from the free ionic species. However, the techniques to monitor the microscopic structures of ion pairing directly including the contact
ion pairs are much desired. Here, the ion pair formation of imidazolium-based ionic liquids having different anions (Cl , Br , I , TFSI , BF 4 ) dissolved
in a low-dielectric constant solvent (chloroform) was studied by IR spectroscopy by utilizing a specific vibrational mode of the cation (C(2)-H) that changes
sensitively with the state of the ion pairing. Ionic liquids having halide anions were fully solvated at lower concentrations of ionic liquids due to the thermodynamic
preference. Interestingly, the ionic liquids having strong interaction between cation and anion (e.g. [BMIM]Cl) remained solvated at much higher concentrations
as compared to more weakly interacting ionic liquids (e.g. [BMIM]I).
9:00AM E3.00006 Insulator-to-conductor transition in liquid crystal-carbon nanotube

nanocomposites , RAJRATAN BASU, ALFRED GARVEY, US Naval Academy A small quantity of carbon nanotubes (CNTs) was dispersed
in a liquid crystal (LC) and the LC+CNT hybrid in the isotropic phase was found to exhibit an insulator-to-conductor transition when an external electric field
was applied. This effect was probed by measuring the resistance of the system as a function of applied voltage across the LC cell. In an LC+CNT hybrid, the LC
molecules self-assemble themselves at the CNT surface due to electron stacking, creating pseudonematic domains (PNDs) surrounding the CNTs. These
CNT-embedded PNDs interact with the external electric field even in the isotropic phase of the LC. When the external field is applied, the PND-encapsulated
CNTs start to rotate along the field and form wires due to their natural tendency of entanglement. The CNT-wires eventually short the two electrodes of the
LC cell, manifesting an insulator-to-conductor transition in the LC+CNT hybrid. Additional studies revealed that the cell spacing and the CNT-concentration
had a significant impact on the threshold voltage across the LC cell for the insulator-to-conductor transition process.
9:12AM E3.00007 Physics of Nontraditional Electrorheological and Magnetorheological Fluids

, G.Q. GU, R TAO, Dept of Physics, Temple University, Philadelphia, PA Nontraditional electrorheology (ER) and magnetorheology (MR) are new areas. It
started with high demands, such as reducing the viscosity of crude oil and suppressing turbulence to improve crude oil flow in pipelines. Normally, these two
goals conflict each other. When the viscosity is reduced, Reynolds number goes up, and the turbulence would get worse. The non-traditional ER and MR have
provided unconventional technologies to solve such issues. Different from traditional ER and MR, where the strong electric field or magnetic field is applied in
the direction perpendicular to the flow or shearing, the fluid can even be solidified as the viscosity increases dramatically. In nontraditional ER and MR, the
electric field or magnetic field is applied in the direction parallel to the flow, the particles are aggregated into short chains along the flow direction by the field,
and the fluid viscosity becomes anisotropic. Along the flow direction, the viscosity is reduced, while in the directions perpendicular to the flow, the viscosity is
dramatically increased. Thus the turbulence is suppressed; the flow becomes laminar and is further improved by the reduced viscosity along the flow direction.
The original conflicted two goals can now be accomplished simultaneously. The new physics began to produce big impacts on energy, food industry, and medical
science.
9:24AM E3.00008 Microscopic origin and macroscopic implications of lane formation in mix-
tures of oppositely-driven particles1 , STEPHEN WHITELAM, Lawrence Berkeley National Lab Colloidal particles of two types, driven
in opposite directions, can segregate into lanes [Vissers et al. Soft Matter 7, 2352 (2011); Dzubiella et al. Phys. Rev. E 65, 021402 (2002)]. I will describe some
results on this phenomenon obtained by simple physical arguments and computer simulations [Klymko, Geissler, Whitelam, Phys. Rev. E94, 022608 (2016)].
Laning results from rectification of diffusion on the scale of a particle diameter: oppositely-driven particles must, in the time taken to encounter each other in
the direction of the drive, diffuse in the perpendicular direction by about one particle diameter. This geometric constraint implies that the diffusion constant
of a particle, in the presence of those of the opposite type, grows approximately linearly with Peclet number, a prediction confirmed by our numerics. Such
environment-dependent diffusion is statistically similar to an effective interparticle attraction; consistent with this observation, we find that oppositely-driven
colloids display features characteristic of the simplest model system possessing both interparticle attractions and persistent motion, the driven Ising lattice gas
[Katz, Leibowitz, Spohn, J. Stat. Phys. 34, 497 (1984)].
1 Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC0205CH11231
9:36AM E3.00009 Rheological and statistical characteristics of the Lennard-Jones fluid under-
going planar Couette flow and second-law violations1 , BHARATH RAGHAVAN, MARTIN OSTOJA-STARZEWSKI, Univ of
Illinois - Urbana We use Non-equilibrium Molecular Dynamics (NEMD) simulations to investigate the rheological and statistical properties of molecular fluids
interacting via a Lennard-Jones potential undergoing planar Couette flow. From kinetic theory and the Boltzmann equation, we obtain a rheological equation of
state that captures the stress-deformation responses exceptionally well. We obtain a shear-rate dependent model for the viscosity, similar to the Cross model,
and demonstrate how this model arises naturally from the Boltzmann equation, possessing an inherent scaling parameter that unifies the rheological properties
of the LJ fluid. Using thermo-mechanics, we formulate a dissipation function modeling the LJ fluid as a quasilinear fluid. We explore the statistical properties
of the shear-stress under isothermal conditions and the tendency to violate the second-law of thermodynamics, from the probability density function obtained
using Information theory. We examine the autocorrelation function (ACF), and power spectral density (PSD) of the shear stress, and their dependence on the
fluid state-points and applied strain rates to draw inferences regarding the causes of shear-thinning frequently observed in such systems, and provide insight into
the structure of the flow.
1 NSF grant CMMI-1462749
9:48AM E3.00010 Probing the Structure of a Binary Mixture of Alcohol and Water at Sapphire
Interface1 , ALANKAR RASTOGI, ALI DHINOJWALA, MESFIN TSIGE, The University of Akron Many interfacial phenomena like adhesion, wetting,
etc. are mainly influenced by the structure of absorbed molecules at the interface. The structure of these adsorbed molecules can control the physical and chemical
properties of the interface. Sapphire interface, that is hydrophilic due to the presence of polar OH group, adsorbs water spontaneously. This affinity towards
water molecules is attributed to the strong hydrogen bonding interaction between the OH groups of water and sapphire. However, interfacial concentration of
molecules can vary from bulk concentration of a binary mixture based on the complexity of interaction between the OH groups of alcohol, water, and sapphire
and the length scale at which these interactions can prevail. A better understanding of this system could be provided by combining interfacial spectroscopic
technique like Sum-Frequency Generation Vibrational Spectroscopy (SFG) and Molecular Dynamics simulation (MD). In this study, the sapphire/liquid interface
was studied with a varying bulk concentration of ethanol and water.
1 This work was made possible by funding from ACS PRF 54801 and NSF DMR 1610483
10:00AM E3.00011 Glass transition temperature and thermodynamic scaling under extreme
compression1 , WILLIAM OLIVER, University of Arkansas, Department of Physics, TIMOTHY RANSOM, Naval Research Laboratory Direct
measurements of the glass transition temperature Tg between pressures 1 atm and 4.55 GPa in the glass-forming liquid isopropylbenzene (IPB) will be presented.
These data were obtained using a diamond anvil cell enabling measurement of Tg to pressures of 10 GPa or greater. A new method was employed that takes
advantage of the large increase in the volume expansion coefficient p at Tg as the supercooled or superpressed liquid is entered by heating from the glass.
Accurate Tg (P ) values in IPB allow us to show that thermodynamic scaling holds along this isochronous line up to pressures nearly an order of magnitude greater
than any previous study on viscoelastic systems concomitant with an unprecedented density change of 29.4%. Our results for IPB over this huge compression
range yield /T = C, where C is a constant and where = 4.77 0.02 for this non-associated liquid glass-forming system. Finally, high pressure IPB viscosity
data from the literature taken at much lower pressures and several different temperatures, corresponding to a dynamic range of nearly 13 orders of magnitude,
are shown to superimpose on a plot of vs. /T using the same value of the scaling exponent .
1 Support from the National Science Foundation-DMR, Ray Hughes Fellowship, and the University of Arkansas Honors College are gratefully acknowl-
edged.
10:12AM E3.00012 Restrained Glass transition of Graphene Oxide Colloids with Polymers , SO
YOUN KIM, YUL HUI SHIM, Ulsan National Institute of Science and Technology, KYUNG EUN LEE, SANG OUK KIM, Korea Advanced Institute of Science
and Technology Graphene and its oxidized form of graphene oxide (GO) have been of particular interest in material science due to their exceptional physical
properties. However, relatively little attention has been paid to the GO dispersions although the state of dispersions directly affect to the material property. For
example, GO can be well-dispersed in water due to their hydrophilic functionalities; however, they easily form gels or glass around 1 wt%, which often act as an
obstacle in GO based composite production. Thus, to understand the structure and dispersing mechanism of GO dispersions is an essential step before reaching
application level. In this study, we systematically study the GO dispersion at various conditions and examine how GO glass transition is affected by the presence
of polymer. An intriguing observation was that adding polymer can effectively retard glass transition of GO in water. Extensive small angle x-ray scattering and
rheological studies are employed to probe the GO structures and properties in solutions.
10:24AM E3.00013 Photonic Block Polymer Films Prepared by Enthalpy-Driven Swelling ,

ATSUSHI NORO, YUSUKE TOMITA, YUSHU MATSUSHITA, Nagoya University, EDWIN THOMAS, Rice University We report nearly nonvolatile, soft
photonic films prepared by enthalpy-driven swelling of lamellar-forming polystyrene-b-poly(2-vinylpyridine) (PS-P2VP) block copolymer thin films with neat
tetraethylene glycol or liquid mixture of tetraethylene glycol/small amount of nonvolatile acid. Transmission electron microscopy and ultra-small angle X-ray
scattering (U-SAXS) revealed that the interdomain distance of the PS-P2VP photonic film swollen with neat tetraethylene glycol was almost twice as large as
that of neat PS-P2VP film. The experimental wavelength of the reflection light from the photonic film was in good agreement with the wavelength estimated
from the Bragg condition with using the interdomain distance obtained by U-SAXS. Moreover, the wavelength of reflected light from photonic films was found
to be tunable by varying the acid concentration of the solutions used for swelling of the films.
10:36AM E3.00014 Microrheological characterization of thin films and nanoliter droplets using
Magnetic Rotational Spectroscopy with ferromagnetic nanorods. , PAVEL APRELEV, KONSTANTIN KORNEV,
Clemson University, KORNEV GROUP TEAM Recent advances in the fields of soft and composite materials have led to the development of Magnetic
Rotational Spectroscopy (MRS) - a technique for analysis of microrheological properties of complex fluids such as gels and polymer solutions. MRS requires
minute amounts of liquids to be studied and thus allows for direct characterization of viscosity and elasticity of thin films. It relies on rotation of ferromagnetic
nanorods uniformly dispersed in the studied solution with a steadily rotating magnetic field. The rotational behavior of the nanorod when the magnetic and
viscous drag torques are nearly the same is very sensitive to the rods magnetization, the liquids rheology, and the external magnetic field. We have developed
an experimental procedure to accurately control the external magnetic field and carefully study this behavior. We have applied MRS to study microrheology of
biofluids as well as kinetics of curing of thin polymer films.

Session E4 DBIO: Advances in Cellular and Multicellular Imaging 263 - Ralf Bundschuh, The Ohio State
University
8:00AM E4.00001 Mechanoregulation of clathrin-mediated endocytosis in isolated cells and

developing tissues , COMERT KURAL, The Ohio State University Clathrin-coated assemblies bear the largest fraction of the endocytic load from
the plasma membrane of eukaryotic cells. However, dynamics of clathrin-mediated endocytosis (CME) have not been established within tissues of multicellular
organisms due to experimental and analytical bottlenecks in determining the lifespan of clathrin-coated structures. We found that clathrin coat growth rates
obtained from fluorescence microscopy acquisitions can be utilized as reporters of CME dynamics. Growth rates can be assembled within time windows shorter
than the average clathrin coat lifetime and, thereby, allow probing the changes in CME dynamics in real time. Furthermore, this novel approach is applicable
to tissues as it is not prone to particle detection and tracking errors, which result in underestimation of the clathrin coat lifetimes. Exploiting these advantages,
we detected spatial and temporal changes in CME dynamics within Drosophila amnioserosa tissues at different stages of embryo development. We also found
that increased membrane tension impedes CME through inhibition of formation and dissolution of clathrin-coated structures. Therefore, the parameters defining
clathrin coat dynamics (i.e., lifetime, formation density and growth rates) can be utilized to monitor the spatiotemporal gradients of the plasma membrane
tension during cell migration and spreading.
8:36AM E4.00002 Correlated Fluorescence-Atomic Force Microscopy Studies of the Clathrin

Mediated Endocytosis in SKMEL Cells1 , STEVE SMITH, AMY HOR, ANH LUU, LIN KANG, South Dakota School of Mines
and Technology, BRANDON SCOTT, ELIZABETH BAILEY, ADAM HOPPE, South Dakota State University Clathrin-mediated endocytosis is one of
the central pathways for cargo transport into cells, and plays a major role in the maintenance of cellular functions, such as intercellular signaling, nutrient
intake, and turnover of plasma membrane in cells. The clathrin-mediated endocytosis process involves invagination and formation of clathrin-coated vesicles.
However, the biophysical mechanisms of vesicle formation are still debated. We investigate clathrin vesicle formation mechanisms through the utilization of
tapping-mode atomic force microscopy for high resolution topographical imaging in neutral buffer solution of unroofed cells exposing the inner membrane,
combined with fluorescence imaging to definitively label intracellular constituents with specific fluorescent fusion proteins (actin filaments labeled with green
phalloidin-antibody and clathrin coated vesicles with the fusion protein Tq2) in SKMEL (Human Melanoma) cells. Results from our work are compared against
dynamical polarized total internal fluorescence (TIRF), super-resolution photo-activated localization microscopy (PALM) and transmission electron microscopy
(TEM) to draw conclusions regarding the prominent model of vesicle formation in clathrin-mediated endocytosis.
1 Funding provided by NSF MPS/DMR/BMAT award # 1206908
8:48AM E4.00003 High-Throughput Light Sheet Microscopy for the Automated Live Imaging
of Larval Zebrafish1 , RYAN BAKER, SAVANNAH LOGAN, CHRISTOPHER DUDLEY, RAGHUVEER PARTHASARATHY, Department of Physics,
University of Oregon The zebrafish is a model organism with a variety of useful properties; it is small and optically transparent, it reproduces quickly, it is a
vertebrate, and there are a large variety of transgenic animals available. Because of these properties, the zebrafish is well suited to study using a variety of optical
technologies including light sheet fluorescence microscopy (LSFM), which provides high-resolution three-dimensional imaging over large fields of view. Research
progress, however, is often not limited by optical techniques but instead by the number of samples one can examine over the course of an experiment, which in
the case of light sheet imaging has so far been severely limited. Here we present an integrated fluidic circuit and microscope which provides rapid, automated
imaging of zebrafish using several imaging modes, including LSFM, Hyperspectral Imaging, and Differential Interference Contrast Microscopy. Using this system,
we show that we can increase our imaging throughput by a factor of 10 compared to previous techniques. We also show preliminary results visualizing zebrafish
immune response, which is sensitive to gut microbiota composition, and which shows a strong variability between individuals that highlights the utility of high
throughput imaging.
1 National Science Foundation, award no. DBI-1427957
9:00AM E4.00004 Analysis of T lymphocyte activation measured by Super-Resolution Mi-

croscopy , LEONARD CAMPANELLO, University of Maryland at College Park, MARIA TRAVER, Uniformed Services University of the Health Sciences,
HARI SCHROFF, National Institute of Biomedical Imaging and Bioengineering, BRIAN SCHAEFER, Uniformed Services University of the Health Sciences,
WOLFGANG LOSERT, University of Maryland at College Park Tight regulatory control of the activation signal in T lymphocytes is necessary to prevent the
immune response from getting too large or persisting too long. Utilizing cutting-edge super-resolution imaging technologies in combination with quantitative
image analysis, we explore one aspect of this regulation in activated cells: the dynamics of the protein MALT1. Our goal is to analyze how the motion of MALT1
within the cell affects the transduction and regulation of the activation signal. A focus of our analysis is to measure anisotropies in the spatial organization of
MALT1 and the shape of the related larger scale protein complex that it is a part of, the POLKADOTS Signalosome.
9:12AM E4.00005 Optical Ptychographic Microscope for Quantitative Bio-Mechanical
Imaging1 , NICHOLAS ANTHONY, GUIDO CADENAZZI, KEITH NUGENT, BRIAN ABBEY, ARC CoE Advanced Molecular Imaging, La Trobe Univ
The role that mechanical forces play in biological processes such as cell movement and death is becoming of significant interest to further develop our
understanding of the inner workings of cells. The most common method used to obtain stress information is photoelasticity which maps a samples birefringence,
or its direction dependent refractive indices, using polarized light. However this method only provides qualitative data and for stress information to be useful
quantitative data is required.
Ptychography is a method for quantitatively determining the phase of a samples complex transmission function. The technique relies upon the collection of
multiple overlapping coherent diffraction patterns from laterally displaced points on the sample. The overlap of measurement points provides complementary
information that significantly aids in the reconstruction of the complex wavefield exiting the sample and allows for quantitative imaging of weakly interacting
specimens2 .
Here we describe recent advances at La Trobe University Melbourne on achieving quantitative birefringence mapping using polarized light ptychography with
applications in cell mechanics3 ..
1 AustralianSynchrotron, ARC Centre of Excellence for Advanced Molecular Imaging

2 T. Godden et al., Opt. Ex. 2014
3 N. Anthony et al., Nat. Sci. Rep. 2016
9:24AM E4.00006 Exploring Membrane Dynamics during Electric Pulse Exposure with Second
Harmonic Generation , ERICK MOEN, Univ of Southern California, BENNETT IBEY, HOPE BEIER, Air Force Research Lab, ANDREA ARMANI,
Univ of Southern California Optical second harmonic generation (SHG) is a powerful tool for investigating the nanostructure of symmetry-breaking materials
and interfacial layers. Recently, we developed an imaging technique based on SHG for quantifying and localizing nanoporation in the plasma membrane of
living cells. Nanosecond pulsed electric fields (nsPEF) were used to controllably disrupt the membrane, and the observed changes were validated against an
extensible cell circuit model. In this talk, I will discuss the development of this method and its application to various cell types and stimuli, with a specific
focus on bipolar (BP) nsPEF. BP nsPEF hold special interest as a cellular insult because they allow for a unique exposition of transmembrane potential and
membrane charging/relaxation. Using this approach, we examine the structural response of the membrane as the temporal spacing between pulse phases was
varied over several orders of magnitude and compare these results to the response when the cell is exposed to a monopolar (MP) nsPEF. Disagreement of the
experimental results with the model demonstrates that biological processes may play a larger role than previously thought. These findings could lead to a greater
understanding of the fundamental processes essential to all electroporation.
9:36AM E4.00007 The 2-Body Cytoskeleton Problem: Studying Cell-Cell Fusion Mechanics in
Osteoclasts with Multiscale Imaging1 , JESSE SILVERBERG, Wyss Institute, Harvard University, PEI YING NG, ROLAND BARON,
Harvard School of Dental Medicine, PENG YIN, Wyss Institute, Harvard University Most research on in vivo cytoskeletal mechanics focuses on what happens
in a single cell context. This foundational work has opened up new avenues to study higher-order problems, such as what happens when cells physically interact.
For example, osteoclasts, one of the cell types responsible for maintaining healthy skeletal structure, are formed when 10 or more mononuclear cells fuse
into a multinuclear behemoth. But how does the cytoskeleton of two or more cells fuse? And what is the role of mechanics in understanding the resulting
cytoskeletal organization? In this work, we use the multiscale multiplexed Molecular Atlas Platform to image and study the cytoskeletal mechanics of cell-cell
fusion. Our work documents the processes involved and uses observed structures to infer mechanical events during these interactions. Broadly this work takes
a technology-driven approach to perform fundamental exploratory work, and uses current state-of-the-art cytoskeletal mechanical modeling to interpret our
observations.
1 National Cancer Institute of the National Institutes of Health under award number F32CA204038
9:48AM E4.00008 Forward convolution approach to reconstructing 3D bacterial cell shape

reveals MreB localizes based on geometric cues , BENJAMIN BRATTON, RANDY MORGENSTEIN, ZEMER GITAI, JOSHUA
SHAEVITZ, Princeton Univ Over the past few years we have developed an image-processing framework that allows us to extract precise 3D shapes of
bacterial cells from fluorescence microscopy data. This approach, using active meshes, minimizes the difference between an observed Z-stack and model shapes
that have been convolved with the experimental point spread function. From these xyz coordinates, we calculate geometric parameters such as local curvatures,
surface areas, and the relative enrichment of fluorescent signals. This method generates reconstructions for a variety of bacterial sizes and shapes including
rods, vibriods and spiral bacteria. As one example case for a particular fluorescent signal, we have been studying the localization of the bacterial actin homolog,
MreB. Along with our previous work on the cell shape role of MreB polymers [Ouzounov et al., BiophysJ 2016] and MreB rotation [Morgenstein et al., PNAS
2015], here we show in straight and curved rod bacteria that MreB localizes based on local Gaussian curvature. This curvature localizing mechanism helps
ensure rod-like growth of the cell and helps prevent branching. Gaussian curvature is the product of the two principal curvatures, something which can only be
measured using a fully three dimensional notion of cell shape. Using MreB point mutants that have altered curvature sensitivities, we are testing the hypothesis
that cells straighten deformations by patterning growth at the proper geometry.
10:00AM E4.00009 Subcellular Nanoparticle Distribution from Light Transmission Spec-

troscopy , ALISON DEATSCH, NAN SUN, JEFFREY JOHNSON, SHARON STACK, CAROL TANNER, STEVEN RUGGIERO, University of Notre
Dame We have measured the particle-size distribution (PSD) of subcellular structures in plant and animal cells. We have employed a new technique
developed by our group, Light Transmission Spectroscopycombined with cell fractionationto accurately measure PSDs over a wide size range: from 10
nm to 3000nm, which includes objects from the size of individual proteins to organelles. To date our experiments have included cultured human oral cells and
spinach cells. These results show a power-law dependence of particle density with particle diameter, implying a universality of the packing distribution. We
discuss modeling the cell as a self-similar (fractal) body comprised of spheres on all size scales. This goal of this work is to obtain a better understanding of the
fundamental nature of particle packing within cells in order to enrich our knowledge of the structure, function, and interactions of sub-cellular nanostructures
across cell types.
10:12AM E4.00010 How to measure separations and angles between intra-molecular fluorescent
markers1 , HENRIK FLYVBJERG, KIM I. MORTENSEN, Tech Univ of Denmark, JONGMIN SUNG2 , Dept of Biochem and Dept of Phys, Stanford
University, JAMES A. SPUDICH, Dept of Biochem, Stanford University School of Medicine We demonstrate a novel, yet simple tool for the study of
structure and function of biomolecules by extending two-colour co-localization microscopy to fluorescent molecules with fixed orientations and in intra-molecular
proximity. From each color-separated microscope image in a time-lapse movie and using only simple means, we simultaneously determine both the relative
(x,y)-separation of the fluorophores and their individual orientations in space with accuracy and precision. The positions and orientations of two domains of the
same molecule are thus time-resolved. Using short double-stranded DNA molecules internally labelled with two fixed fluorophores, we demonstrate the accuracy
and precision of our method using the known structure of double-stranded DNA as a benchmark, resolve 10-base-pair differences in fluorophore separations, and
determine the unique 3D orientation of each DNA molecule, thereby establishing short, double-labelled DNA molecules as probes of 3D orientation of anything
to which one can attach them firmly.
1 This work was supported by a Lundbeck fellowship to K.I.M; a Stanford Bio-X fellowship to J.S. and grants from the NIH (GM33289) to J.A.S. and
the Human Frontier Science Program (GP0054/2009-C) to J.A.S. and H.F.
2 Current affiliation: Dept of Biophys, UCSF
10:24AM E4.00011 Probing 4D chromatin dynamics in live cells , YOON JUNG, Massachusetts Inst of Tech-MIT,
KUAN-CHUNG SU, IAIN CHEESEMAN, Whitehead Institute for Biomedical Research, NIKTA FAKHRI, Massachusetts Inst of Tech-MIT The cell nucleus
is a structurally complex architecture whose spatial organization and dynamics play a major role in gene regulation. Here, we introduce a new experimental
technique combined with data analysis algorithms to generate live single cell 4D (space-time) chromatin dynamic maps. The technique builds upon the unique
near-infrared photoluminescence properties of single-walled carbon nanotubes (SWNTs). We develop a biochemical platform to introduce the SWNTs into the
nucleus of HeLa cells and covalently attach them to specific loci. We track the position of individual SWNTs in the nucleus with high temporal and spatial
resolution to create dynamic correlation maps of interactions between different loci and uncover patterns of individual and collective motions and organization.
10:36AM E4.00012 NaGdF4 :Nd3+ /Yb3+ Nanoparticles as Multimodal Imaging Agents , FRANCISCO
PEDRAZA, CHRIS RIGHTSELL, GA KUMAR, JASON GIULIANI, CAR MONTON, DHIRAJ SARDAR, Univ of Texas, San Antonio Medical imaging is
a fundamental tool used for the diagnosis of numerous ailments. Each imaging modality has unique advantages; however, they possess intrinsic limitations.
Some of which include low spatial resolution, sensitivity, penetration depth, and radiation damage. To circumvent this problem, the combination of imaging
modalities, or multimodal imaging, has been proposed, such as Near Infrared Fluorescence imaging (NIRF) and Magnetic Resonance Imaging (MRI). Combining
individual advantages, specificity and selectivity of NIRF with the deep penetration and high spatial resolution of MRI, it is possible to circumvent their
shortcomings for a more robust imaging technique. In addition, both imaging modalities are very safe and minimally invasive. Fluorescent nanoparticles, such
as NaGdF4:Nd3+/Yb3+, are excellent candidates for NIRF/MRI multimodal imaging. The dopants, Nd and Yb, absorb and emit within the biological window;
where near infrared light is less attenuated by soft tissue. This results in less tissue damage and deeper tissue penetration making it a viable candidate in
biological imaging. In addition, the inclusion of Gd results in paramagnetic properties, allowing their use as contrast agents in multimodal imaging. The
work presented will include crystallographic results, as well as full optical and magnetic characterization to determine the nanoparticles viability in multimodal
imaging.
10:48AM E4.00013 Nanoplasmonic Upconverting Nanoparticles as Orientation Sensors for

Single Particle Microscopy. , SHUANG FANG LIM, Department of Physics, North Carolina State University We show that the anisotropic
disk shape of nanoplasmonic upconverting nanoparticles (NP-UCNPs) create changes in fluorescence intensity in the event of rotational motion. We determine
the orientation by a three-fold change in fluorescence intensity, and further show a strong dependence of the luminescence intensity on the particle orientation
and polarization of the excitation light. The luminescence intensity shows a three fold difference between flat and on edge orientation. The intensity also varies
sinusoidally with the polarization of the incident light, with the ratio, Imax /Imin of up to 2.02. Both the orientation dependence and Imax /Imin is dependent on
the presence of the gold shell on the UCNP. This orientation dependence of the fluorescence will enable the detection of the rotational motion of biomolecules
coupled to the nanoparticle. Finally, we demonstrate tracking of the real-time rotational motion of a single NP-UCNP in a microfluidic channel..

Session E5 DBIO DPOLY: Physics at Bio-Nano Interface I 264 - Binquan Luan, IBM T. J. Watson Research
Center
8:00AM E5.00001 Bioelectronic Sensors and Devices , MARK REED, Yale University Nanoscale electronic devices
have recently enabled the ability to controllably probe biological systems, from the molecular to the cellular level, opening up new applications and understanding
of biological function and response. This talk reviews some of the advances in the field, ranging from diagnostic and therapeutic applications, to cellular
manipulation and response, to the emulation of biological response. In diagnostics, integrated nanodevice biosensors compatible with CMOS technology have
achieved unprecedented sensitivity, enabling a wide range of label-free biochemical and macromolecule sensing applications down to femtomolar concentrations.
These systems have demonstrated integrated assays of biomarkers at clinically important concentrations for both diagnostics and as a quantitative tool for drug
design and discovery. Cellular level response can also be observed, including immune response function and dynamics. Finally, the field is beginning to create
devices that emulate function, and the demonstration of a solid state artificial ion channel will be discussed.
8:36AM E5.00002 Transport of Proteins through Nanopores , BINQUAN LUAN, IBM T J Watson Research
In biological cells, a malfunctioned protein (such as misfolded or damaged) is degraded by a protease in which an unfoldase actively drags the protein into
a nanopore-like structure and then a peptidase cuts the linearized protein into small fragments (i.e. a recycling process). Mimicking this biological process,
many experimental studies have focused on the transport of proteins through a biological protein pore or a synthetic solid-state nanopore. Potentially, the
nanopore-based sensors can provide a platform for interrogating proteins that might be disease-related or be targeted by a new drug molecule. The single-profile
of a protein chain inside an extremely small nanopore might even permit the sequencing of the protein. Here, through all-atom molecular dynamics simulations,
I will show various types of protein transport through a nanopore and reveal the nanoscale mechanics/energetics that plays an important role governing the
protein transport.
8:48AM E5.00003 Amphiphilic gold nanoparticles as modulators of lipid membrane fusion1 ,
MUKARRAM TAHIR, ALFREDO ALEXANDER-KATZ, Massachusetts Inst of Tech-MIT The fusion of lipid membranes is central to biological functions
like inter-cellular transport and signaling and is coordinated by proteins of the soluble N-ethylmaleimide-sensitive factor attachment protein receptors (SNAREs)
superfamily. We utilize molecular dynamics simulations to demonstrate that gold nanoparticles functionalized with a mixed-monolayer of hydrophobic and
hydrophilic alkanethiol ligands can act as synthetic analogues of these fusion proteins and mediate lipid membrane fusion by catalyzing the formation of a
toroidal stalk between adjacent membranes and enabling the formation of a fusion pore upon influx of Ca2+ into the exterior solvent. The fusion pathway
enabled by these synthetic nanostructures is analogous to the regulated fast fusion pathway observed during synaptic vesicle fusion; it therefore provides novel
physical insights into this important biological process while also being relevant in a number of single-cell therapeutic applications.
1 Computational resources from NSF XSEDE contract TG-DMR130042. Financial support from DOE CSGF fellowship DE-FG02-97ER25308.
9:00AM E5.00004 First step in developing SWNT nano-sensor for C17.2 neural stem cells. ,
TETYANA IGNATOVA, Lehigh University, MASSOOMA PIRBHAI, Susquehanna University, SWETHA CHANDRASEKAR, SLAVA V. ROTKIN, SABRINA
JEDLICKA, Lehigh University Nanomaterials are widely used for biomedical applications and diagnostics, including as drug and gene delivery agents, imaging
objects, and biosensors. As single-wall carbon nanotubes (SWNTs) possess a size similar to intracellular components, including fibrillar proteins and some
organelles, the potential for use in a wide variety of intracellular applications is significant. However, implementation of an SWNT based nano-sensor is difficult
due to lack of understanding of SWNT-cell interaction on both the cellular and molecular level. In this study, C17.2 neural stem cells have been tested after
uptake of SWNTs wrapped with ssDNA over a wide variety of time periods, allowing for broad localization of SWNTs inside of the cells over long time periods.
The localization data is being used to develop a predictive model of how, upon uptake of SWNT, the cytoskeleton and other cellular structures of the adherent
cells is perturbed.
9:12AM E5.00005 Self-Assembly of Protein Nanostructures to Enhance Biosensor Sensitivity1

, BRADLEY OLSEN, XUEHUI DONG, ALLIE OBERMEYER, MIT The Langmuir adsorption isotherm predicts that the number of bound species on a surface
at a given concentration will be directly proportional to the number of binding sites on the surface. Therefore, the number of binding events in a biosensor may
be increased at a given analyte concentration if the surface density of binding domains is increased. Here, we demonstrate the formation of block copolymers
where one block is a human IgG antibody or a nanobody and self-assemble these molecules into nanostructured films with a high density of binding sites. The
type of nanostructure formed and the rate of transport through the protein-polymer layers are explored as a function of coil fraction of the protein-polymer
conjugate block copolymers, showing optima for transport and assembly that depend upon the identity of the protein. For small enough analytes, binding to
the antibodies and nanobodies is linear with film thickness, indicating that the entire film is accessible. Consistent with the enhanced number of binding sites
and the prediction of the Langmuir isotherm, the films improve sensitivity by several orders of magnitude relative to chemisorbed protein layers used in current
sensor designs. Current research is integrating this new material technology into prototype sensors.
1 Work supported by the Air Force Office of Scientific Reesearch (AFOSR).
9:24AM E5.00006 Structure of water and ice next to graphene , SARANSHU SINGLA, The University of Akron,
EMMANUEL ANIM-DANSO, Solvay Speciality Polymers, GA, AHMAD ISLAM, YEN NGO, STEVE KIM, RAJESH NAIK, Air Force Research Lab, Ohio, ALI
DHINOJWALA, The University of Akron, THE UNIVERSITY OF AKRON COLLABORATION, AIR FORCE RESEARCH LAB, OHIO COLLABORATION
Graphene, due to its excellent electrical, mechanical and optical properties, has become a material of increasing interest in many applications, where it comes in
contact with water, ions, polymers and biomolecules. The knowledge of the molecular level interactions of graphene with these molecules is the key to optimizing
performance; for example, the band gap of graphene can be tuned by means of water adsorption. However, lack of surface sensitive experimental techniques
has led to limited understanding of molecular level interactions. Here, we report a study of the graphene-water interface using surface sensitive sum frequency
generation (SFG) spectroscopy. The strong interactions between graphene and water lead to enhanced ordering of water molecules at the graphene-water
interface. We also use the graphene-water system as a model to understand the heterogeneous ice nucleation on soot particles in the atmosphere. Future work
will focus on extending this study to more complex systems including graphene and biopolymers.
9:36AM E5.00007 Thickness-dependent dielectric breakdown and nanopore creation on sub-

10-nm-thick SiN membranes in KCl aqueous solution , ITARU YANAGI, KOJI FUJISAKI, HIROTAKA HAMAMURA,
KENICHI TAKEDA, Hitachi,Ltd. Recently, dielectric breakdown of solid-state membranes in solution has come to be known as a powerful method for
fabricating nanopore sensors. This method has enabled stable fabrication of nanopores down to sub-2 nm in diameter, which can be used to detect the sizes and
structures of small molecules. Until now, the behavior of dielectric breakdown for nanopore creation in SiN membranes with thicknesses of less than 10 nm has not
been studied, while thinner nanopore membranes are preferable for nanopore sensors in terms of spatial resolution. In the present study, the thickness dependence
of the dielectric breakdown of sub-10-nm-thick SiN membranes in solution was investigated using a method developed herein called gradually increased voltage
pulse injection. The increment in leakage current through the membrane at the breakdown was found to become smaller with a decrease in the thickness of the
membrane, which resulted in the creation of smaller nanopores. In addition, the electric field for dielectric breakdown drastically decreased when the thickness
of the membrane was less than 5 nm. These breakdown behaviors are quite similar to those observed in gate insulators of metal-oxide-semiconductor (MOS)
devices.
9:48AM E5.00008 Confronting with single-molecule and FCS measurements mobility within
membranes taken from red blood cells , HYUN-SOOK JANG1 , STEVE GRANICK, Institute for Basic Science, Center for Soft and
Living Matter This talk will show aspects of complex, anomalous diffusion of phospholipids within membranes extracted from red blood cells (RBC). Isolated
after osmotic bursting, we have formed supported bilayers of these extracted membranes on colloidal and flat surfaces while retaining a high fraction of the
native protein content. The nature of these supported bilayers appears to be surprisingly faithful to the native RBC state. This study may shed light on the
function of support membranes for membrane-based sensors when they respond to external stimuli such as ions and ATP.
1 Bld 103, Room 317E, Unist-gil 50, Eonyang-eub, Ulju-gun, Ulsan, South Korea
10:00AM E5.00009 Fabrication of unique 3D microparticles in non-rectangular microchannels

with flow lithography , SUNG MIN NAM, KAIST , KIBEOM KIM, WOOK PARK, Kyunghee University, WONHEE LEE, KAIST Invention of
flow lithography has offered a simple yet effective method of fabricating micro-particles. However particles produced with conventional techniques were largely
limited to 2-dimensional shapes projected to form a column. We proposed inexpensive and simple soft-lithography techniques to fabricate micro-channels with
various cross-sectional shapes. The non-rectangular channels are then used to fabricate micro-particles using flow lithography resulting in interesting 3D shapes
such as tetrahedrals or half-pyramids. In addition, a microfluidic device capable of fabricating multi-layered micro-particles was developed. On-chip PDMS valves
are used to trap and position the particle at the precise location in microchannel with varying cross-section. Multilayer particles are generated by sequential
monomer exchange and polymerization along the channel. While conventional multi-layered particles made with droplet generators require their layer materials
be dissolved in immiscible fluids, the new method allows diverse choice of materials, not limited to their diffusibility. The multilayer 3D particles can be applied
in areas such as drug delivery and tissue engineering.
10:12AM E5.00010 Impedimetric Zika and Dengue Biosensor based on Functionalized
Graphene Oxide Wrapped Silica Particles , SEON-AH JIN, ERNESTO E. MARINERO, LIA A. STANCIU STANCIU, School of
Materials Engineering, Purdue University, USA, SHISHIR POUDYAL, RICHARD J. KUHN, Department of Biological Sciences, Purdue University, USA A
composite of 3-Aminopropyltriethoxysilane (APTES) functionalized graphene oxide (APTES-GO) wrapped on SiO2 particles (SiO2@APTES-GO) was prepared
via self-assembly. Transmission electron microscopy (TEM) and ATR-Fourier Transform Infrared spectroscopy (ATR-FTIR) confirmed wrapping of the SiO2
particles by the APTES-GO sheets. An impedimetric biosensor was constructed and used to sensitively detect Zika and dengue DNA and RNA via primer
hybridization using different oligonucleotide sequences. The results demonstrate that the SiO2@APTES-GO electrode materials provide enhanced RNA detec-
tion sensitivity with selectivity and detection limit (1 femto-Molar), compared to both APTES-GO and APTES-SiO2. The three-dimensional structure, higher
contact area, electrical properties and the ability for rapid hybridization offered by the SiO2@APTES-GO resulted in a successful design of a Zika and dengue
biosensor with the lowest detection limit reported to date. We are in the process of developing a platform for multiple viral detection for point-of-care diagnostics
for arthropode borne viral infectious diseases.
10:24AM E5.00011 Electrophoretic ratcheting of spherical particles in a simple microfluidic

device: making particles move against the direction of the net electric field , HANYANG WANG, GARY
SLATER1 , Univ of Ottawa, HENDRICK HAAN 2 , UOIT We examine the electrophoresis of spherical particles in microfluidic devices made of alternating
wells and narrow channels a type of system previously used to separate DNA molecules. Using computer simulations, we first show why it should be possible
to separate particles having the same free-solution mobility using these systems in DC fields. Interestingly, in some of the systems we studied, the mobility
shows an inversion as the field intensity is increased: while small particles have higher mobilities at low fields, the situation is reversed at high fields with the
larger particles then moving faster. The resulting nonlinearity allows us to use asymmetric AC electric fields to build a ratchet in which particles have a net
size-dependent velocity in the presence of an unbiased (zero-mean) AC field. Exploiting the inversion mentioned above, we show how to build pulsed field
sequences that make particles move against the net field (an example of negative mobility). Finally, we demonstrate that it is possible to use these pulsed fields
to make particles of different sizes move in opposite directions even though their charge have the same sign. Potential uses of these idea are discussed.
1 Gary is my supervisor in my Master program

2 Hendrick was part of the Garys research group, this report shares many ideas with his work before.
10:36AM E5.00012 Shape Effect of Magnetic Nanoparticles on Hyperthermia Applications1 ,

JEOTIKANTA MOHAPATRA, F. ZENG, K. ELKINS, N. POUDYAL, K. GANDHA, J. PING LIU, Department of Physics, University of Texas at Arlington,
Arlington, TX 76019, USA Magnetic Fe3 O4 nanoparticles (NPs) are extensively studied for their applications in advanced technologies. Incorporation of
different transition metal ions and control of their sizes from nanometre to submicron scale are the keys for the magnetic property manipulation. We have
investigated an alternative approach to optimize the magnetic properties by tailoring the shape of the NPs based on the observation that anisotropy of the NPs
plays a crucial role in defining the magnetic characteristics. To synthesize monodisperse Fe3 O4 NPs we have modified the conventional thermal decomposition to
a solvent-less synthesis approach where long chain amine/acid acts as reducing and surface functionalizing agent. Various shapes like spheres, rods, octahedrons
and cubes are obtained through simple alteration in reaction conditions. Octahedral and cube shaped Fe3 O4 NPs exhibit bulk magnetization (92 emu/g) value
due to the reduced surface spin disorder. These anisotropic NPs serve better in hyperthermia applications compared to the conventional spherical NPs. The
cube and octahedron NPs show significantly higher SAR value, making them a potential candidate for hyperthermia treatment.
1 This work has been supported by the U.S. DoD/ARO under grant W911NF-1110507
10:48AM E5.00013 Characterization of Peptide/Surface Interactions for MoS2, Graphene, and

Silica. , ANDREW STROUD, Louisiana Tech University , PEDRO DEROSA, Louisiana Tech University, Grambling State University , RAJIV BERRY, GARY
LEUTY, AFRL Materials and Manufacturing Directorate, CHRIS MURATORE, University of Dayton Surface-binding peptides are increasingly being used
to functionalize inorganic interfaces for bio sensing and 3D-printed bio-engineered applications. In this study, classical molecular dynamics was used to identify
the structural characteristics of peptide sequences that selectively mediate the binding of graphene and molybdenum disulfide (MoS2) to glass. These three
surfaces were exposed to two peptide sequences in aqueous solution. The binding ability of the polypeptides, HSSYWYAFNNKT (P1) and HLLQPTQNPFRN
(HLL), toward each surface was compared by calculating binding enthalpies and tracking the positions of critical amino acid residues during the simulations
to determine which residues bonded to each surface. For graphene and MoS2, the strongest-binding residues contained aromatic rings. Notably, these amino
acids were found within the bulk water layer above the silica surface. Conversely, charged residues bound to silica did not show strong binding to MoS2 or
graphene. The relevance of this finding is that as the list of residues that are found to bind to silica is different from those that bind to MoS2 or graphene, such
polypeptides can simultaneously bind to both surfaces, acting as a mediator for the 3D printing of 2D materials on glass.

Session E6 DBIO GSOFT: Cell and Tissue Mechanics 265 - Vernita Gordon, University of Texas
8:00AM E6.00001 Finite-deformation mechanics of generalized cell vertex models , TRISTAN SHARP,
University of Pennsylvania, MATTHIAS MERKEL, LISA MANNING, Syracuse University, ANDREA LIU, University of Pennsylvania A class of models called
cell vertex models has been shown to capture aspects of the mechanics of confluent cell tissues (tissues in which constituent cells occupy essentially all of the
volume). We investigate the mechanics of a cell vertex model beyond the regime of linear response, in 2D and 3D. In such tissues, we assume an energy cost
for cell deformations that arises when cells are locally compressed together. We introduce a generalization of a cell vertex model to include key effects of the
extracellular matrix (ECM) in non-confluent biological tissues. Because the ECM can prevent rearrangements in which cells change neighbors, we also introduce
an energy penalty to suppress rearrangements. We describe the consequences of these added interactions on the rigidity transition and nonlinear mechanics.
8:12AM E6.00002 A theoretical and computational framework for mechanics of the cortex1 ,
ALEJANDRO TORRES-SNCHEZ, MARINO ARROYO, Univ Politecnica de Catalunya The cell cortex is a thin network of actin filaments lying beneath
the cell surface of animal cells. Myosin motors exert contractile forces in this network leading to active stresses, which play a key role in processes such as
cytokinesis or cell migration. Thus, understanding the mechanics of the cortex is fundamental to understand the mechanics of animal cells. Due to the dynamic
remodeling of the actin network, the cortex behaves as a viscoelastic fluid. Furthermore, due to the difference between its thickness (tens of nanometers) and its
dimensions (tens of microns), the cortex can be regarded a surface. Thus, we can model the cortex as a viscoelastic fluid, confined to a surface, that generates
active stresses. Interestingly, geometric confinement results in the coupling between shape generation and material flows. In this work we present a theoretical
framework to model the mechanics of the cortex that couples elasticity, hydrodynamics and force generation. We complement our theoretical description with
a computational setting to simulate the resulting non-linear equations. We use this methodology to understand different processes such as asymmetric cell
division or experimental probing of the rheology of the cortex
1 We acknowledge the support of the Europen Research Council through grant ERC CoG-681434
8:24AM E6.00003 ECM remodeling and its plasticity , JINGCHEN FENG, center for theoretical biological physics, Rice
university, Houston, TX 77005, CHRISTOPHER A. R JONES, MATTHEW CIBULA, Department of Physics, Oregon State University, Corvallis, OR 97331,
XIAOMING MAO, Department of Physics, University of Michigan, Ann Arbor MI 48109-1040, LEONARD M. SANDER, Physics & Complex Systems, University
of Michigan, Ann Arbor MI 48109-1040, HERBERT LEVINE, center for theoretical biological physics, Rice university, Houston, TX 77005, BO SUN, Department
of Physics, Oregon State University, Corvallis, OR 97331 The mechanical interactions between cells and Extracellular Matrix (ECM) are of great importance
in many cellular processes. These interactions are reciprocal, i.e. contracting cells pull and reorganize the surrounding matrix, while the remodeled matrix feeds
back to regulate cell activities. Recent experiments show in collagen gels with densely distributed cells, aligned fiber bundles are formed in the direction between
neighboring cells. Fibers flow into the center region between contracting cell pairs in this process, which causes the concentration of fibers in the fiber bundles to
become significantly enhanced. Using an extended lattice-based model, we show that viscoelasticity plays an essential role in ECM remodeling and contributes
to the enhanced concentration in fiber bundles. We further characterize ECM plasticity within our model and verify our results with rheometer experiments.
8:36AM E6.00004 Mitochondrial fluctuations as a measure of active biomechanical properties

of mammalian cells1 , WENLONG XU, ELAHEH ALIZADEH, JORDAN CASTLE, ASHOK PRASAD, Colorado State Univ A single-cell assay
of mechanical properties would give significant insights into cellular processes. Force spectrum microscopy is one such technique, which involves both active
and passive particle tracking microrheology on the same cells. Since active microrheology requires expensive instruments, it is of great interest to develop
simpler alternatives. Here we study an alternative using endogenous mitochondrial fluctuations, rather than fluorescent beads, in particle tracking microrheology.
Mitochondria of the C3H-10T1/2 cell line are labeled and tracked using confocal microscopy, their mean square displacement (MSD) measured, and mechanical
parameters calculated. Active fluctuations are distinguished from passive fluctuations by treatment with ATP synthesis inhibitors. We find that the MSD of
mitochondria resembles that of particles in viscoelastic media. However, comparisons of MSD between controls and cells disrupted in the actin or microtubule
network showed surprisingly small effects, while ATP-depleted cells showed significantly decreased MSD, and characteristics of thermally driven fluctuations.
Both active and ATP-depleted parameters showed heterogeneity among cells and between cell lines. This method is potentially very useful due to its simplicity.
1 We gratefully acknowledge support from NSF CAREER grant PHY-1151454 awarded to Ashok Prasad.
8:48AM E6.00005 Force fluctuations of non-adherent cells: effects of osmotic pressure and
motor inhibition1 , SAMANEH REZVANI, CHRISTOPH F. SCHMIDT, 3rd institute of Physics- Biophysics, Georg August University of Goettingen,
Germany, TODD M. SQUIRES, Department of Chemical Engineering, UCSB, USA Cells sense their micro-environment through biochemical and mechanical
interactions. They can respond to stimuli by undergoing shape- and possibly volume changes. Key components in determining the mechanical response of a
cell are the viscoelastic properties of the actomyosin cortex, effective surface tension, and the osmotic pressure. We use custom-designed microfluidic chambers
with integrated hydrogel micro windows to be able to rapidly change solution conditions for cells without active mixing, stirring or diluting of fluid. We use
biochemical inhibitors and different osmolytes and investigate the time-dependent response of individual cells. Using a dual optical trap makes it possible to
probe viscoelasticity of suspended cells by active and passive microrheology to quantify the response to the various stimuli.
1 SFB 937, Germany
9:00AM E6.00006 Mechanical response and buckling of a polymer simulation model of the cell
nucleus , EDWARD BANIGAN, Physics & Astronomy, Northwestern University, ANDREW STEPHENS, Molecular Biosciences, Northwestern University,
JOHN MARKO, Physics & Astronomy, Northwestern University The cell nucleus must robustly resist extra- and intracellular forces to maintain genome
architecture. Micromanipulation experiments measuring nuclear mechanical response reveal that the nucleus has two force response regimes: a linear short-
extension response due to the chromatin interior and a stiffer long-extension response from lamin A, comprising the intermediate filament protein shell. To
explain these results, we developed a quantitative simulation model with realistic parameters for chromatin and the lamina. Our model predicts that crosslinking
between chromatin and the lamina is essential for responding to small strains and that changes to the interior topological organization can alter the mechanical
response of the whole nucleus. Thus, chromatin polymer elasticity, not osmotic pressure, is the dominant regulator of this force response. Our model reveals a
novel buckling transition for polymer shells: as force increases, the shell buckles transverse to the applied force. This transition, which arises from topological
constrains in the lamina, can be mitigated by tuning the properties of the chromatin interior. Thus, we find that the genome is a resistive mechanical element
that can be tuned by its organization and connectivity to the lamina.
9:12AM E6.00007 Disentangle Viscoelasticity on Primary Plant Cell Walls1 , JACOB SEIFERT, Ox-
ford Univ-USE 4643, IAN MOORE, University of Oxford, Department of Plant Sciences, SONIA CONTERA, University of Oxford, Department of Physics,
BIOMECHANICS OF PLANTS COLLABORATION The mechanics of plant growth, the ultimate result of plant development, is primarily determined by
the mechanical properties of the primary cell wall (CW). This CW is an intricate composite material made from a compliant matrix and a fiber network.
The mechanics of cells can be measured elastically and viscoelastically by quasi-static and dynamic, such as contact-resonance and multi-frequency, atomic
force microscopy (AFM) techniques. While the quasi-static measurements already found application on living plant tissues, viscoelastic measurements give the
dynamic component which is important for growth. They have been, however, only applied to isolated animal and bacterial cells using the Kelvin-Voigt model,
so far. Here, we applied dynamic AFM methods to measure the viscoelastic properties on living plant tissues and extended the model to the linear standard
solid model, which is more appropriate for polymeric materials, and gives quantitative information about the viscoelastic response time. Furthermore, we show
that an alteration of the plant cell wall material composition and organization by chemical treatment can be mapped using dynamic AFM methods to spatially
display a change of the material and disentangle results previously found from quasi-static measurements.
1 This project is fundend by the Leverhulme Trust
9:24AM E6.00008 Physical limits to biomechanical sensing in disordered fiber networks , FARZAN
BEROZ, Princeton Univ, LOUISE JAWERTH, STEFAN MNSTER, MPI PKS Dresden, DAVID WEITZ, Harvard, CHASE BROEDERSZ, Ludwig-Maximillians
University Munich, NED WINGREEN, Princeton Cells actively probe and respond to the stiffness of their surroundings. Since mechanosensory cells in
connective tissue are surrounded by a disordered network of biopolymers, their mechanical environment can be extremely heterogeneous. Here, we investigate
how this heterogeneity impacts mechanosensing by modeling the cell as an idealized local stiffness sensor inside a disordered fiber network. For all types of
networks we study, including experimentally-imaged collagen and fibrin architectures, we find that measurements applied at different points yield a strikingly
broad range of local stiffnesses, spanning roughly two decades. We verify via simulations and scaling arguments that this broad range of local stiffnesses is a
generic property of disordered fiber networks. Finally, we show that to obtain optimal, reliable estimates of global tissue stiffness, a cell must adjust its size,
shape, and position to integrate multiple stiffness measurements over extended regions of space.
9:36AM E6.00009 Emergent versus Individual-based Chemotaxis in Cell Clusters , JULIEN
VARENNES, SEAN FANCHER, HYE-RAN MOON, BUMSOO HAN, ANDREW MUGLER, Purdue Univ Sensing and migration occur in development,
morphogenesis, cancer metastasis, and countless other multicellular processes. Although collective cell sensing and migration have been studied in the context
of many different biological systems, universal limits to the precision of the different collective migratory mechanisms observed have yet to be quantified. Here
we develop and compare two model forms of collective sensing and migration: one in which cells individually choose their polarization direction (individual-based
chemotaxis), and the other in which collective migration emerges from intercellular interactions within the cluster (emergent chemotaxis). The limits to the
migratory precision of these two classes of collective migration are presented. We show how the chemotactic index (CI) and chemotactic ratio (CR) are simple
functions of migratory precision giving us predictive power on how CI and CR depend on system parameters such as chemical concentration, gradient, and cell
cluster size. Ongoing cell migration experiments to test these predictions are discussed.
9:48AM E6.00010 Physical mechanisms of collective expansion in confluent tissues in an Active

Vertex Model1 , MICHAEL CZAJKOWSKI, Syracuse University, DAPENG BI, Northeastern University, XINGBO YANG, Northwestern University,
MATTHIAS MERKEL, M. LISA MANNING, M. CRISTINA MARCHETTI, Syracuse University Living tissues form many novel patterns due to the active
forces exerted by the constituent cells. How these forces combine with proliferation (changing number density) and boundary conditions to control the resultant
patterns is an interesting open question. This question arises naturally for in vitro wound healing experiments, where an initially confined monolayer is allowed to
expand freely. As the cells interact, proliferate and advance laterally, a characteristic pattern of traction stresses is formed on the substrate. We have developed
an Active Vertex Model to make predictions about active confluent tissues with free boundaries. The model incorporates active forces, flocking interactions,
and simple rules for cell division within the vertex model geometry. It also exhibits a fluid-solid transition, with qualitatively distinct stress profiles in the solid
and in the liquid. Furthermore, under the assumption that cells proliferate more when stretched, we find that polar alignment interactions strongly enhance
cell proliferation. Our model suggests that wound healing assays may provide a useful rheological tool for tissues, as well as a novel system for studying the
connection between proliferation and flocking.
1 We acknowledge support from NSF-DGE-1068780 and The Simons Foundation for the Investigator Award in MMLS as well as the Targeted Grant in
the Mathematical Modeling of Living Systems Number: 342354.
10:00AM E6.00011 Overcrowding drives the unjamming transition of gap-free monolayers1 ,

GANHUI LAN, TAO SU, The George Washington University Collective cell motility plays central roles in various biological phenomena such as wound
healing, cancer metastasis and embryogenesis. These are demonstrations of the unjamming transition in biology. However, contradictory to the typical density-
driven jamming in particulate assemblies, cellular systems often get unjammed in highly packed, sometimes overcrowding environments. Here, we investigate
monolayers collective behaviors when cell number changes under the gap-free constraint. We report that overcrowding can unjam gap-free monolayers through
increasing isotropic compression. We show that the transition boundary is determined by the isotropic compression and the cell-cell adhesion. Furthermore, we
construct the free energy landscape for the T1 topological transition during monolayer rearrangement, and discover that the landscape evolves from single-barrier
W shape to double-barrier M shape during the unjamming process. We also discover a distributed-to-disordered morphological transition of cells geometry,
coinciding with the unjamming transition. Our analyses reveal that the overcrowding and adhesion induced unjamming reflects the mechanical yielding of the
highly deformable monolayer, suggesting an alternative mechanism that cells may robustly gain collective mobility through proliferation in confined environments,
which differs from those caused by loosing up a packed particulate assembly.
1 This work is supported by the GWU College Facilitating Funds.
10:12AM E6.00012 A rigidity transition and glassy dynamics in a model for confluent 3D
tissues , MATTHIAS MERKEL, M. LISA MANNING, Syracuse University The origin of rigidity in disordered materials is an outstanding open problem in
statistical physics. Recently, a new type of rigidity transition was discovered in a family of models for 2D biological tissues, but the mechanisms responsible for
rigidity remain unclear. This is not just a statistical physics problem, but also relevant for embryonic development, cancer growth, and wound healing. To gain
insight into this rigidity transition and make new predictions about biological bulk tissues, we have developed a fully 3D self-propelled Voronoi (SPV) model.
The model takes into account shape, elasticity, and self-propelled motion of the individual cells. We find that in the absence of self-propulsion, this model
exhibits a rigidity transition that is controlled by a dimensionless model parameter describing the preferred cell shape, with an accompanying structural order
parameter. In the presence of self-propulsion, the rigidity transition appears as a glass-like transition featuring caging and aging effects. Given the similarities
between this transition and jamming in particulate solids, it is natural to ask if the two transitions are related. By comparing statistics of Voronoi geometries,
we show the transitions are surprisingly close but demonstrably distinct. Furthermore, an index theorem used to identify topologically protected mechanical
modes in jammed systems can be extended to these vertex-type models. In our model, residual stresses govern the transition and enter the index theorem in a
different way compared to jammed particles, suggesting the origin of rigidity may be different between the two.

Session E7 DCOMP DCP DMP: First-Principles Modeling of Excited-State Phenomena I:
Methodological Advances 266 - Volker Blum, Duke University
8:00AM E7.00001 Koopmans-compliant functionals as spectral theories: molecules, solids, and
liquids , NICOLA MARZARI, NGOC LINH NGUYEN, NICOLA COLONNA, THEOS, EPFL, ANDREA FERRETTI, S3 Center, Istituto Nanoscienze, CNR,
Modena, Italy Koopmans-compliant functionals1 enforce a generalized criterion of piecewise linearity with respect to the fractional removal or addition of an
electron (i.e. a charged excitation) from any orbital in local or semi-local total-energy DFT functionals. By doing so they lead to beyond-DFT orbital-density
dependent functionals that are able to deliver spectroscopic properties. Well present an overview of the current status when applied to ionization potentials,
electron affinities, photoemission spectra, and band gaps of molecules, solids, and liquids, with results that are comparable or slightly superior to many-body
perturbation theory, but with functionals that rely only on the physics of the PBE generalized-gradient approximation.
1 I. Dabo, M. Cococcioni, and N. Marzari, arXiv:0901.2637 (2009); I. Dabo et al. Phys. Rev. B 82 115121 (2010).
8:12AM E7.00002 Screening and linear response in Koopmans-compliant functionals , NICOLA

COLONNA, NGOC LINH NGUYEN, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel
Materials (MARVEL), EPFL, Switzerland, ANDREA FERRETTI, Centro S3, CNR Istituto Nanoscienze, I-41125 Modena, Italy, NICOLA MARZARI, Theory
and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Switzerland The
need to describe relaxation effects in the fractional removal or addition of an electron requires screening the orbital-dependent corrections of Koopmans-compliant
functionals. Here, we present a general method to incorporate orbital-by-orbital screening based on linear-response theory. We illustrate the importance of such
generalization when dealing with challenging system containing orbitals with very different chemical character, such as transition-metal complexes. Results for
ionization potentials, when compared with many-body perturbation theory (MBPT) and experiments, show a remarkably good performance, comparable to the
most accurate MBPT approach (G0W0@PBE0).
8:24AM E7.00003 Ultrafast phase transitions in advanced materials: review of some experi-
ments and a new theoretical approach , ROLAND ALLEN, AYMAN ABDULLAH-SMOOT, MICHELLE GOHLKE, DAVID LUJAN,
JAMES SHARP, ROSS TAGARAS, Texas A&M University This talk will review some experimental studies of advanced materials responding to fast intense
laser pulses, including light-induced superconductivity in cuprates [1]. A new method will be introduced for treating ultrafast phase transitions, such as those
involving superconductivity, magnetism, charge density waves, and spin density waves. This method is made possible by the fact that the density-functional-based
technique emphasized here (and also standard density-functional approaches and other first-principles techniques, as long as they include nuclear motion) can
yield a true electronic temperature [2]. Illustrative results will be presented for a simple model, with the electronic temperature immediately after the laser pulse
calculated as a function of the fluence.
1. D. Fausti, R. I. Tobey, N. Dean, S. Kaiser, A. Dienst, M. C. Hoffmann, S. Pyon, T. Takayama, H. Takagi, and A. Cavalleri, Light-Induced Superconductivity
in a Stripe-Ordered Cuprate, Science 331, 189 (2011).
2. Zhibin Lin and Roland E. Allen, Ultrafast equilibration of excited electrons in dynamical simulations,J. Phys. Condens. Matter 21, 485503 (2009).
8:36AM E7.00004 A non-adiabatic exchange-correlation potential for strongly-correlated ma-

terials: local impurity approximation and beyond1 , VOLODYMYR TURKOWSKI, SHREE RAM ACHARYA, TALAT S.
RAHMAN, Department of Physics, University of Central Florida We formulate a non-adiabatic Time-Dependent Density-Functional Theory (TDDFT) for
materials with strong local (on-site) electron-electron interactions. In this approach, the TDDFT exchange-correlation (XC) potential is derived from the ex-
pression for the single electron local-in-space self-energy obtained from the many-body Dynamical Mean-Field Theory (DMFT) solution for an effective Hubbard
model (Sham-Schluter equation). We attest to the validity of the formalism through good agreement of our TDDFT results with the nonequilibrium DMFT
solution for the ultrafast excited state charge dynamics of the Hubbard model for a system perturbed by a short laser pulse. To include the effects of spatial
nonlocality in the XC potential, we propose a generalization of the formalism by including a momentum-dependent correction to the DMFT electron self-energy
(the dynamical vertex approximation). We apply the approach to analyze the ultrafast breakdown of the insulating phase in VO2 and show that the TDDFT
results are also in a good agreement with available experimental data. The developed approach can be used to study the ultrafast response of complex strongly
correlated materials, a task that current many-body approaches fail to address fully because of their inherent computational demands.
1 Work supported in part by DOE Grant No. DOE-DE-FG02-07ER46354
8:48AM E7.00005 Quasiparticle spectra obtained through stochastic many-body methods ,

VOJTECH VLCEK, Department of Chemistry and Biochemistry, University of California, Los Angeles, USA, ROI BAER, Fritz Haber Center for Molecular
Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel, ERAN RABANI, Department of Chemistry, University of California
and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA, DANIEL NEUHAUSER, Department of Chemistry and Biochemistry,
University of California, Los Angeles, USA We present the linearly scaling stochastic approach to many-body perturbation theory and to calculations of
quasiparticle energies in G0 W0 approximation and beyond. Our approach overcomes the steep scaling of conventional deterministic schemes. Further, it allows
a simple incorporation of higher order interactions (vertex corrections). Exemplifying on covalently bonded systems (nanocrystals and polymer chains), we show
practical calculations of quasiparticle spectra, and self-energies for large systems with thousands of electrons. The linear scaling is fundamental nature of our
approach, which does not rely on a particular character of the electronic structure (e.g., there is no need for sparsity of the density matrices). The scaling
prefactor is small so the stochastic G0 W0 method is thus a method of choice for all systems from few tens to thousands and in the near horizon hundreds of
thousands of electrons.
9:00AM E7.00006 Temperature dependence of the one-electron Greens function within the
cumulant formalism1 , J. J. KAS, J. J. REHR, U of Washington Recently there has been renewed interest in the cumulant expansion for
the one-electron Greens function due to its success in explaining inelastic losses and many-body effects beyond the GW approximation in x-ray photoemission
and absorption spectra. For example, the approach has shown great promise in reproducing the observed multiple-plasmon satellites in the XPS of metals and
semi-conductors,2 as well as the satellite structure in charge-transfer systems such as CeO2.3 Here we investigate the role of temperature on these satellite
features using a finite temperature cumulant expansion for the retarded one-electron Greens function. The cumulant is related to the retarded GW self-energy,
which is determined from the Matsubara Greens function and response function within the RPA. We apply the method to the uniform electron gas over a wide
range of temperatures, and we discuss the implications of these results on measurements of XPS and Compton scattering, which can be used as a thermometer
for warm dense matter.
1 Supported by DOE BES Grant DE-FG03-97ER45623
2 J. Zhou et al., J. Chem. Phys. 143, 184109 (2015).
3 J.J. Kas, J.J. Rehr and J.B. Curtis, Phys. Rev. B 94, 035156 (2016).
9:12AM E7.00007 A Many-Body Formalism of SCF Approach for Simulating X-Ray Spectra
from First-Principles1 , YUFENG LIANG, The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL), JOHN VINSON, National
Institute of Standards and Technology (NIST) , SRI PEMMARAJU, The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL), WALTER
DRISDELL, Chemical Sciences Division, Lawrence Berkeley National Laboratory (LBNL), ERIC SHIRLEY, National Institute of Standards and Technology
(NIST), DAVID PRENDEGAST, The Molecular Foundry, Lawrence Berkeley National Laboratory (LBNL) Accurately reproducing X-ray spectral fingerprints
for materials characterization relies heavily on how to correctly model the many-electron response to the generation of an X-ray core hole. In this talk, we present
a novel first-principles theory for simulating X-ray spectra that is based on many-electron wavefunctions. The proposed theory go beyond the electron-hole
correlations within the Bethe-Saltpeter Equation and consider higher-order vertex corrections up to the level of Mahan-Nozieres-De Dominicis (MND) theory.
An efficient algorithm is invented to incorporate these many-electron processes by using linear algebra rather than iterating over all Feynman diag
1 United States Department of Energy under Contact No. DE-AC02-05CH11231, No. DE-SC0004993
9:24AM E7.00008 The Hubbard dimer: exact dynamic exchange-correlation kernel, single
and double excitations of a strongly correlated problem , JAIME FERRER, DIEGO CARRASCAL, Departamento de Fsica,
Universidad de Oviedo, Spain, NEEPA MAITRA, Department of Physics, Hunter College, City University of New York, New York, NY 1006, USA, KIERON
BURKE, Department of Chemistry and of Physics, University of California, Irvine, CA 92697, USA The Hubbard dimer is an exactly solvable model of a
strongly correlated problem [1]. We develop here its exact frequency-dependent exchange-correlation kernel. Armed with this, we analyse the behaviour of the
single and double excitations of the model as they evolve from the weak correlation regime deep into the strongly-correlated Mott-Hubbard regime. [1] D. J.
Carrascal, J. Ferrer, J. C. Smith and K. Burke, The Hubbard dimer: a density functional case study of a many-body problem, Journal of Physics: Condensed
Matter 27, 393001 (2015).
9:36AM E7.00009 Linked-cluster formulation of screened electron-hole interaction from
explicitly-correlated geminal functions without using unoccupied states , ARINDAM CHAKRABORTY, Syracuse
Univ, MICHAEL BAYNE, Department of Chemistry, Syracuse Univ The accurate determination of the electron-hole interaction kernel remains a significant
challenge for precise calculations of optical properties in the GW+BSE formalism. The inclusion of unoccupied states has long been recognized as the leading
computational bottleneck that limits the application of this approach for large finite systems. In this work, we present an alternative derivation that avoids using
unoccupied states to construct the electron-hole interaction kernel. The central idea of our approach is to use explicitly correlated geminal functions for treating
electron-electron correlation for both ground and excited state wave functions. We demonstrate with diagrammatic techniques that the frequency-dependent
electron-hole kernel can be expressed in terms of connected closed-loop diagrams. We show that the cancelation of disconnected diagrams is a consequence
of the linked-cluster theorem in real-space representation and the resulting renormalized operators are equivalent to infinite-order summations of particle-hole
diagrams. The derived electron-hole interaction kernel was used to calculate excitation energies in atoms, molecules, clusters and quantum dots and the results
for these systems were compared with CIS, TDHF, TDDFT, EOM-CCSD, and GW+BSE calculations.
9:48AM E7.00010 Connecting Interface Structure to Energy Level Alignment at Aqueous

Semiconductor Interfaces , MARK HYBERTSEN, Center for Functional Nanomaterials, Brookhaven National Laboratory Understanding
structure-function relationships at aqueous semiconductor interfaces presents fundamental challenges, including the discovery of the key interface structure
motifs themselves. Important examples include the alignment of electrochemical redox levels with the semiconductor band edges and the identification of
catalytic active sites. We have developed a multistep approach, initially demonstrated for GaN, ZnO and their alloys, motivated by measured high efficiency for
photocatalytic water oxidation. The interface structure is simulated using ab initio molecular dynamics (AIMD).1 The calculated, average interface dipole is
combined with the GW approach from many-body perturbation theory to calculate the energy level alignment between the semiconductor band edges and the
centroid of the occupied 1b1 energy level of water and thus, the electrochemical levels.2 Cluster models are used to study reaction pathways.3 The emergent
interface motif is the full (GaN) or partial (ZnO) dissociated interface water layer.
Here I will focus on the aqueous interfaces to the stable TiO2 anatase (101) and rutile (110) facets. The AIMD calculations reveal interface water
dissociation and reassociation processes through distinct pathways: one direct at the interface and the other via a spectator water molecule from the hydration
layer. Comparisons between the two interfaces shows that the energy landscape for these pathways depends on the local hydrogen bonding patterns and the
interplay with the interface template. Combined results from different initial conditions and AIMD temperatures demonstrate a partially dissociated interface
water layer in both cases. Specifically for rutile, structure and the GW-based analysis of the interface energy level alignment agree with experiment. Finally,
hole localization at different interface structure motifs will be discussed.
Work performed in collaboration with J. Lyons, N. Kharche, M. Ertem and J. Muckerman, done in part at the CFN, which is a U.S. DOE Office of
Science Facility, at BNL under Contract No. DE-SC0012704 and with resources from NERSC under Contract No. DE-AC02-05CH11231.
1 N.Kharche, et al., Phys. Chem. Chem. Phys. 16, 12057 (2014)

2 N.Kharche, et al., Phys. Rev. Lett. 113, 176802 (2014)
3 M. Z. Ertem, et al., ACS Catal. 5, 2317 (2015)
10:24AM E7.00011 Reduced order polarizability method for large scale GW calculations1 ,
MINJUNG KIM, SUBHASISH MANDAL, Yale University, ERIC MIKIDA, KAVITHA CHANDRASEKAR, ERIC BOHM, NIKHIL JAIN, LAXMIKANT KALE,
University of Illinois at Urbana-Champaign, GLENN MARTYNA, IBM T. J. Watson Research Center, SOHRAB ISMAIL-BEIGI, Yale University The GW
method is an important tool for accurate calculation, from first principles, of excited electronic systems. However, the GW method has not been routinely
applied to large scale materials physics or chemistry problems due to its heavy computational load and large memory requirements. The most computationally
intense part of GW calculation is the calculation of the polarizability matrix: for standard sum-over-states approaches, it scales as N4 where N is the number
of electrons in the system. As part of our teams effort towards developing massively parallel GW software that can be readily applied to large-scale systems, we
have implemented a real-space algorithm which greatly reduces the number of fast Fourier-transform to build polarizability matrix (in a plane wave basis). Using
this real-space representation of the polarizability matrix, we are then able to develop two types of cubic-scaling polarizability methods that use interpolation
or Gaussian quadrature to simplify the treatment of energy dependencies. We will describe the methods and their accuracies and efficiencies when applied to
crystalline materials.
1 This work is supported by National Science Foundation through grant ACI-1339084.
10:36AM E7.00012 Constructing the GW self-energy of a point defect from the perfect crystal
and the near neighborhood of the defect1 , DMITRY SKACHKOV, Case Western Reserve University, Cleveland, OH USA, MARK VAN
SCHILFGAARDE, Kings College London, London, United Kingdom, WALTER LAMBRECHT, Case Western Reserve University The full-potential linearized
muffin-tin orbital method allows for a real space representation of the GW or quasi-particle self-consistent (QS)GW self-energy R,L;R+T,L . This can be used
to construct the self-energy matrix for a point defect system in a large supercell from that of the perfect crystal in the primitive cell and the self-energy of the
defect site and its near neighborhood, obtained self-consistently in a smaller supercell. At the interface between both regions we can average the two types
of R,L;R+T,L matrix blocks. The result relies on the limited range of the self-energy matrix in real space. It means that we can calculate the quasiparticle
energy levels of the defect system at essentially the cost of a DFT calculation and a few QSGW calculations for relatively small systems. The approach presently
focuses on quasiparticle energy levels of band structures of the defect system rather than total energies. We will present test results for AsGa in GaAs, ZnGe in
ZnGeN2 , NO , VO , VZn , and NO VZn in ZnO.
1 Supported by the US-DOE-BES under Grant No. DE-SC0008933.
10:48AM E7.00013 Spin-wave excitations and electron-magnon scattering from many-body

perturbation theory , CHRISTOPH FRIEDRICH, MATHIAS C. T. D. MULLER, STEFAN BLUGEL, Peter Grunberg Institut and Institute for
Advanced Simulation, Forschungszentrum Julich and JARA, 52425 Julich, Germany We study the spin excitations and the electron-magnon scattering in
bulk Fe, Co, and Ni within the framework of many-body perturbation theory as implemented in the full-potential linearized augmented-plane-wave method.
Starting from the GW approximation we obtain a Bethe-Salpeter equation for the magnetic susceptibility treating single-particle Stoner excitations and magnons
on the same footing. Due to approximations used in the numerical scheme, the acoustic magnon dispersion exhibits a small but finite gap at . We analyze
this violation of the Goldstone theorem and present an approach that implements the magnetic susceptibility using a renormalized Green function instead of the
non-interacting one, leading to a substantial improvement of the Goldstone-mode condition [1]. Finally, we employ the solution of the Bethe-Salpeter equation
to construct a self-energy that describes the scattering of electrons and magnons. The resulting renormalized band structures exhibit strong lifetime effects
close to the Fermi energy. We also see kinks in the electronic bands, which we attribute to electron scattering with spatially extended spin waves.
[1] Muller et al., Phys. Rev. B 94, 064433 (2016).
Session E8 DCOMP: Quantum Many-Body Systems 3: Tensor Networks and Machine Learning
for the Many-Body Problem 267 - Julian Rincon, Perimeter Institute
8:00AM E8.00001 Combining integrability and MPS methods to study the two-dimensional
Heisenberg model , ROBERT KONIK, Brookhaven National Laboratory, ANDREW JAMES, London Centre for Nanotechnology, J.-S. CAUX,
Universiteit van Amsterdam We employ a hybrid of matrix product state methods and exact solvability to study the two dimensional Heisenberg model in
a cylindrical geometry. We analyze the two dimensional system by exploiting our ability to solve the one-dimensional subunits (i.e. spin chains) exactly using
Bethe ansatz. This provides both the spectrum and the matrix elements of the one-dimensional chain. Having these in hand lessens the numerical burden when
it comes to studying the fully two-dimensional system. We argue that at weaker values of the interchain coupling, the dynamics of the two dimensional system
is dominated by the two- and four-spinon states of the chains. As the interchain coupling grows however, higher spinon states become more important. To
reduce the number of basis states needed in such a case to represent the one-dimensional chains, we explore the use of adaptive bases.
8:12AM E8.00002 Fermionic iPEPS with non-Abelian symmetries , BENEDIKT BRUOGNOLO, JAN VON
DELFT, ANDREAS WEICHSELBAUM, Ludwig Maximilians University, Munich, Germany Tensor network (TN) techniques have emerged as one of the
most promising tools to resolve many open questions in two-dimensional (2D) lattice models with fermions and frustration. An infinite projected entangled-pair
state (iPEPS) represents a particularly versatile TN ansatz working directly in the thermodynamic limit, whose competitiveness has been demonstrated only
recently in the context of the 2D tJ and Hubbard model [1,2]. Above all, this method makes it possible to study competing low-energy states by constraining
specific unit-cell structures or by enforcing that the wavefunction breaks or conserves particular symmetries. In this work, we explore the benefits of conserving
global non-Abelian symmetries in the iPEPS ansatz using the QSpace tensor library [3]. To this end, we study an iPEPS with SU(2) spin rotation symmetry for
interacting fermionic systems on the square lattice.
[1] P. Corboz, T. M. Rice, and M. Troyer, Phys. Rev. Lett. 113, 046402 (2014). [2] P. Corboz, Phys. Rev. B 93, 045116 (2016). [3] A. Weichselbaum, Ann.
Phys. 327, 2972 (2012).
8:24AM E8.00003 Continuous matrix product representations for mixed states1 , JULIAN RINCON,
MARTIN GANAHL, GUIFRE VIDAL, Perimeter Institute for Theoretical Physics The continuous matrix product state (cMPS) is a powerful variational ansatz
for the ground state of strongly interacting quantum field theories in 1+1 spacetime dimensions [F. Verstraete, J.I. Cirac, Phys. Rev. Lett. 104, 190405(2010)].
The cMPS applies to theories that have a finite short-distance behavior under a characteristic length scale. This ultraviolet cut-off may be natural or enforced
(e.g. by adding a regulator to the field theory). In this paper we propose a density matrix generalization of the cMPS, the continuous matrix product density
operator (cMPDO), and investigate its suitability to represent thermal states and master equation dynamics. We show the existence of such an object by taking
the continuum limit of a lattice MPDO and characterize its mathematical properties. For thermal states, we find that the cMPDO offers an accurate description
of their corresponding density matrix. We argue that these results can also be extended for the case of master equation dynamics. Finally, we propose and
demonstrate an algorithm to find the cMPDO representation of thermal states.
1 Simons Foundation
8:36AM E8.00004 Loop optimization for tensor network renormalization1 , SHUO YANG, Perimeter Institute
for Theoretical Physics, ZHENG-CHENG GU, The Chinese University of Hong Kong, XIAO-GANG WEN, Massachusetts Institute of Technology We introduce
a tensor renormalization group scheme for coarse-graining a two-dimensional tensor network, which can be successfully applied to both classical and quantum
systems on and off criticality. The key idea of our scheme is to deform a 2D tensor network into small loops and then optimize tensors on each loop. In this way
we remove short-range entanglement at each iteration step, and significantly improve the accuracy and stability of the renormalization flow. We demonstrate
our algorithm in the classical Ising model and a frustrated 2D quantum model.
1 NSFGrant No. DMR-1005541 and NSFC 11274192, BMO Financial Group, John Templeton Foundation, Government of Canada through Industry
Canada, Province of Ontario through the Ministry of Economic Development & Innovation.
8:48AM E8.00005 Tensor Network Monte Carlo for Quantum Lattice Models , WILLIAM HUGGINS,
University of California, Berkeley, EDWIN STOUDENMIRE, University of Califorina, Irvine, NORMAN TUBMAN, DANIEL FREEMAN, BIRGITTA WHALEY,
University of California, Berkeley Tensor networks can accurately and efficiently encode the ground states and thermal density matrices of local quantum
lattice Hamiltonians. However, extracting expectation values from these representations is known to require the use of approximation schemes; in this work we
combine recently developed Monte Carlo techniques for tensor networks with more standard Renormalization Group approaches. We present preliminary results
and discuss the current status of our efforts to generalize these methods.
9:00AM E8.00006 Series-Expansion Thermal Tensor Network Approach for Quantum Lattice
Models1 , WEI LI, BIN-BIN CHEN, YUN-JING LIU, ZIYU CHEN, BeiHang University In this work we propose a series-expansion thermal tensor network
(SETTN) approach for efficient simulations of quantum manybody systems. This continuous-time SETTN method is based on the numerically exact Taylor
series expansion of equilibrium density operator eH (with H the total Hamiltonian and the imaginary time), and is thus Trotter-error free. We discover,
through simulating the XXZ spin chain and square-lattice quantum Ising models, that not only the Hamiltonian H, but also its powers H n , can be efficiently
expressed as matrix product operators, which enables us to calculate with high precision the equilibrium and dynamical properties of quantum lattice models
at finite temperatures. Our SETTN method provides an alternative to conventional Trotter-Suzuki renormalization group (RG) approaches, and achieves an
unprecedented standard of thermal RG simulations in terms of accuracy and flexibility.
1 National Natural Science Foundation of China (Grant Nos. 11274033, 11474015, 11504014, and 61227902)
9:12AM E8.00007 Effective theory and emergent SU (2) symmetry in the flat bands of attractive
Hubbard models , MURAD TOVMASYAN, Institute for Theoretical Physics, ETH Zurich, 8093 Zurich, Switzerland, SEBASTIANO PEOTTA, PAIVI
TORMA, COMP Centre of Excellence, Department of Applied Physics, Aalto University School of Science, FI-00076 Aalto, Finland, SEBASTIAN HUBER,
Institute for Theoretical Physics, ETH Zurich, 8093 Zurich, Switzerland We study fermions interacting via attractive Hubbard interaction on a lattice with
a flat Bloch band separated from the other bands by a finite energy gap. First, we project the Hamiltonian into the flat band Wannier functions. Then, we
do a further approximation which leads to an effective ferromagnetic spin chain with an emergent SU (2) symmetry. As a specific example, we consider a
one-dimensional ladder with two perfectly flat Bloch bands. We show that as a manifestation of the emergent SU (2) symmetry the Bardeen-Cooper-Schrieffer
(BCS) wavefunction is the exact ground state of the projected Hamiltonian, and that the compressibility is diverging. We extend the projected model by using
the Schrieffer-Wolf transformation and show that the SU (2) symmetry is broken by second order interband transitions also resulting in a finite compressibility,
which we calculate analytically and compare to the result obtained via quasi-exact DMRG simulations. Our predictions can be tested via transport measurements
in cold atom experiments.
9:24AM E8.00008 Time evolution of two holes in t J chains with anisotropic couplings1 ,
SALVATORE R. MANMANA, HOLGER THYEN, THOMAS KOHLER, Institute for Theoretical Physics, University of Goettingen, Germany, STEPHAN C.
KRAMER, Fraunhofer ITWM Kaiserslautern, Germany Using time-dependent Matrix Product State (MPS) methods we study the real-time evolution of
hole-excitations in t-J chains close to filling n = 1. The dynamics in standard t J chains with SU(2) invariant spin couplings is compared to the one when
introducing anisotropic, XXZ-type spin interactions as realizable, e.g., by ultracold polar molecules on optical lattices. The simulations are performed with MPS
implementations based on the usual singular value decompositions (SVD) as well as ones using the adaptive cross approximation (ACA) instead. The ACA can
be seen as an iterative approach to SVD which is often used, e.g., in the context of finite-element-methods, leading to a substantial speedup. A comparison of
the performance of both algorithms in the MPS context is discussed.
1 Financial support via DFG through CRC 1073 (Atomic scale control of energy conversion), project B03 is gratefully acknowledged.
9:36AM E8.00009 Luttinger Liquids coupled to Quantum Impurities; Exact Solutions via
Bethe Ansatz , COLIN RYLANDS, NATAN ANDREI, Rutgers Univ The Bethe ansatz method has been hugely successful in finding exact solutions
of quantum impurity systems, the Kondo model and Anderson model to name but two. Up till now such solutions have been restricted to models where the
bulk is non-interacting or the impurity is located on the boundary. It is known, however that placing impurities in a Luttinger liquid can have different and
remarkable consequences. A backscattering impurity (Kane-Fisher model) will cause the system to be cut in two at low temperature for repulsive interactions
or completely healed if the interactions are attractive. Coupling instead a dynamic impurity like a resonance level modifies this picture so that even attractive
interactions can result in the system being split. Such systems can be realised experimentally, in edge states of quantum Hall systems or quantum dots attached
to one dimensional leads. In this talk I will describe how to solve models which couple a Luttinger liquid to an impurity in the bulk via Bethe ansatz. Along the
way I will exhibit the solutions of the Kane-Fisher model as well as a Luttinger liquid coupled to a resonance level.
9:48AM E8.00010 Single-particle plus local reduced density matrix functional theory for
Fermionic lattice models , ZHENGQIAN CHENG, CHRIS MARIANETTI, Columbia Univ We formulate a functional of the reduced density
matrix (RDM) for interacting Fermionic lattice models, which depends on all local elements of the RDM (ie. all local N-body contributions); while the only
nonlocal contributions are confined to the single-particle density matrix. We propose an ansatz for the unknown kinetic energy functional and evaluate it as
compared to numerous exact results. In the one dimensional Hubbard model, the insulating state is properly obtained at infinitesimal U ; in addition to an
accurate prediction of the ground state energy over a broad range of t/U . In the infinite dimension, single band Hubbard model, we properly find a finite-U
metal-insulator transition with reasonable quantitative accuracy; in addition to the ground state energy. While our approach does not address frequency depen-
dent observables, it has a negligible computational cost as compared to dynamical mean field theory and could be highly applicable in the context total energies
of strongly correlated materials and molecules.
10:00AM E8.00011 Markovian marginals , ISAAC KIM, IBM T.J. Watson Research Center We introduce the notion of so
called Markovian marginals, which is a natural framework for constructing solutions to the quantum marginal problem. A set of reduced density matrices obeying
a certain set of local constraints necessarily has a global state that is compatible with all the given reduced density matrices. This leads to an algorithm to
study interacting quantum many-body systems in two spatial dimensions.
10:12AM E8.00012 Machine Learning for the Many-Body Problem , ROGER MELKO, University of Waterloo
/ Perimeter Institute The machine learning (ML) community has developed computational techniques with remarkable abilities to recognize, classify, and
characterize complex sets of data. In this talk, we review recent applications of ML to classical and quantum many-body problems in condensed matter physics.
Using architectures for supervised learning, such as fully-connected, deep, and convolutional neural networks, we demonstrate how ML can be used to identify
phases and phase transitions in a variety of condensed matter Hamiltonians, including those with topological order. We also discuss how unsupervised learning,
implemented through a restricted Boltzmann machine, is capable of faithfully modeling thermodynamic observables in a variety of systems. The combination of
modern ML methods coupled with conventional Monte Carlo simulations promises to lead to new generations of hybrid computational techniques, with broad
consequences for our theoretical understanding of condensed matter.
10:24AM E8.00013 Exact Machine Learning Topological States1 , DONG-LING DENG, XIAOPENG LI, Condensed
Matter Theory Center and Joint Quantum Institute, Department of Physics, University of Maryland, College Park, MD 20742-4111, USA Artificial neural
networks play a prominent role in the rapidly growing field of machine learning and are recently introduced to quantum many-body systems to tackle complex
problems. Here, we show that even topological states with long-range quantum entanglement can be represented with classical artificial neural networks. This
is demonstrated by using two concrete spin systems, the one-dimensional (1D) symmetry-protected topological cluster state and the 2D toric code state with
an intrinsic topological order. For both cases we show rigorously that the topological ground states can be represented by short-range neural networks in an
exact fashion. This neural network representation, in addition to being exact, is surprisingly efficient as the required number of hidden neurons is as small as
the number of physical spins. Our results demonstrate explicitly the exceptional power of neural networks in describing exotic quantum states, and at the same
time provides valuable guidances to supervise machine learning topological quantum orders in generic lattice models.
1 We thank Y.-L. Wu for helpful discussions. This work is supported by JQI- NSF-PFC and LPS-MPO-CMTC.
10:36AM E8.00014 Numerical implementation of rigorous renormalization group for ground
states and low-energy excited states of 1d Hamiltonians , BRENDEN ROBERTS, THOMAS VIDICK, OLEXEI
MOTRUNICH, California Institute of Technology The rigorous renormalization group (RRG) is a recently-developed algorithm (Landau, Vazirani, Vidick,
Nat. Phys. 11, 2015) for obtaining MPS ansatz approximations to the ground spaces and low-lying excited spectra of local Hamiltonians. The technique is
related to constructions used recently to tighten the bound in the proof of the area law in one dimension (Arad, Kitaev, Landau, Vazirani, Proc. 4th ITCS,
2013). The RRG algorithm does not rely on the iterated optimization of local degrees of freedom; rather, it operates in a tree-like manner on subspaces of
Hilbert space to increase overlap with the low-energy eigenspace of a Hamiltonian. Because of this, the algorithm handles in a natural way both ground state
degeneracy and approximation of low-energy excited spectra. We describe the background and implementation of the algorithm and exhibit results comparing
our implementation with DMRG for various systems of interest.

Session E9 DPOLY GSOFT GSNP: Glass Formation and Dynamics in Nanostructured Polymers
and Glasses I 268 - Connie Roth, Emory University
8:00AM E9.00001 EMPTY SLOT
8:36AM E9.00004 Long-range correlated dynamics in amorphous selenium1 , TIANYI LIU, RICHARD
STEPHENS, ZAHRA FAKHRAAI, Univ of Pennsylvania Recent works in supported polymer and organic molecular films have shown that the thin and bulk
films exhibit very different average relaxation time due to the influence of the free surface in enhancing the dynamics in layers close to the free surface. When
increasing the film thickness to up to 100nm, there exists a transition from liquid-like to glassy behavior. The mid point of the transition for both polymer and
organic molecular glasses are found to be 30nm. We use cooling rate-dependent Tg measurements to demonstrate in this work that an inorganic network glass,
amorphous selenium, exhibits the similar enhanced dynamics in thin films. This observation suggests a long-range correlated dynamics in amorphous selenium.
The result can help elucidate the origin of enhanced dynamics in thin glasses, and also broaden the existing literatures on correlated dynamics in amorphous
thin films.
1 Z.F.
acknowledges funding from the University of Pennsylvania and seed funding by MRSEC program of the National Science Foundation under Award
No. DMR-11-20901 at the University of Pennsylvania. R.S. acknowledges funding from MRSEC grant at UPenn.
8:48AM E9.00005 The Nanoconfined Free Radical Polymerization: Reaction Kinetics and
Thermodynamics1 , HAOYU ZHAO, SINDEE SIMON, Texas Tech Univ The reaction kinetics and thermodynamics of nanoconfined free radical
polymerizations are investigated for methyl methacrylate (MMA) and ethyl methacrylate (EMA) monomers using differential scanning calorimetry. Controlled
pore glass is used as the confinement medium with pore diameters as small as 7.5 nm; the influence of both hydrophobic (silanized such that trimethylsilyl
groups cover the surface) and hydrophilic (native silanol) surfaces is investigated. Propagation rates increase when monomers are reacted in the hydrophilic
pores presumably due to the specific interactions between the carbonyl and silanol groups; however, the more flexible EMA monomer shows weaker effects. On
the other hand, initial rates of polymerization in hydrophobic pores are unchanged from the bulk. In both pores, the onset of autoacceleration occurs earlier due
to the reduced diffusivity of confined chains, which may be compensated at high temperatures. In addition to changes in kinetics, the reaction thermodynamics
can be affected under nanoconfinement. Specifically, the ceiling temperature (Tc ) is shifted to lower temperatures in nanopores, with pore surface chemistry
showing no significant effects; the equilibrium conversion is also reduced at high temperatures below Tc . These observations are attributed to a larger negative
change in entropy on propagation for the confined system, with the MMA system again showing greater effects.
1 Funding from ACS PRF is gratefully acknowledged.
9:00AM E9.00006 Ultras-stable Physical Vapor Deposited Amorphous Teflon Films with Ex-
treme Fictive Temperature Reduction , GREGORY MCKENNA, HEEDONG YOON, YUNG KOH, SINDEE SIMON, Chemical En-
gineering, Texas Tech University In the present work, we have produced highly stable amorphous fluoropolymer (Teflon AF R
1600) films to study the
calorimetric and relaxation behavior in the deep in the glassy regime. Physical vapor deposition (PVD) was used to produce 110 to 700 nm PVD films with
substrate temperature ranging from 0.70 Tg to 0.90 Tg . Fictive temperature (Tf ) was measured using Flash DSC with 600 K/s heating and cooling rates.
Consistent with prior observations for small molecular weight glasses [J. Chem. Phys. 2007, 127, 154702], large enthalpy overshoots were observed in the stable
amorphous Teflon films. The Tf reduction for the stable Teflon films deposited in the vicinity of 0.85 Tg was approximately 70 K compared to the Tg of the
rejuvenated system. The relaxation behavior of stable Teflon films was measured using the TTU bubble inflation technique and following Struiks protocol in
the temperature range from Tf to Tg . The results show that the relaxation time decreases with increasing aging time implying that devitrification is occurring
in this regime.
9:12AM E9.00007 Measuring glassy correlation lengths in ultra-thin polymer films , ZAHRA
FAKHRAAI, YUE ZHANG, ETHAN GLOR, TIANYI LIU, GABRIEL ANGRAND, University of Pennsylvania We have recently demonstrated that ultra-
thin films of organic glass-formers have significantly enhanced dynamics compared to bulk dynamics at temperatures well below the glass transition temperature,
Tg. We showed that a sharp glass to liquid transition occurs when the thickness of the layer is decreased below 30 nm. The sharp decrease in fragility in these
systems resembles those measured polymeric systems. Here, I discuss how these results can help resolve a long-standing ambiguity in the origin of enhanced
dynamics and Tg reduction in thin polymer films. In particular, we show how one can separate glassy effects from those induced by the polymer chain.
We show that the free surface and substrate effects present as perturbations in the dynamics that can propagate up to 30 nm into the bulk of the film. These
data can explain the extent of Tg reduction and dramatic change in polymer fragility in ultra-thin films in various polymer systems, including homopolymers
and miscible blends. For example, we show that in the presence of strong substrate interactions, such as poly (2-vinylpyridine) on silicon, strongly correlated
dynamics can result in the emergent of two distinct Tgs, one increasing and the other one increasing upon decreasing film thickness.
9:48AM E9.00008 Disconnecting structure and dynamics in glassy thin films , DANIEL SUSSMAN,
Syracuse University, SAMUEL SCHOENHOLZ, Google Brain, EKIN CUBUK, Stanford University, ANDREA LIU, University of Pennsylvania The dynamics
near the surface of a glassy film are markedly different from those in the bulk. We investigate whether the differences between surface and bulk dynamics can
be explained by differences in local microscopic structure. We show that machine learning methods that successfully identify strong correlations between local
structure and particle rearrangement dynamics in the bulk completely fail to detect key aspects of thin-film glassy dynamics. Furthermore, we show that no
combination of local structural features drawn from a very general set of two- and multi-point functions is able to distinguish between particles at the center
of film and those in near the surface where the dynamics are strongly perturbed. We note that the behavior of glassy films has often been interpreted via a
model with a glassy, immobile layer near the center of the film and liquid-like mobile layers near free interfaces. Our results suggest that the two populations
are indistinguishable in structure, necessitating a purely dynamical theory for additional relaxation processes in the film.
10:00AM E9.00009 Glass formation in a continuum of nanostructured polymers from

surfactant-laden nanolayers to block copolymers1 , WESTON MERLING, DAVID SIMMONS, The University of Akron
Evidence suggests that dynamics and glass formation behavior of polymers and other glass forming liquids can be altered in the nanoscale vicinity of an interface.
While much of the early literature in this field focused on polymer thin films, recent efforts have elucidated similar effects in polymers with internal nanostructure.
However, the precise physical nature of these alterations and their dependence on details of the polymer and interface remain poorly understood. One open
question is to what extent trans-interface covalent bonds, such as those in block copolymers, alter interface effects on dynamics. To answer this question,
here we report molecular dynamics simulations of a continuum of nanostructured polymers ranging from pure nanolayers to surfactant-modified nanolayers to
block copolymers. Results suggest that the chi parameter of the polymers constituting the two domains can play a larger role in determining glass formation
behavior than does the density of interfacial covalent grafting. These findings suggest an equivalence between glass formation behavior in block copolymers and
nanolayered polymers, while pointing to the potential to decouple interfacial energy from near-interface dynamics via surfactants.
1 This material is based on work supported by the National Science Foundation under grant No. DMR1310433.
10:12AM E9.00010 The Influence of Additives on Polymer Matrix Mobility and Tg1 , JANE LIPSON,
JEFFREY DEFELICE, Dartmouth College In this talk, we model the effects of additives on a polymer matrix and demonstrate how they can shift the physical
properties of the matrix relative to those of its pure bulk state. Experimental measurements indicate that different additive species, such as: small organic
molecules, gases, ionomers, and nanoparticles, can have a range of effects on the segmental relaxation time and glass transition temperature, Tg, of the polymer
matrix. For example, additives can cause Tg suppression (plasticization) or Tg enhancement (antiplasticization) relative to the pure bulk Tg. We have applied
a simple kinetic lattice model, the Limited Mobility (LM) model, to probe the connection between Tg and the influence of additives on the local mobility of a
polymer matrix. Using our LM model characterizations of additives and their effects on the matrix, we analyze trends in our results and make comparisons with
experimental data for a variety of real polymer/additive mixtures.
1 Work supported by NSF-DMR
10:24AM E9.00011 Effective Viscosity of Ultraviolet Ozone Modified Polymer Nanometer

Films.1 , XUANJI YU, Materials Science and Engineering Division, Boston University, FEI CHEN, Department of Physics, Boston University, OPHELIA KC
TSUI, Department of Physics, Hong Kong University of Science and Technology Reductions in the glass transition temperature and effective viscosity have
been reported for polystyrene (PS) films supported by silica upon thickness reduction. The most common attribute is enhanced mobility at the free surface.
Here, we chemically modified the topmost region of the films by ultraviolet ozone (UVO) and measured their effective viscosity. We found that even with a
brief UVO exposure of 1 second under typical exposure conditions, the reduction in effective viscosity was eliminated and for film thickness below about 15 nm
effective viscosity exhibited a rapid increase with thickness reduction. A layer model, consisting of a viscous oxygenated surface layer topped with some median
mobile species, atop a bulk-like layer, was able to fit the data well. Our result demonstrated the potential of UVO treatment to adjust the dynamic properties
of polymer thin films.
1 We are grateful to the support of NSF through the project DMR-1310536.
10:36AM E9.00012 Polymer Diffusion in Confined Thin Films via Fluorescence Recovery after
Photobleaching , LAURA A. G. GRAY, CLIFFORD P. BRANGWYNNE, RODNEY D. PRIESTLEY, Princeton Univ, Dept. of Chemical and Biological
Engineering Over the past twenty years many studies have shown a reduction in the glass transition temperature (Tg) of thin polymer films confined to the
nanoscale when supported on non-attractive substrates or in the free-standing film geometry. The depth dependence of Tg has been measured using thin layers
of fluorescently tagged polymer to localize the dye within a larger polymer film stack, revealing a decrease in local Tg tens of nanometers into the film. These
results have been explained by the propagation of enhanced mobility from the free-surface into the polymer film. Fewer direct measurements of molecular mobility
have been made in confined polymer systems. Here, we present the results of fluorescence recovery after photobleaching (FRAP) experiments investigating the
mobility of fluorescently labeled methacrylate-based polymers confined in thin film geometries. By quantifying the percentage of mobile fluorophores, FRAP
allows us to probe entanglement density as a function of confinement.
10:48AM E9.00013 Unusual Stiffening and Elastic Response of Polyisobutylene Nanometric

Thin Films , HEEDONG YOON, CALEB WIGHAM, GREGORY MCKENNA, Chemical Engineering, Texas Tech Univeristy The TTU bubble inflation
technique was used to study the elastic response and unusual stiffening behavior of nanometirc polyisobutylene (PIB) films. Mechanical properties and surface
tension of PIB films were measured through the strain-stress response for film thicknesses ranging from 13 nm to 126 nm. The tests were performed at room
temperature, far above the glass transition temperature of PIB. It is found that the stiffening increases with decreasing film thickness, while the surface tension
is independent of the film thickness. Similar to the prior bubble inflation measurements in polymeric thin films, the thickness dependence of the stiffening
followed a power law behavior in this case of Ds h1.5 . These results are consistent with the Ngai et al [J. Polym. Sci., Part B: Polym. Phys. 2013, 51,
214] proposition that rubbery stiffening is related to the separation of the relaxation and Rouse modes. In addition, we compare stiffening index (S) with
fragility (m) based on our prior observation that the S follows a linear behavior with dynamic m. Unlike other polymeric materials seen in prior bubble inflation
measurements [Macromolecule 2015, 48, 6329], the S of PIB does not follow the linear behavior with m.

Session E10 DPOLY: Polymer Nanocomposites Related to Optical and Plasmonic Properties
269 - Gholiang Liu, Virginia Tech

8:36AM E10.00004 Low Intensity Post Process Tuning of Optical Properties of Polymer-
Plasmonic Nanoparticle Hybrids1 , CLARE MAHONEY, KYOUNGWEON PARK, RICHARD VAIA, Wright Patterson Air Force Research
Lab The ability to fabricate flat optics with graded refractive indices through patterned plasmonic properties is attractive for compact photonics devices.
Because simultaneous self-assembly of different nanostructures within a singular film is challenging, recent efforts have shifted towards post processing methods.
For example, lasers coupled to surface plasmon resonances (SPR) can induce reshaping, but often times require intense power densities that damage the matrix.
Herein, we demonstrate a lower temperature approach to nanostructure reshaping based on photo-thermal triggered local redox chemistry. Xe-lamp is shown to
provide volume-conserved reshaping of gold nanrods (AuNRs) dispersed within polyvinyl alcohol . Within seconds, the aspect ratio can be reduced from 5.5 to 1 (
>500 nm shift in the LSPR) while maintaining particle dispersion and alignment. Using the irradiation profile and matrix thermal diffusivity, gradient resolutions
of 3 nm LSPR shift per micron are seen both spatially and through thickness. Furthermore, the polarization sensitivity of the LSPR enables polarization control
in reshaping. Such scalable and energy efficient plasmonic post processes will be crucial to optical-nanocomposites into future technologies.
1 National Academy of Sciences, NRC
8:48AM E10.00005 Probing polymer heat transport and dynamics via photothermal heating
from metal nanoparticles , LAURA CLARKE, GABRIEL FIRESTONE, JASON BOCHINSKI, Department of Physics, NC State University
Metal nanoparticles strongly absorb specific wavelengths of visible/infrared light which is efficiently converted to local heat (a photothermal effect). Polymer
films doped with a small concentration of metal nanoparticles can then be probed by applying internal heat at nano- and meso- length scales. When a constant
light intensity is applied, and internal temperature is monitored, the transient response of the system as it approaches steady state reveals information about
the heat losses present, and how heat transport changes with temperature. The steady state temperature versus position within photothermally-heated samples
is not homogeneous. By measuring temperature via embedded fluorescent molecules, independent monitoring (due to polarization sensitivity) of molten and
solid regions can be accomplished. Altering the nanoparticle concentration and light intensity can reveal information about both the temperature profile due to
photothermal heating and the polymers innate response to heat application at different length scales.
9:00AM E10.00006 Precisely Size-Tunable Magnetic/Plasmonic Core/Shell Nanoparticles with

Controlled Optical Properties. , ZHIQUN LIN, BEIBEI JIANG, XINCHANG PANG, BO LI, Georgia Institute of Technology Star-like
amphiphilic triblock copolymers were rationally designed and synthesized by combining two sequential atom-transfer radical polymerization reactions with a click
reaction. Subsequently, a family of uniform magnetic/plasmonic core/shell nanoparticles was crafted by capitalizing on these triblock copolymers as nanoreactors.
The diameter of the magnetic core and the thickness of the plasmonic shell could be independently and accurately controlled by varying the molecular weights
(i.e., the chain lengths) of the inner and intermediate blocks of the star-like triblock copolymers, respectively. The surface plasmonic absorption of core/shell
nanoparticles with different core diameters and shell thicknesses was systematically studied and theoretically modeled. This robust strategy provides easy access
to a large variety of multifunctional nanoparticles with large lattice mismatches for use in optics, optoelectronics, catalysis, or bioimaging.
9:12AM E10.00007 Thermal and Photo Actuators Based on Temperature-Responsive Hydrogel

and Nanocomposites , YING ZHOU, ADAM HAUSER, Univ of Mass - Amherst, MARK KUZYK, Washington State Universtiy, RYAN HAYWARD,
Univ of Mass - Amherst Combining temperature-responsive hydrogels with plasmonic nanoparticles that transduce light into heat provides a simple and
effective route to prepare photo-responsive materials. Using nanocomposites of poly(N-isopropyl acrylamide) (PNIPAm) hydrogels loaded with gold nanoparticles,
we explore the fabrication and light-induced deformation of micro-scale actuators with different geometries: planar bilayers prepared by photo lithography and
cylindrical actuators fabricated by depositing PNIPAm droplets on fibers of passive materials. We characterize the extent and kinetics of bending and unbending
in response to temperature, flood illumination, and waveguided light.
9:24AM E10.00008 Determining heat loss from the surface of polymer films via modeling of
experimental fluorescence thermometry1 , GABRIEL FIRESTONE, JASON BOCHINSKI, Department of Physics, North Carolina State
University, Raleigh, NC , JEFFREY METH, Dupont, LAURA CLARKE, Department of Physics, North Carolina State University, Raleigh, NC Understanding
of the heat transfer characteristics of a polymer during processing is critical to predicting and controlling the resulting properties and has been studied extensively
in injection molding. As new methodologies for polymer processing are developed, such as photothermal heating, it is important to build an understanding of how
heat transfer properties change under these novel conditions. By combining theoretical and experimental approaches, the thermal properties of photothermally
heated polymer films were measured. The key idea is that by measuring the steady state temperature profile of a spot heated polymer film via a fluorescence
probe (the temperature versus distance from the heated region) and fitting to a theoretical model, heat transfer coefficients can be extracted. We apply this
approach to three different polymer systems, crosslinked epoxy, poly(methyl methacrylate) and poly(ethylene oxide) thin films with a range of thicknesses, under
different heating laser intensities and with different resultant temperatures. We will discuss the resultant trends and extension of the model beyond a simple
spot heating configuration.
1 Support from National Science Foundation CMMI-1069108 and CMMI-1462966
9:36AM E10.00009 Sensitivity of plasmonic metal nanoparticles and their potential in plas-
monic polymer nanocomposites , ASSAD KHAN, GUOLIANG LIU, Virginia Tech, VT TEAM Currently the synthesis of plasmonic
nanoparticles for sensing mostly focuses on the shape because it is believed that nanoparticles with sharp tips provide higher sensitivities than those without.
Herein, by measuring and analyzing the sensitivities of more than 74 types of nanoparticles of various shapes, sizes, and compositions, we found that, contrary
to this common belief, the correlation between shape and sensitivity is much weaker than that between aspect ratio and sensitivity. Among all the parameters
investigated here including size, shape, composition, aspect ratio, cross-sectional area, and initial plasmonic resonance frequency, the aspect ratio is the key
parameter that controls the nanoparticle sensitivity. Other parameters have much less influence on the nanoparticle sensitivity to refractive index changes. This
finding can provide insight into the design of plasmonic nanomaterials for polymer sensing and polymer nanocomposites with advanced optical and plasmonic
properties.
9:48AM E10.00010 Self-Assembly of Nanoparticles and Origin of Life , NICHOLAS KOTOV, University of
Michigan Inorganic nanoparticles (NPs) have the ability to self-organize into variety of extended and terminal structures, as do many molecular and nanoscale
compounds, given a sufficient number of translational and rotational degrees of freedom. Analysis of experimental data for all NPs (metal, semiconductor,
ceramic ..) indicate a general trend of self-assembly under a much wider range of conditions and having much broader structural variability than building blocks
from organic matter. Remarkably, the internal organization of self-assembled structures spontaneously produced by NPs rival in complexity and functional
sophistication to those found in biology. Multiscale collective effects make NP-NP interactions no less fascinating than those of naturally occurring proteins. In
this talk, I will address the following questions:
1. What are the differences and similarities of NP self-organization compared with similar phenomena involving organic and biological building blocks?
2. What are the forces and related theoretical assumptions essential for NP interactions?
3. What is the significance of NP self-assembly for understanding emergence of life?
In this context, self-organization of chiral nanostructures will illustrate the importance of subtle anisotropic effects stemming from collective behavior
of NPs and non-additivity of their interactions. Chirality transfer from circularly-polarized photons to NPs and its relationship to the origin of homochirality on
Earth, spontaneous compartmentalization (protocells), and out-of-equilibrium chemical synthesis in nanoassemblies.
REFERENCES
1. Kotov, N. A., Science 2010 330 188.
2. Srivastava S.; et al. Science 2010 327 1355.
3. Yeom, J.; et al., Nature Mater. 2015 14 66.
4. Batista C.et al Science 2015 DOI:10.1126/science.1242477.
5. Ming Yang, et al Nature Chem. 2016 DOI:10.1038/NCHEM.2641
10:24AM E10.00011 Plasmonic nanoparticles as sensors to probe the kinetics of polymer brush
formation on two-dimensional nanoparticles , ASSAD KHAN, GUOLIANG LIU, Virginia Tech Plasmonic nanoparticles are
sensitive to surroundings and can detect changes in refractive index. Based on our previous finding in plasmonic nanoparticle sensitivity, we have synthesized
two-dimensional Ag nanodisks as sensors to probe the kinetics of polymer brush formation. Unitizing the unique plasmonic properties of Ag nanodisks, we
demonstrated in situ the three-regime kinetics of polymer brush grafting process, and importantly, for the first time we experimentally revealed the cause of
a latent regime in the process of polymer brush grafting onto a surface. The latent regime is a period of time that polymer molecules stop grafting onto the
surface before molecule saturation, the cause of which has been a long-lasting puzzle in the field of polymer brush. The findings here can provide insight into
the functionalization of plasmonic nanoparticles for their applications in polymer nanocomposites.
10:36AM E10.00012 Polymer Single Crystal Directed Nanoparticle Assembly , SHAN MEI, HAO QI,
TIAN ZHOU, CHRISTOPHER LI, None Gold nanoparticles (AuNPs) have raised great interests due to their special properties such as SPR phenomenon. In
recent decade, huge amount of work has been done to the self or directed assembly of AuNPs into varies of ordered structures so that more unique properties
could be discovered and can be magnified to larger scale. In this work we report a directed assembly method of AuNPs into well defined, free standing frame
structure using poly(ethylene oxide) (PEO) lamellar single crystal as the template. Here, PEO/PEO-b-P4VP single crystals were employed as a template to
guide the assembly of AuNP as well as a medium to crosslink the AuNPs. By controlling the single crystal size and PEO-b-P4VP pattern, we are able to tune
the size and width of the AuNP frame. We consider this approach to be an efficient way to assemble AuNPs and this methodology could be applied to other
metal or semiconductor NPs.
10:48AM E10.00013 Interfacially Optimized, High Energy Density Nanoparticle-Polymer

Composites for Capacitive Energy Storage , JOSHUA SHIPMAN, BRIAN RIGGS, SIJUN LUO, SHIVA ADIREDDY, DOUGLAS
CHRISEY, Tulane Univ Energy storage is a green energy technology, however it must be cost effective and scalable to meet future energy demands.
Polymer-nanoparticle composites are low cost and potentially offer high energy storage. This is based on the high breakdown strength of polymers and the high
dielectric constant of ceramic nanoparticles, but the incoherent nature of the interface between the two components prevents the realization of their combined
full potential. We have created inkjet printable nanoparticle-polymer composites that have mitigated many of these interface effects, guided by first principle
modelling of the interface. We detail density functional theory modelling of the interface and how it has guided our use in in specific surface functionalizations
and other inorganic layers. We have validated our approach by using finite element analysis of the interface. By choosing the correct surface functionalization
we are able to create dipole traps which further increase the breakdown strength of our composites. Our nano-scale understanding has allowed us to create the
highest energy density composites currently available (>40 J/cm3).

Session E11 DPOLY DMP: Organic Electronics - Applied Transport 270 - Elizabeth von Hauff, Vrije
University Amsterdam
8:36AM E11.00004 Mechanisms of transport and electron transfer at conductive poly-

mer/liquid interfaces , ERIN RATCLIFF, Department of Materials Science and Engineering, University of Arizona Organic semiconductors
(OSCs) have incredible prospects for next-generation, flexible electronic devices including bioelectronics, thermoelectrics, opto-electronics, and energy storage
and conversion devices. Yet many fundamental challenges still exist. First, solution processing prohibits definitive control over microstructure, which is funda-
mental for controlling electrical, ionic, and thermal transport properties. Second, OSCs generally suffer from poor electrical conductivities due to a combination
of low carriers and low mobility. Third, polymeric semiconductors have potential-dependent, dynamically evolving electronic and chemical states, leading to
complex interfacial charge transfer properties in contact with liquids. This talk will focus on the use of alternative synthetic strategies of oxidative chemical
vapor deposition and electrochemical deposition to control physical, electronic, and chemical structure. We couple our synthetic efforts with energy-, time-, and
spatially resolved spectroelectrochemical and microscopy techniques to understand the critical interfacial chemistry-microstructure-property relationships: first
at the macroscale, and then moving towards the nanoscale. In particular, approaches to better understand electron transfer events at polymer/liquid interfaces
as a function of: 1.) chemical composition; 2.) electronic density of states (DOS); and 3.) crystallinity and microstructure will be discussed.
9:12AM E11.00005 Electrochemical Activation of Radical Polymers for Transparent, Ambipo-
lar Organic Transistors , SEUNG HYUN SUNG, BRYAN BOUDOURIS, Purdue University Closed-shell macromolecules, especially -conjugated
polymers, have been widely investigated as charge transporting materials for organic electronic devices. Despite their tremendous progress, there are still a
number of demands for more functionality in these systems. To meet these critical needs, we firstly introduce a non-conjugated oxidation-reduction (redox)
active polymer transistor with open-shelled, charge transporting macromolecules, radical polymers. A large population of the stable redox sites in the radical
polymer allow for the rapid electron transfer in solid state. The charge transport mechanism of a model radical polymer, poly(2,2,6,6-tetramethylpiperidine-1-oxyl
methacrylate) (PTMA), is established through the application of an ion gel gate. In this system, the ion gel gate acts as a solid electrolyte for ionic penetration
into the PTMA layer by low gate potentials. In addition, the balanced redox nature leads to a transparent transistor with ambipolar characteristics. As a result,
the activated charge mobility and conductivity values of PTMA are comparable to common semiconducting polymers. Furthermore, the electrochemical doping
of PTMA produces ON/OFF current ratios of 104 indicative of high performance as an organic transistor.
9:24AM E11.00006 A 2D nanowire network of conjugated polymers and small molecules for
sensitive and discriminative biochemical detection , WEIGUO HUANG, RYAN HAYWARD, Univ of Mass - Amherst Field
effect transistor (FET) biochemical sensors offer high sensitivity and selectivity, along with portable, real-time and low-cost analyte detection, overcoming many
drawbacks associated with traditional techniques such as gas chromatography - mass spectrometry. However, most FET sensors rely on receptors that provide
specific binding with the target analyte, which present fundamental limitations for at least two reasons: first, sensors with high specificity to many compounds are
difficult to produce due to limited availability of receptors and unavoidable non-specific absorption effects, and second, thousands of discrete sensors are needed
to discriminate between common analytes. In contrast, the mammalian olfactory system employs a combinatorial receptor coding scheme to identify odors,
rather than distinguishing each odorant by a specific receptor. Here we show that orthogonal ambipolar semiconducting nanowire networks formed by aligned
growth of crystals in mixtures of pi-conjugated polymers and small molecules offer a highly sensitive and inherently multi-dimensional platform to discriminate
multiple analytes based on multiple different electronic read-outs from a single material layer. Such a platform offers new opportunities in artificial nose design.
9:36AM E11.00007 Multilayer polymer electrets and their effects in organic electronics11 , EVAN
PLUNKETT, OLIVIA ALLEY, TEJASWINI KALE, QINGYANG ZHANG, Johns Hopkins Univ, BRIAN KIRBY, NIST Center for Neutron Research, DANIEL
REICH, HOWARD KATZ, Johns Hopkins Univ Thin film polymer electrets are of considerable interest for applications in organo-electronic systems, such
as piezoelectrics, field effect transistors, and information storage. By copolymerizing combinations of substituted styrenes we have fabricated multifunctional
polymers with tunable electronic and structural properties.2 These polymers can be used to create structured electrets to control static charge and enhance
its effect in organo-electronic systems. Copolymerization with vinylbenzo(4-cyclobutene) enables creation of thermally cross-linkable thin films resilient to
subsequent exposure to solvent. This permits sequential deposition via spincoating of multilayer dielectric stacks with well-defined interface widths in the
range 1.5 4 nm, as determined by neutron reflectometry. Via inclusion of fluorinated moieties and/or chargeable groups, such as triphenylamines, at controlled
positions in the stacks, we have demonstrated multilayer polymer devices with tunable electronic properties such as reduced gate bias effects or large nontransient
threshhold voltage shifts (Vth = O(30V )) as measured in pentacene based thin film transistors.
1 Supported by U.S. DOE grant DE-FG02-07ER46465

2 O.J. Alley et al., Macromolecules, 49, 3478 (2016)
9:48AM E11.00008 Strain-stabilized organic semiconductor thin films leads to mobility en-
hancement , YANG LI, JING WANG, The University of Vermont, DETLEF-M. SMILGIES, Cornell High Energy Synchrotron Source, Cornell University,
RICHARD SUN, Angstrom Sun Technologies Inc., RANDALL HEADRICK, The University of Vermont Optical reflection spectroscopy and grazing incidence
wide angle X-ray diffraction are used to study the structure evolution of 6,13-bis(trisopropylsilylethynyl)-pentacene thin films versus deposition temperature.
Strain-free solid films exhibit a temperature-dependent blue shift of absorption peaks due to a continuous thermally driven change of the crystalline packing.
The strain-stabilization of the high-mobility polymorph known as Form II has been studied in detail. As crystalline films are cooled to room temperature they
become strained although cracking of thicker films is observed, which allows the strain to partially relax. Below a critical thickness, cracking is not observed and
the films are constrained to the lattice constants corresponding to the temperature at which they were deposited. To study the strain effect on the mobility,
aligned thin films are obtained in a temperature range from 25C to 135C. Blending polar solvents with different vapor pressures leads to well aligned, extremely
thin films (<30 nm). We observed that the mobility is greatly improved when the film is more strained. The effect of strain and gate voltage on contact
resistance will be studied and reported.
10:00AM E11.00009 Understanding polymorph accessibility in molecular semiconductor thin

films , GEOFFREY PURDUM, Dept. of Chemical and Biological Engineering, Princeton University, THOMAS GESSNER, CHAO WU, BASF SE, GMV/T
J542S, 67056, Germany, R. THOMAS WEITZ, Physics Department, Ludwig-Maximilians-Universitt Mnchen, YUEH-LIN LOO, Dept. of Chemical and Biological
Engineering, Princeton University We investigated the polymorphic stability and reversibility of thin films of a series of core-halogenated naphthalene
tetracarboxylic diimides (NTCDIs) with varying alkyl substitutions. Each derivative adopts its -phase upon thermal evaporation; post-deposition processing
via solvent-vapor annealing converts the -phase to the -phase in two of the four derivatives. NTCDIs adopt layered structures driven by strong intralayer
- interactions and weaker interlayer van der Waals interactions. The presence of interlayer short contacts effectively locks the structure in place, preventing
any molecular reorganization upon post-deposition processing. The absence of such short interlayer contacts is instead correlated with reversible access of both
polymorphs; judicious selection of post-deposition processing conditions tunes which polymorph is accessed. This finding is generalizable across a wide range
of molecular semiconductors that adopt layered structures, including derivatives of benzothiophene and functionalized acenes. Beyond organic electronics, this
finding has implications on pharmaceutics and the food industry as polymorphic stability governs bioavailability and solubility.
10:12AM E11.00010 Bias stress in PDI-CN2 and P3HT studied with Kelvin Probe Force
Microscopy1 , MINXUAN CAO, JASON MOSCATELLO, CHLOE CASTANEDA, BINGLAN XUE, Mount Holyoke College, OZLEM USLUER, ALE-
JANDRO BRISENO, University of Massachusetts Amherst, KATHERINE AIDALA, Mount Holyoke College We have developed a technique that uses scanning
probe microscopy (SPM) to study the real-time injection and extraction of charge carriers in organic semiconductor devices. We investigate PDI-CN2 and P3HT
in a back gate field effect transistor geometry with gold electrodes. By positioning the SPM tip at an individual location and using Kelvin probe microscopy to
record the potential over time, we can record how the charge carriers respond to changing the gate voltage while the source and drain electrodes are grounded.
We see relatively fast screening when carriers are injected into the film. The screening is slower when carriers must escape from traps to exit the film. By
incrementally stepping the gate voltage, we can probe different trap depths. By repeating the measurement, we observe the development of longer lived trap
states, shown by the longer time recorded to fully screen the gate voltage.
1 This
work is supported by NSF grant DMR-0955348, and the Center for Heirarchical Manufacturing at the University of Massachusetts, Amherst (NSF
CMMI-1025020).
10:24AM E11.00011 Elucidating the Impact of the Full Molecular Weight Distribution on
Charge Transport in Semiconducting Polymers , KAICHEN GU, Dept. of Chemical and Biological Engineering, Princeton Uni-
versity, STEVEN XIAO, 1-Material Inc., Dorval, Quebec, Canada, JONATHAN ONORATO, CHRISTINE LUSCOMBE, Materials Science and Engineering
Dept., University of Washington , YUEH-LIN LOO, Dept. of Chemical and Biological Engineering, Princeton University Previous reports on the molecular-
weight (MW) dependence of charge transport in polymeric semiconductors have focused on individual ensemble-average parameters, such as the weight- or
number-average MWs or the polydispersity index. These quantities do not fully describe the molecular weight distributions (MWDs), especially when the
distribution is multimodal. Field-effect mobilities have been reported to vary substantially in transistors comprising polymer semiconductors having character-
istically different MWDs that are quantified by nominally the same ensemble-average properties. Starting with batches of PCDTPT and P3HT having narrow
and distinct MWDs accessed through Soxhlet fractionation and controlled polymerization, respectively we created homopolymer blends whose MWDs are
fully quantified by diffusion-ordered NMR spectroscopy (DOSY). While the mobility of transistors comprising these blends generally increases with increasing
loadings of the highest-MW fraction, subtle but quantifiable differences in mobility exist and they reflect differences in the shape of the MWDs of the polymer
semiconductors, which we attribute to differences in interdomain connectivity by tie-chains in the active channels.
10:36AM E11.00012 Carrier injection of electrons and holes by nanostructure surface control
in field effect transistors , KATSUMI TANIGAKI, AIMR/Department of Physics, Tohoku University, THANGAVEL KANAGASEKARAN, AIMR,
Tohoku University, HIDEKAZU SHIMOTANI, Department of Physics, Graduate School of Science, Tohoku University Carrier injection from metal electrodes
to organic charge transfer layers can greatly be improved for both electrons and holes by nano-structural surface control in organic field effect transistors.
We demonstrate a stark contrast for a 2,5-bis(4-biphenylyl)bithiophene (BP2T) and rubrene (RU) active semiconducting layer grown on a modified SiO2
dielectric gate insulator between two different modifications of tetratetracontane and poly(methyl methacrylate) thin films. Important evidence that the field
effect transistor (FET) characteristics are independent of electrode metals with different work functions is given by the observation of a conversion of the
metal-semiconductor contact from the Schottky limit to the Bardeen limit. Equivalent high efficient carrier injection of both holes and electrons is exemplifed
and air-stable light emitting FETs are demonstrated.
10:48AM E11.00013 Impact of the air gap in nanowire array transistors1 , JEFFREY MATIVETSKY,
Department of Physics, Binghamton University, TONG YANG, Materials Science and Engineering, Binghamton University, JEREMY MEHTA, Department
of Physics, Binghamton University Organic and inorganic semiconducting nanowires are promising for flexible electronic, energy harvesting, and sensing
applications. Nanowire arrays processed from solution are particularly attractive for their ease of processing coupled with their potential for high performance.
Random stacking has been observed, however, to hinder the collective electrical performance of such nanowire arrays. Here, we employ solution-processed
organic semiconducting nanowires as a model system to assess the impact of the air gap that exists under a large portion of the active material in nanowire
array transistors. Confocal Raman spectroscopy is used to non-invasively quantify the average air gap thickness which is found to be unexpectedly large - two
to three times the nanowire diameter. This substantial air gap acts as an additional dielectric layer that diminishes the buildup of charge carriers, and can affect
the measured charge carrier mobility and current on/off ratio by more than one order of magnitude. These results establish the importance of taking the air gap
into account when fabricating and analyzing the performance of transistors based on one-dimensional nanostructures, such as organic and inorganic nanowires,
or carbon nanotubes.
1 NSF CAREER award DMR-1555028, NSF CMMI-1537648 , NSF MRI CMMI-1429176

Session E12 SPS FED: Undergraduate Research/SPS IV 271 - Crystal Bailey, American Physical Society
8:00AM E12.00001 Electro-spun PEDOT-PSS nano-ribbon transistor using ion-gel gate

dielectric1 , DELIRIS N ORTIZ, NICHOLAS J PINTO, University of Puerto Rico at Humacao Poly(3,4-ethylenedioxythiophene) doped with
poly(styrenesulfonic acid)-PEDOT:PSS is a p-doped conducting polymer. Using the electrospinning technique, we have fabricated nano-ribbons of this polymer
and deposited them on pre-patterned doped Si/SiO2 wafers. Using the doped Si substrate as the back gate electrode and the SiO2 as the dielectric insulator,
the ribbon was characterized in a 3-terminal transistor configuration. No change in the channel current was observed for back gate bias under these conditions.
We also used an ion-gel gate dielectric by placing a drop of the ion-gel over the ribbon and inserting a Au wire into the drop. By applying a bias to this
contact (top gate), we were able to modulate the current through the ribbon at low voltages. The device operated like a field effect/electrochemical transistor,
characteristic of a p-doped semiconductor with an on/off ratio of 350, threshold voltage of 0.7V, mobility of 5 cm2 /V-s, and a zero gate bias conductivity of 15
S/cm. The large specific capacitance of the ion-gel (as compared to SiO2 ) and the formation of an electric double layer at the semiconductor/ion-gel interface
was responsible for its operation below 2V. The device was also successfully tested at 100Hz making it useful in low frequency applications.
1 NSF-DMR: RUI 1360772; PREM-1523463
8:12AM E12.00002 Raman Spectroscopy of 3-D Printed Polymers1 , VANESSA ESPINOZA, Texas Lutheran
Univ, ERIN WOOD, ANGELA HIGHT WALKER, JONATHAN SEPPALA, ANTHONY KOTULA, National Institute of Standards and Technology Additive
manufacturing (AM) techniques, such as 3-D printing are becoming an innovative and efficient way to produce highly customized parts for applications ranging
from automotive to biomedical. Polymer-based AM parts can be produced from a myriad of materials and processing conditions to enable application-specific
products. However, bringing 3-D printing from prototype to production relies on understanding the effect of processing conditions on the final product. Raman
spectroscopy is a powerful and non-destructive characterization technique that can assist in determining the chemical homogeneity and physical alignment of
polymer chains in 3-D printed materials. Two polymers commonly used in 3-D printing, acrylonitrile butadiene styrene (ABS) and polycarbonate (PC), were
investigated using 1- and 2-D hyperspectral Raman imaging. In the case of ABS, a complex thermoplastic, the homogeneity of the material through the weld
zone was investigated by comparing Raman peaks from each of the three components. In order to investigate the effect of processing conditions on polymer
chain alignment, polarized Raman spectroscopy was used. In particular, the print speed or shear rate and effect of strain on PC filaments was investigated with
perpendicular and parallel polarizations.
1 National Institute of Standards and Technology Gaithersburg, MD ; Society of Physics Students

8:24AM E12.00003 Stand alone, low current measurements on possible sensing platforms via
Arduino Uno microcontroller with modified commercially available sensors , MEGHAN TANNER, GABRIEL
HENSON, INDRAJITH SENEVIRATHNE, Department of Geology & Physics Lock Haven University Advent of cost-effective solid-state sensors has spurred
an immense interest in microcontrollers, in particular Arduino microcontrollers. These include serious engineering and physical science applications due to their
versatility and robustness. An Arduino microcontroller coupled with a commercially available sensor has been used to methodically measure, record, and explore
low currents, low voltages, and corresponding dissipated power towards assessing secondary physical properties in a select set of engineered systems. System
was assembled via breadboard, wire, and simple soldering with an Arduino Uno with ATmega328P microcontroller connected to a PC. The microcontroller was
programmed with Arduino software while the bootloader was used to upload the code. Highside measurement INA169 current shunt monitor was used to
measure corresponding low to ultra-low currents and voltages. A collection of measurements was obtained via the sensor and was compared with measurements
from standardized devices to assess reliability and uncertainty. Some sensors were modified/hacked to improve the sensitivity of the measurements.
8:36AM E12.00004 Memristor Circuitry via Material Implication , ANNA WRIGHT, NADINE GERGEL-
HACKETT, Department of Chemistry and Physics, Mary Baldwin University Memristors are novel nanoelectronic devices that have advantages over traditional
computer circuitry (eg., they are nonvolatile, two-terminal, and low power) and thus have potential circuit applications for both digital logic and memory. In
this work, we used a simple memristor model that was designed to replicate the real-world electrical characteristics of previously fabricated and tested memristor
devices. This model was developed and constructed with basic circuit elements using a free and widely available circuit simulator, LT Spice. We updated this
model to more realistically simulate memristor behavior and then theoretically demonstrated that the model can be used to build memristor-based material
implication gates (IMPLY gates). The development of these IMPLY gates is a critical step in the realization of memristor-based digital logic because they can
be combined to act in place of any of the basic traditional logic gates (AND, NAND, etc), and thus enable efficient entirely memristor-based computing.
8:48AM E12.00005 Molecular Modeling of a Probe in 2D IR Spectroscopy , ANTHONY COOPER, LUCA

LARINI, Rutgers University-Camden Proteins must adopt a precise three dimensional structure in the folding process in order to perform its designated
function. Although much has been learned about folding, there are still many details in structural dynamics that are difficult to characterize by existing
experimental techniques. In order to overcome these challenges, novel infrared and fluorescent spectroscopic techniques have recently been employed to probe
the molecular structure at the atomistic scale. These techniques rely on the spectroscopic properties of the nitrile group attached to a phenylalanine. In this
study, we model this probe and we compute its properties in different solvents. This is done by performing Molecular Dynamics simulations with a PheCN
solvated in water, urea and TMAO. We measure the decay rate of the vibrational stretching of the CN group in order to characterize the effects of different
solvents on the local structure of the molecule. This data can be used to identify non-trivial conformational changes of the protein in the folding process.
Preliminary results show agreement with current experimental data on 2D IR spectroscopy.
9:00AM E12.00006 Intrinsic Mirror Birefringence Measurements for the Any Light Particle
Search (ALPS)1 , CLAIRE BAUM, The University of Illinois at Urbana-Champaign, GUIDO MUELLER, DAVID TANNER, SIMON BARKE, ZACHARY
BUSH, GIACOMO CIANI, HAL HOLLIS, TOMOYUKI UEHARA, GUSTAVO PEREZ, PAUL FULDA, MAURICIO DIAZ-ORTIZ, TODD KOZLOWSKI, RYAN
GOETZ, JOE GLEASON, The University of Florida, THE ANY LIGHT PARTICLE SEARCH (ALPS) COLLABORATION The Standard Model is the most
comprehensive theory of particle physics, yet it fails to explain phenomena such as dark matter. In the Any Light Particle Search (ALPS) experiment at the
Deutsches Elektronen-Synchrotron (DESY), researchers are searching for weakly interacting sub-eV particles (WISPs). WISPs are predicted by extensions of the
Standard Model that may explain dark matter and support string theory. The design of ALPS also allows researchers to measure the vacuum birefringence (BF)
in a magnetic field. This vacuum magnetic BF (VMB) is predicted by QED and lacks experimental confirmation. ALPS researchers must know the BF of their
optics and how it is affected by a magnetic field to make reliable VMB measurements. In my research, I used a heterodyne polarimeter to perform preliminary
BF measurements on a mirror. For a mirror at 45 incidence, 0 incidence, and 0 incidence with an applied magnetic field, the effective path length difference
between two 1064 nm laser beams was 26.6 nm, 4.871 0.046 nm, and 16.58 0.11 nm respectively.
1 This work was supported by NSF grant DMR-1461019.
9:12AM E12.00007 All Optical Helicity Dependent Spin Switching , ZACHARY BABYAK, TANNER LATTA,
MITSUKO KOROBKIN, GUO-PING ZHANG, Indiana State Univ It is known that the spin of an electron can be manipulated via an interaction with an
external magnetic field. The phenomenon of all optical helicity dependent spin switching, or all optical switching (AOS), is novel method of spin manipulation
which can invert a given spin via an interaction with an electric field in the form of ultrafast laser pulses on femtosecond timescales. In the following study, we
demonstrate AOS is possible through our theory, by applying left and right circularly polarized light to a small electron spin system. We further demonstrate
that AOS can be achieved through our theory using a small number of multiple laser pulses, suggesting it may align with experiment where the number of pulses
is on the order of 103 .
9:24AM E12.00008 Time-Correlated Single-Photon Counting Fluorescence Imaging of Lipid

Domains In Raft-Mimicking Giant Unilamellar Vesicles1 , JAMES CLARKE2 , Trinity University, KWAN CHENG, Trinity
Unversity, ORRIN SHINDELL, University of Texas at Austin, EXING WANG, UT- Health Science Center at San Antonio We have designed and constructed
a high-throughput electrofusion chamber and an incubator to fabricate Giant Unilamellar Vesicles (GUVs) consisting of high-melting lipids, low-melting lipids,
cholesterol and both ordered and disordered phase sensitive fluorescent probes (DiIC12, dehydroergosterol and BODIPY-Cholesterol). GUVs were formed in
a 3 stage pulse sequence electrofusion process with voltages ranging from 50mVpp to 2.2Vpp and frequencies from 5Hz to 10Hz. Steady state and time-
correlated single-photon counting (TCSPC) fluorescence lifetime (FLIM) based confocal and/or multi-photon microscopic techniques were used to characterize
phase separated lipid domains in GUVs. Confocal imaging measures the probe concentration and the chemical environment of the system. TCSPC techniques
determine the chemical environment through the perturbation of fluorescent lifetimes of the probes in the system. The above techniques will be applied to
investigate the protein-lipid interactions involving domain formation. Specifically, the mechanisms governing lipid domain formations in the above systems that
mimic the lipid rafts in cells will be explored.
1 Murchison Fellowship at Trinity University

2 Murchison Fellowship
9:36AM E12.00009 Acoustic Properties of a Vibrating Plate in the Uniform Flow , DACHUAN
LU, Nanjing Univ The characteristics of the sound produced by a vibrating plate is subtle and it is commonly occurred in the daily life. In this study,
acoustic properties of the pure tone produced by a vibrating plate with in-plane tension in the uniform parallel flow is theoretically investigated by modifying
Euler-Bernoulli beam equation combined with the mean flow theory. Explicit expression for the frequency of the pure tone is derived by eigenvalue method, in
that all of the parameters can be measured in experiment. We find a new relation between the square of the frequency and the tension and the flow velocity,
as f 2 U 2 + aT + b, where a and b are constant. On the basis of our formula, the sound frequency can be precisely described. Meanwhile, the effects of the
flow velocity and in-plane tension on the frequency and intensity of the sound have been investigated experimentally, our experiments have a good agreement
with the theoretical results.
9:48AM E12.00010 Topological Transformation of Defects in Nematic Liquid Crystals1 , ZACHARY
PAGEL, TIMOTHY ATHERTON, JEFFREY GUASTO, PEGGY CEBE, Tufts Univ A topological transformation around silica microsphere inclusions in nematic
liquid crystal cells (LCC) is experimentally studied. Silica microspheres are coated to induce homeotropic LC anchoring to the spheres. Parallel rub directions
of the alignment polymer during LCC construction create a splay wall that traps the microspheres. Application of an out-of-plane electric field then permits
a transformation of hedgehog defects, reversing the orientation of the defect around microspheres. The transformation controllably reverses the microspheres
direction of travel during AC electrophoresis due to defect-dependent velocity anisotropy. A similar transformation is studied on chains of microspheres with
hedgehog defects, where the defect orientation is reversed on the entire chain. Polarized and confocal microscopies are used to study the defect structures.
Results contribute to recent developments in microsphere electrokinetics in nematic LCs, as the transformation adds an additional degree of control in the
electrophoretic motion of microspheres and chains of microspheres with dipolar defects.
1 The author thanks NSF grant DMR-1608126 for funding reseearch and Tufts University for funding travel
10:00AM E12.00011 Reconstructing Solvent Density of Myoglobin Unit Cell from Proximal
Radial Distribution Functions of Amino Acids1 , MADELINE GALBRAITH, Duquesne University, GC LYNCH, BM PETTITT,
Sealy Center for Structural Biology and Molecular Biophysics, University of Texas Medical Branch Understanding the solvent density around a protein crystal
structure is an important step for refining accurate crystal structures for use in dynamics simulations or in free energy calculations. The free energy of solvation
has typically been approximated using an implicit continuum solvent model or an all atom MD simulation, with a trade-off between accuracy and computation
time. For proteins, using precomputed proximal radial distribution functions (pRDFs) of the solvent to reconstruct solvent density on a grid is much faster than
all atom MD simulations and more accurate than using implicit solvent models. MD simulations were run for the 20 common amino acids and pRDFs were
calculated for several atom type data sets with and without hydrogens, using atom types representative of amino acid side chain atoms. Preliminary results
from reconstructions suggest using a data set with 15 heavy atoms and 3 hydrogen yields results with the lowest error without a tradeoff on time. The results
of using precomputed pRDFs to reconstruct the solvent density of water for the myoglobin (pdb ID 2mgk) unit cell quantifies the accuracy of the method in
comparison with the crystallographic data.
1 Funding
Acknowledgement: This research was funded by the CPRIT Summer Undergraduate Program in Computational Cancer Biology, training grant
award RP 140113 from the Cancer Prevention & Research Institute of Texas (CPRIT).
10:12AM E12.00012 Analysis of AtCry1 and Mutants1 , DEREK BURDICK, ADAM PURVIS, Xavier University, Cincin-
nati, OH, MARGARET AHMAD, Institut de Biologie, Paris, France, JUSTIN J LINK, DOROTHY ENGLE, Xavier University, Cincinnati, OH Cryptochrome
is an incredibly versatile protein that influences numerous biological processes such as plant growth, bird migration, and sleep cycles. Due to the versatility of
this protein, understanding the mechanism would allow for advances in numerous fields such as crop growth, animal behavior, and sleep disorders. It is known
that cryptochrome requires blue light to function, but the exact processes in the regulation of biological activity are still not fully understood. It is believed
that the c-terminal domain of the protein undergoes a conformational change when exposed to blue light which allows for biological function. Three different
non-functioning mutants were tested during this study to gain insight on the mechanism of cryptochrome. Absorbance spectra showed a difference between
two of the mutants and the wild type with one mutant showing little difference. Immunoprecipitation experiments were also conducted to identify the different
c-terminal responses of the mutants. By studying non functioning mutants of this protein, the mechanism of the protein can be further characterized. This
two-month research experience in Paris allowed us to experience international and interdisciplinary collaborations in science and immerse in a different culture.
1 The Borcer Fund for Student Research, Xavier University, Cincinnati, OH, and John Hauck Foundation
10:24AM E12.00013 Period doubling bifurcation in the zebrafish heart1 , JAMES FARMER, CONNER
HERNDON, ILIJA UZELAC, FLAVIO FENTON, Georgia Inst of Tech The study of voltage and calcium alternans in electrocardiology has vast implications
in the medical field. By analyzing the bifurcations of restitution curves, we may be able to better understand the path that leads a heart into fibrillation.
Zebrafish are becoming a valuable model organism for scientific research as it has many characteristics that make it useful for studying human genetics and
disease. In this case, a period two bifurcation when paced at high rates. In this talk we present experimental and theoretical results for this bifurcation. We
record zebrafish voltage and calcium signals via optical mapping at high spatiotemporal resolution with JPW-6003 and Rhod-2 ratiometric dyes for voltage and
calcium, respectively. We find that: (1) alternans (period two) are present at pacing cycles in the range of 250ms to 150ms; (2) that alternans are enhanced
when calcium is strongly reduced, indicating that the bifurcation is driven by voltage; and (3) experimental results can be reproduced by a one dimensional map
model of a restitution function.
1 Georgia Techs PURA and NSF grant 1028261
10:36AM E12.00014 Thermodynamic Properties of Protein Folding Process , VATTIKA SIVISED, THEJA
DE SILVA, Augusta University Proteins are one of the fundamental building blocks of life and they are present in almost all biological and cellular processes.
Proteins consist of amino acids held together in a long chain by peptide bonds. When proteins function in biological processes, they fold in to three-dimensional
structures by curling the chain. The folding of a peptide chain into a three dimensional structure is a thermodynamically driven process such that the chain
naturally evolves to form domains of similar amino acids. The formation of this domain occurs by curling the one dimensional amino acid sequence by
moving similar amino acids proximity to each other. We model this formation of domains or ordering of amino acids using q-state Potts model and study
the thermodynamic Properties using a statistical mechanics approach. Converting the interacting amino acids into an effectively non-interacting model using
a mean-field theory, we calculate the Helmholtz free energy (HFE). Then by investigating the HFE, we qualitatively study the properties of protein folding
transition. We find that the protein folding phase transition is strongly first order and the specific heat shows the experimental signatures of this phase transition.

Session E13 DAMOP: Spin-Orbit Coupled Atomic Gases 272 - Vito Scarola, Virginia Tech University
8:00AM E13.00001 Fermions on the Bloch bands of shaken square optical lattice1 , AHMET KELES,
George Mason University and University of Pittsburgh, ERHAI ZHAO, George Mason University, VINCENT LIU, University of Pittsburgh We study the
interplay between multiple Bloch bands and interactions facilitated by a time-periodic drive in a system of ultracold Fermions in two dimensional square optical
lattice. The periodic drive is chosen to be in circular orbit and its frequency is tuned to the gap between ground state s-band and two fold degenerate p-bands.
Using the numerical Floquet formalism, we obtain the single particle quasi-energy spectrum by including all higher bands. We analytically derive an effective
time independent Hamiltonian fully consistent with the numerical Floquet solution by considering the lowest four orbitals and show that s-band mixed with
higher bands via shaking displays a set of non-trivial Fermi surfaces. We obtain the effective interactions of the particles in the mixed s-band and show that a
simple onsite interaction gives rise to momentum dependent interaction on the Fermi surface. Considering attractive interactions tuned via Feshbach resonance
in the weak coupling limit, we obtain the phase diagram and the pairing symmetries as a function of lattice filling.
1 This work is supported by NSF Grant No. PHY- 1205504, AFOSR Grant No. FA9550-16-1-0006 and US ARO Grant No. W911NF-11-1- 0230.
8:12AM E13.00002 Searching new topological superfluids and phase transitions with spin-orbit
coupled fermions in an optical lattice1 , YU YIXIANG, FADI SUN, JINWU YE, Mississippi State Univ, NINGFANG SONG, Beihang
University We study the global phase diagram of attractively interacting fermions hopping in a square lattice with any linear combinations of Rashba or
Dresselhaus spin-orbit coupling (SOC) in a normal Zeeman field. Here, we focus on half filling case. We find there are 3 phases Band insulator, Superfluid
(SF) and Topological SF with C=2. The TSF happens in small Zeeman fields and very weak interactions which is the experimentally most easily accessible
regimes and has also the smallest heating effects. The transition from the BI to the SF is a first order one due to the multi-minima structure of the energy
landscape. There is a topological phase transition from the SF to the TSF at the low critical field h {c1}, then another one from the TSF to the BI at the
upper critical field h {c2}. We derive effective actions to describe the two topological phase transitions, then study the edge modes and the Majorana zero
modes inside a vortex core of the C=2 TSF near both h {c1}and h {c2}. We map out the local Berry Curvature distribution near both h {c1}and h {c2}.
We find a topological tri-critical point along h {c1}and conjecture that any topological transitions can only be odd order. We also study some bulk-Berry
curvature-edge-vortex correspondences.
1 We thank W. M. Liu for encouragements and acknowledge AFOSR FA9550-16-1-0412 for supports.
8:24AM E13.00003 Effect of Zeeman Field and Spin-Orbit Coupling on Fermi Gases in Optical
Lattices , HAIYANG ZHANG, HAI-CHAO LI, XIANGYU XIONG, GUO-QIN GE, Huazhong University of Science & Technology In this paper, we
study spin-orbit coupled Fermi gases with Zeeman field in optical lattices using the Bogoliubov-de Gennes equation and mean field theory in the two-channel
model. We analyze the results of two and single-channel models for different strengths of atom-molecule couplings, Zeeman field and spin-orbit couplings. We
find that in the broad resonance condition or the strength of Zeeman field is strong, the single-channel model can substitute the two-channel model without any
lack of accuracy. In contrast, a strong spin-orbit coupling suppresses the effect of a broad resonance and Zeeman field and the two-channel model cannot be
substituted in this limit. In the two channel model, we find that there is a peak of molecular fraction with increasing strength of the atom-molecule couplings.
Furthermore, it is found that Zeeman field plays a crucial role in polarizing spin of the Fermi atoms while the spin-orbit coupling suppresses the spin polarization
of the ultracold Fermi gases.
8:36AM E13.00004 Two-dimensional Fermi gas in spin-dependent magnetic fields1 , TAKAAKI ANZAI,
YUSUKE NISHIDA, Tokyo Institute of Technology Experimental techniques in ultracold atoms allow us to tune parameters of the system at will. In particular,
synthetic magnetic fields have been created by using the atom-light coupling and, therefore, it is interesting to study what kinds of quantum phenomena appear
in correlated ultracold atoms subjected to synthetic magnetic fields. In this work, we consider a two-dimensional Fermi gas with two spin states in spin-
dependent magnetic fields which are assumed to be antiparallel for different spin states [1]. By studying the ground-state phase diagram within the mean-field
approximation, we find quantum spin Hall and superfluid phases separated by a second-order phase transition. We also show that there are regions where the
superfluid gap parameter is proportional to the attractive coupling, which is in marked contrast to the usual exponential dependence. Moreover, we elucidate
that the universality class of the phase transition belongs to that of the XY model at special points of the phase boundary, while it belongs to that of a dilute
Bose gas anywhere else [2]. [1] M. C. Beeler et al., Nature 498, 201 (2013). [2] T. Anzai and Y. Nishida, in preparation.
1 International Research Center for Nanoscience and Quantum Physics, Tokyo Institute of Technology.
8:48AM E13.00005 A Semiclassical Treatment of Spin Currents for Dirac Particles in Rotating
Coordinates , ELIF YUNT, OMER FARUK DAYI, Istanbul Technical University Spin currents for Dirac particles in the presence of external electro-
magnetic fields and global rotation in both two and three dimensions is presented. The particle distributions are derived using the Boltzmann transport equation
with collision in the relaxation-time approximation. In the Boltzmann equation, we employ the matrix-valued semiclassical equations of motion established
in [1]. Spin currents are calculated within this semiclassical method which is based on the wave packet composed of positive energy solutions of the Dirac
equation. The Berry Curvature resulting from this wave packet contributes to the equations of motion. We comment on the pure spin current generation
in three dimensions, which is a main focus in the field of spintronics, by calculating the spin current and particle number densities associated with holes (or
antiparticles). [1] O. F. Dayi, E. Kilincarslan and E. Yunt, arXiv: 1605.05451
9:00AM E13.00006 Realization of uniform synthetic magnetic fields by periodically shaking

an optical square lattice1 , FERNANDO SOLS, CHARLES E. CREFFIELD, GREGOR PIEPLOW, Universidad Complutense de Madrid (Spain),
NATHAN GOLDMAN, Universite Libre de Bruxelles (Belgium) Shaking a lattice system, by modulating the location of its sites periodically in time, is a
powerful method to create effective magnetic fields in engineered quantum systems, such as cold gases trapped in optical lattices. However, such schemes are
typically associated with space-dependent effective masses (tunneling amplitudes) and non-uniform flux patterns. In this work [1] we investigate this phenomenon
theoretically, by computing the effective Hamiltonians and quasienergy spectra associated with several kinds of lattice-shaking protocols. A detailed comparison
with a method based on moving lattices, which are added on top of a main static optical lattice, is provided. This study allows the identification of novel
shaking schemes, which simultaneously provide uniform effective mass and magnetic flux, with direct implications for cold-atom experiments and photonics. [1]
C. E. Creffield, G. Pieplow, F. Sols, N. Goldman, New J. Phys. 18, 093013 (2016).
1 Work supported by MINECO (Spain) under Grant FIS2013-41716-P, by FRS-FNRS (Belgium), and by BSPO under PAI Project No. P7/18 DYGEST.
9:12AM E13.00007 Creating fractional quantum Hall states with atomic clusters using light-
assisted insertion of angular momentum1 , JUNYI ZHANG2 , Princeton University, JEROME BEUGNON3 , SYLVAIN NASCIMBENE4 ,
Laboratoire Kastler Brossel We describe a protocol to prepare clusters of ultracold bosonic atoms in strongly interacting states reminiscent of fractional
quantum Hall states. Our scheme consists in injecting a controlled amount of angular momentum to an atomic gas using Raman transitions carrying orbital
angular momentum. By injecting one unit of angular momentum per atom, one realizes a single-vortex state, which is well described by mean-field theory for
large enough particle numbers. We also present schemes to realize fractional quantum Hall states, namely, the bosonic Laughlin and Moore-Read states. We
investigate the requirements for adiabatic nucleation of such topological states, in particular comparing linear Landau-Zener ramps and arbitrary ramps obtained
from optimized control methods. We also show that this protocol requires excellent control over the isotropic character of the trapping potential.
1 ERC-Synergy grant UQUAM, ANR-10-IDEX-0001-02, DIM NanoK Atocirc project

2 This work was done in Laboratoire Kastler Brossel
3 College de France, ENS, UPMC, CNRS
4 College de France, ENS, UPMC, CNRS
9:24AM E13.00008 Stability of Emergent Kinetics in Optical Lattices with Artificial Spin-
Orbit Coupling , MENGSU CHEN, VITO SCAROLA, Virginia Tech Artificial spin-orbit coupling in optical lattices can be engineered to tune band
structure into extreme regimes where the single-particle band flattens leaving only inter-particle interactions to define many-body states of matter. Lin et al.
[Phys. Rev. Lett 112, 110404 (2014)] showed that under such conditions interactions lead to a Wigner crystal of fermionic atoms under approximate conditions:
no bandwidth or band mixing. The excitations were shown to possess emergent kinetics with fractionalized charge derived entirely from interactions. In this work
we use numerical exact diagonalization to study a more realistic model with non-zero bandwidth and band mixing. We map out the stability phase diagram of
the Wigner crystal. We find that emergent properties of the Wigner crystal excitations remain stable for realistic experimental parameters. Our results validate
the approximations made by Lin et al. and define parameter regimes where strong interaction effects generate emergent kinetics in optical lattices.
9:36AM E13.00009 Vortex dynamics in Bose-Einstein condensates with laser-induced spin-

orbit coupling , KENICHI KASAMATSU, Kindai Univ We study vortex dynamics in trapped two-component Bose-Einstein condensates with a
laser-induced spin-orbit coupling using the numerical analysis of the Gross-Pitaevskii equation. The spin-orbit coupling leads to three distinct ground-state
phases, which depend on some experimentally controllable parameters. When a vortex is put in one or both of the two-component condensates, the vortex
dynamics exhibits very different behaviors in each phase, which can be observed in experiments. These dynamical behaviors can be understood by clarifying the
stable vortex structure realized in each phase.
9:48AM E13.00010 Phase transitions and emergent gauge potentials in strongly interacting
spin-orbit coupled bosons1 , WILLIAM COLE, KHAN MAHMUD, JAY SAU, Condensed Matter Theory Center and Joint Quantum Institute,
University of Maryland, IAN SPIELMAN, Joint Quantum Institute, University of Maryland and National Institute of Standards and Technology We use DMRG
to map out the phase diagram of two-component spin-orbit coupled bosons in one spatial dimension with strong interactions. We locate phase transitions
varying the Rabi coupling and wavevector of the spin-orbit coupling as well as the interaction strength. We then focus our attention near the hard-core limit,
where we argue for a mapping to an effective model where density fluctuations see the spin texture as a gauge field. We discuss the experimental feasibility of
observing these phase transitions through direct imaging of spin domains.
1 This work is supported by JQI-NSF-PFC and the Alfred P. Sloan Foundation.
10:00AM E13.00011 Global quantum phase diagram of strongly interacting spinor bosons with
generic 2 dimensional spin-orbital couplings in a square lattice1 , FADI SUN, JINWU YE, Department of Physics
and Astronomy, Mississippi State University, MS, 39762, USA, WU-MING LIU, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Recently, there are ground breaking experimental advances in generating 2 dimensional spin-orbit coupling (SOC) for cold atoms in both continuum and optical
lattices. One typical experiment set-up is to load spinor bosons at integer fillings in an optical lattice subject to a 2d SOC. In the strong coupling limit, it leads
to the Rotated Ferromagnetic Heisenberg model (RFHM) which is a new class of quantum spin models to describe quantum magnetisms in cold atoms or some
materials with strong SOC. In a previous work, we investigate various quantum phenomena of the RFHM along a solvable line in the SOC parameter space. In
this talk, starting from the results achieved along the solvable line, we study the RFHM in the whole SOC parameter space. Its global phase diagram displays
many novel quantum phenomena such as masses generated from order from disorder mechanism, quantum commensurate (C) and In-commensurate (IC)
skyrmion phases, quantum Lifshitz C-IC transitions, spiral phases, metastable states, hysteresis, devil staircases and fractals, etc. Connections to the classical
Frenkel-Kontorowa (FK) model are explored. Implications to cold atom systems and so called Kitaev materials with SOC are discussed. Various intriguing
perspectives are outlined.
1 AFOSR FA9550-16-1-0412
10:12AM E13.00012 Spin-orbit coupled p-orbital bands1 , YAN-QI WANG, International Center for Quantum Materials,
School of Physics, Peking University, Beijing 100871, China We investigate novel phases for a 2D spin-orbit coupled bosonic p-orbital system based on recent
experiments. The orbital degree of freedom and spin-orbit coupling are shown to compete and bring about novel phases in the presence of interactions. We
develop a self-consistent method for bosons to solve the phase diagram, with the interesting topological features being discussed.
1 MOST, NSFC, Thousand-Young-Talent Program of China.
10:24AM E13.00013 Superfluidity in the absence of kinetics in spin-orbit- coupled optical

lattices1 , HOI-YIN HUI, Virginia Tech, YONGPING ZHANG, Shanghai University, CHUANWEI ZHANG, The University of Texas at Dallas, VITO
SCAROLA, Virginia Tech Recent experiments have succeeded in generating effective spin-orbit coupling for ultracold Bosons in optical lattices. These
systems offer the intriguing possibility of generating flat bands when a Zeeman field of suitable strength is applied. In this talk I will discuss possible interesting
states that could emerge in such flat band systems. In particular, the fate of superfluidity in the absence of kinetics will be investigated by explicitly constructing
a tight-binding model, followed by an unbiased numerical treatment. We find that novel superfluid states can arise entirely from interactions operating in
quenched kinetic energy bands, thus revealing a distinct and unexpected boson condensation mechanism.
1 AFOSR (FA9550-15-1-0445), ARO (W911NF-16-1-0182), ARO (W911NF-12-1-0334) and NSF (PHY-1505496)
10:36AM E13.00014 Charge and spin correlations in the 2D Hubbard model realized with
ultracold atoms , EHSAN KHATAMI, San Jose State University, LAWRENCE W. CHEUK, MATTHEW A. NICHOLS, KATHERINE R. LAWRENCE,
MELIH OKAN, HAO ZHANG, MIT, NANDINI TRIVEDI, The Ohio State University, THEREZA PAIVA, Universidade Federal do Rio de Janeiro, MARCOS
RIGOL, The Pennsylvania State University, MARTIN W. ZWIERLEIN, MIT Site-resolved observation of charge and spin correlations in the two-dimensional
Fermi-Hubbard model realized with ultracold atoms has recently been accomplished [1]. It has been found that at large doping, nearest-neighbor correlations
between singly charged sites are negative, revealing the formation of a correlation hole, the suppressed probability of finding two fermions near each other. Also,
as the doping is reduced, the correlations become positive, signaling strong bunching of doublons and holes. Highly-precise results from numerical linked-cluster
expansions and quantum Monte Carlo simulations have played an important role in the accurate characterization of the system and the interpretation of the
experimental results. Here, we highlight some of the important new numerical results for the spin and charge correlations of the Hubbard model for various
interaction strengths and across doping regimes. [1] Cheuk et al., Science 353, 1260 (2016)
10:48AM E13.00015 Quantum phases of the one-dimensional extended Bose-Hubbard model
with spin-orbit coupling1 , DAVID FEDER, University of Calgary, FAROKH MIVEHVAR, Universitat Innsbruck Quantum phases of the
one-dimensional two-component Bose-Hubbard model with local and nearest-neighbor interactions, spin-orbit coupling, and a transverse magnetic field are
explored within a zero-temperature mean-field theory. The interplay of kinetic and interaction energies yields Mott insulator, density wave, superfluid, and
supersolid phases for either spin component. With nearest-neighbor interactions one obtains states that are supersolid in one spin component but insulating in
the other. Spin-orbit and spin-polarizing terms yield a supersolid phase with antiferromagnetic spin order coupled to a density wave. The results indicate that
spin-orbit interactions can drive two-component lattice gases into novel quantum phases.
1 Thiswork was supported by the Natural Sciences and Engineering Research Council of Canada, Alberta Innovates Technology Futures, and the Austrian
Science Fund Project No. I1697-N27

Session E14 GSNP: Symmetries, Spatiotemporal Patterns and Synchronization 273 - Takashia
Nishikawa, Northwestern University
8:00AM E14.00001 Symmetric States Requiring System Asymmetry in Oscillator Networks1 ,

ADILSON MOTTER, Northwestern University Spontaneous synchronization has long served as a paradigm for behavioral uniformity that can emerge from
interactions in complex systems. When the interacting entities are identical and their coupling patterns are also identical, the complete synchronization of the
entire network is the state inheriting the system symmetry. As in other systems subject to symmetry breaking, such symmetric states are not always stable. In
this presentation, I will report on our discovery of the converse of symmetry breakingthe scenario in which complete synchronization is not stable for identically
coupled identical oscillators but becomes stable when, and only when, the oscillator parameters are judiciously tuned to nonidentical values, thereby breaking
the system symmetry to preserve the state symmetry. Aside from demonstrating that diversity can facilitate and even be required for uniformity and consensus,
this suggests a mechanism for convergent forms of pattern formation in which initially asymmetric patterns evolve into symmetric ones.
1 Joint with Takashi Nishikawa. Supported by the Simons Foundation through Award No. 342906 and ARO through Grant No. W911NF-15-1-0272.
8:36AM E14.00002 Symmetries and stability of chimera states in small, globally-coupled net-
works , JOSEPH D. HART, Department of Physics, University of Maryland, College Park, KANIKA BANSAL, Department of Mathematics, University
at Buffalo, SUNY, NY & US Army Research Laboratory, Aberdeen Proving Ground, MD, THOMAS E. MURPHY, Department of Electrical and Computer
Engineering, University of Maryland, College Park, RAJARSHI ROY, Department of Physics, University of Maryland, College Park It has recently been
demonstrated that symmetries in a networks topology can help predict the patterns of synchronized clusters that can emerge in a network of coupled oscillators.
This and related discoveries have led to increased interest in both network symmetries and cluster synchronization. In parallel with these discoveries, interest
in chimera statesdynamical patterns in which a network separates into coherent and incoherent portionshas grown, and chimeras have now been observed
in a variety of experimental systems. We present an opto-electronic experiment in which both chimera states and synchronized clusters are observed in a small,
globally-coupled network. We show that the symmetries and sub-symmetries of the network permit the formation of the chimera and cluster states. A recently
developed group theoretical approach enables us to predict the stability of the observed chimera and cluster states, and highlights the close relationship between
chimera and cluster states as belonging to the broader phenomenon of partial synchronization.
8:48AM E14.00003 Experimental observation of spiral wave chimeras in coupled chemical

oscillators , JAN TOTZ, Technische Universitt Berlin, KENNETH SHOWALTER, West Virginia University, HARALD ENGEL, Technische Universitt
Berlin I will present a versatile setup based on optically coupled catalytic micro-particles, that allows for the experimental study of synchronization patterns in
very large networks of relaxation oscillators under well-controlled laboratory conditions. In particular I will show our experimental observation of the spiral wave
chimera, predicted by Kuramoto in 2003. This pattern features a wave rotating around a spatially extended core that consists of phase-randomized oscillators.
We study its existence depending on coupling parameters and observe a transition to incoherence via core growth and splitting. The spiral wave chimera is likely
to play a role in cardiac and cortical cell ensembles, as well as in cilia carpets.
9:00AM E14.00004 Chimera states in 1 and 2 dimensions in a 5th order FitzHugh-Nagumo

model , ANDREA WELSH, FLAVIO FENTON, Georgia Institute of Technology The FitzHugh-Nagumo model is a simple, two variables model used as a
quantitative description of the dynamical behavior of an excitable neuron and of other excitable systems. This model uses one variable to mimic the membrane
potential and a second variable for recovery of excitability and has become a central example in reaction-diffusion systems. Typical solutions for this model
are stable oscillations or excitations depending on parameters. By converting the 3rd order reaction term to a 5th order, we are able to induce oscillations or
excitation states depending only on initial conditions. In this talk we present first results of this new system with chimera states, the coexistence of coherence
and incoherence which are already studied in coupled oscillator systems, in one dimensional cables and rings, and in two dimensional grids representing tissues.
9:12AM E14.00005 Control of traveling localized spots1 , STEFFEN MARTENS, JAKOB LBER, HARALD ENGEL,
Technische Universitat Berlin, Institut fur Theoretische Physik, 10623 Berlin, Germany, CHRISTOPHER RYLL, FREDI TRLTZSCH, Technische Universitat
Berlin, Institut fur Mathematik, 10623 Berlin, Germany Besides traveling waves, moving localized spots represent yet another important class of self-organized
spatio-temporal structures in non-equilibrium dissipative systems. In this talk, we present two different approaches to guide localized spots along a pre-given
trajectory. First, an analytical solution for the control being an open-loop control is proposed which attempts to shift the spots center of mass according to
a given protocol of movement without disturbing its profile [J. Lober and H. Engel, PRL 112, 148305; J. Lober, PRE 89, 62904]. The control signal is expressed
in terms of the uncontrolled spot profile and its propagation velocity; rendering detailed informations about the reaction kinetics unnecessary. Secondly, optimal
control with Tikhonov regularization is used. Noteworthy, both control schemes coincide for vanishing regularization term. In particular, our analytic control is
an excellent initial guess for the numerical solution of optimal control problems; thereby achieving a substantial computational speedup [C. Ryll et al., Control
of Self-Organizing Nonlinear Systems (Springer, Berlin-Heidelberg, 2016)].
1 German Science Foundation DFG through the SFB 910 Control of Self- Organizing Nonlinear Systems
9:24AM E14.00006 Synchronization in Random Pulse Oscillator Networks , KEVIN BROWN, Departments
of Biomedical Engineering, Physics, Chemical and Biomolecular Engineering, and Marine Sciences, University of Connecticut, Storrs, CT, ANN HERMUNDSTAD,
Howard Hughes Medical Institute, Janelia Farm Research Campus Motivated by synchronization phenomena in neural systems, we study synchronization of
random networks of coupled pulse oscillators. We begin by considering binomial random networks whose nodes have intrinsic linear dynamics. We quantify
order in the network spiking dynamics using a new measure: the normalized Lev-Zimpel complexity (LZC) of the nodes spike trains. Starting from a globally-
synchronized state, we see two broad classes of behaviors. In one (temporally random), the LZC is high and nodes spike independently with no coherent
pattern. In another (temporally regular), the network does not globally synchronize but instead forms coherent, repeating population firing patterns with low
LZC. No topological feature of the network reliably predicts whether an individual network will show temporally random or regular behavior; however, we find
evidence that degree heterogeneity in binomial networks has a strong effect on the resulting state. To confirm these findings, we generate random networks
with independently-adjustable degree mean and variance. We find that the likelihood of temporally-random behavior increases as degree variance increases. Our
results indicate the subtle and complex relationship between network structure and dynamics.
9:36AM E14.00007 Experimental Network Dynamics: Symmetries and Synchronization Pat-

terns , RAJARSHI ROY, IPST, University of Maryland College Park There are many challenges for experimental scientists to explore in the field of network
dynamics, not the least of which is to find suitable platforms for quantitative observations to test new ideas and concepts in this rapidly evolving field. Three
central challenges are (a) How does one gather data efficiently and precisely from the networks small and large to investigate aspects that do not merely confirm
predictions from numerical simulations? (b) Can we design experimental systems with their heterogeneities and noise sources well enough to test predictions
from idealized models and yet reveal unanticipated surprises? (c) How do we interweave theory, numerical simulations and experiments so that they complement
each other and lead us to deeper understanding of the basic principles of network dynamics and motivate us to develop new applications? We describe how
experimenters and theoreticians can interact to advance our understanding of the effects of symmetries on network dynamics. Experiments which probe the
existence and stability of synchronization patterns that reveal themselves in experiments and connect concepts from group theory, stability analysis and test the
numerical modeling of deterministic and stochastic systems will be used to illustrate these ideas.
10:12AM E14.00008 Optimizing Synchronization Stability of the Kuramoto Model in Complex

Networks and Power Grids1 , BO LI, K. Y. MICHAEL WONG, Hong Kong Univ of Sci & Tech Maintaining the stability of synchronization
state is crucial for the functioning of many natural and artificial systems. For the Kuramoto model on general weighted networks, the synchronization stability,
measured by the dominant Lyapunov exponent at the steady state, is shown to have intricate and nonlinear dependence on the network topology and the
dynamical parameters. Specifically, the dominant Lyapunov exponent corresponds to the algebraic connectivity of a meta-graph whose edge weight depends
nonlinearly on the steady states. In this study, we utilize the cut-set space (DC) approximation to estimate the nonlinear steady state and simplify the calculation
of the stability measure, based on which we further derive efficient algorithms to optimize the synchronization stability. The properties of the optimized networks
and application in power grid stability are also discussed.
1 This work is supported by a grant from the Research Grant Council of Hong Kong (grant numbers 605813 and 16322616).
10:24AM E14.00009 Improving synchronization via local rewiring in networks of Kuramoto

oscillators , LIA PAPADOPOULOS, JASON KIM, DANIELLE BASSETT, University of Pennsylvania Synchronization of non-identical oscillators
coupled through complex networks is an important example of collective behavior, and many studies examine how the architecture of interactions shapes
synchronization patterns. Here, we focus on adaptive networks, where the structure of the underlying network changes in response to the node dynamics. In
particular, we use the Kuramoto model to investigate how via a local rewiring rule, an initially random network converges to a topology that supports improved
synchronization. The adaptation strategy preserves the total number of edges, and depends only on instantaneous, pairwise phase differences of neighboring
nodes. In the case of binary, undirected networks, a local rule that preserves connections between more desynchronized oscillators, and that breaks and
rewires connections between more in phase oscillators, can improve synchronization. Furthermore, in line with results from studies on optimal synchronization,
throughout adaptation the Laplacian spectra and the relationship between its eigenvectors and the intrinsic frequencies undergo specific changes. Finally, we
find that after sufficient adaptation, the resulting network exhibits degree - frequency and frequency - neighbor frequency correlations that have been associated
with explosive synchronization transitions. By considering the interplay between structure and dynamics, this work helps elucidate a mechanism through which
emergent phenomena can arise in complex systems.
10:36AM E14.00010 Model of photoinduced structural change induced by THz pulse irradi-
ation , KUNIO ISHIDA, Utsunomiya Univ, KEIICHIRO NASU, Institute of Materials Strucutre Science, KEK, Japan Recently intense optical pulses
with THz frequency have been obtained, and it is of interest to study the effect of irradiated THz pulses on electronic systems. We theoretically study the
photoinduced cooperative dynamics triggered by irradiation of THz pulses. We employed a model of two-level localized electrons coupled with an optical phonon
mode taking into account the nonadiabaticity of the electron dynamics, and solved the time-dependent Schrodinger equation numerically. We consider the
cases in which the THz pulses create phonons near the surface of the system, and pursue the electronic transitions induced by the propagation of the phonons.
We found that they are able to induce excited-state domain growth, and that the interference between them plays an important role in the growth dynamics.
Hence, the domain growth is affected by the geometry of the surface of the system, which is different from the photoinduced structural change by visible/UV
pulses. We also show that the nonadiabatic/adiabatic electronic transitions should be taken into account though the domain growth mainly proceeds on the
ground-state potential energy surfaces(PESs). In other words, the energy level/structure of excited-state PESs are relevant to the domain-growth dynamics.
10:48AM E14.00011 Self-organized criticality with synchrony and self-breaking phenomena ,

JONG-HA JEON, PILWON KIM, Ulsan Natl Inst of Sci & Tech Self-organizing and spontaneous breaking are seemingly opposite phenomena, and hardly
captured in a single model. We develop a second order Kuramoto model 1 2 with relative damping(friction) which shows frequency locking together with
spontaneous synchrony breaking. As the oscillators are synchronizing in frequency, the relative friction decreases accordingly, eventually making the system
marginally stable. In the regime that the interacting force and the damping ratio are of same order, the dynamic behaviors of the oscillators alternate irregularly
through the process between synchronization, formation-breaking, and reorganization. Especially when the oscillators are maintaining frequency locking, the
systems reaction against a random external perturbation shows a power-law distribution, which is another evidence of self-organized criticality3 inherited in the
system
1 F. D orfler and F. Bullo, On the critical coupling for Kuramoto oscillators , May. 2011. Available at https://arxiv.org/pdf/1011.3878 .
2 Y.-P.Choi, S.-Y. Ha, and S.-B. Yun, Complete synchronization of Kuramoto oscillators with finite inertia, Physica D, 240, 32-44 (2011)
3 Steven H. Strogatz. Exploring complex networks, Nature 410, 268-276 (2001).

Session E15 GSNP: Extreme Mechanics 274 - Bryan Chen, University of Massachusetts Amherst
8:00AM E15.00001 Thermal stiffening of 2D elastic ribbons1 , DUANDUAN WAN, Univ of Michigan - Ann Arbor,
MARK BOWICK, Syracuse University, DAVID NELSON, Harvard University We use molecular dynamics to study the vibration of a thermally fluctuating
2D atomically-thin elastic membrane clamped at both ends. We identify the eigenmodes from peaks in the frequency domain of the time-dependent height
and track the dependence of the eigenfrequency of a given mode on the bending rigidity of the membrane, taking care also of the subtle effects of thermal
contraction in generating a tension. We find that the effective bending rigidity tends to a constant as the bare bending rigidity vanishes, supporting theoretical
arguments that the macroscopic bending rigidity of the membrane as a whole arises from a strong renormalization of the microscopic bending rigidity. In the
situation of one end clamped, we observe three phases: a crumpled phase, a phase of vibrating about the z=0 plane where the membrane initially lies, and a
spontaneous symmetry breaking phase of vibrating about a tilt plane in the upper or lower half space.
1 This research was supported by the NSF under grant DMREF 7454419 and by the Syracuse Soft Matter Program.
8:12AM E15.00002 Flutter-Limited Reconfiguration of a Flat Plate Bending in a Fluid Flow1

, FREDERICK GOSSELIN, FABIEN SANSAS, AVIRAL PRAKASH, AWAN BHATI, ERIC LAURENDEAU, Ecole Polytechnique de Montreal Plants rely on
their flexibility to change form and reduce their drag when subjected to fluid flow. Flexibility allows plants to reconfigure and reduce their drag, however it is
well known that flexibility can also lead to a loss of stability and thus increased dynamical loads. Fluttering flags are a good example. In the present work,
we consider the limitation to reconfiguration brought by a dynamic loss of stability in constant uniform flow. To understand the trade-off that flexibility brings
to real plants in terms of drag reduction and loss of stability, we study an idealised two-dimensional system: a beam clamped at its centre and subjected to
a normal flow. We combine wind tunnel experiments and numerical simulations to study how the beam bends in the flow statically when the flow velocity is
increased until a critical value is reached and the beam starts fluttering. We observe the competition between reconfiguration and flutter in flat plates in a wind
tunnel. We also adopt a computational approach coupling an ALE finite volume aerodynamics code to a finite difference solution of the large deformation beam
equation. We find that for a lighter structure in a heavier fluid, the critical velocity is higher and more reconfiguration is possible without reaching an instability.
1 NSERC
8:24AM E15.00003 Over-damped elastic snap-through , MICHAEL GOMEZ, DEREK E. MOULTON, DOMINIC
VELLA, Mathematical Institute, University of Oxford Elastic snap-through occurs when a system is in an equilibrium state that either disappears or becomes
unstable as a control parameter varies. The switch from one state to another is generally rapid and hence is used to generate fast motions in biology and
engineering. While the conditions under which simple elastic objects undergo snap-through have been reasonably well studied, how fast snapping happens is
much less well understood. Recently, it has been shown that snap-through can be subject to critical slowing down near the snapping transition, so that the
dynamics may be slow even in the absence of viscous damping. Here, we study the interaction of snap-through with the flow of a viscous fluid. We begin by
showing how snap-through may be used to create a channel whose hydraulic conductivity changes discontinuously in response to fluid flow. We then study the
dynamics of snap-through for an elastic element embedded in a viscous fluid, which is typical of pull-in instabilities in micro-electromechanical systems (MEMS).
8:36AM E15.00004 Crumpling in densely perforated membranes1 , DAVID YLLANES, Syracuse University,
MARK BOWICK, Syracuse University and KITP An outstanding problem in the statistical mechanics of two-dimensional membranes is a predicted crumpling
transition when the bending stiffness is of the order of kT (i.e., at a temperature much higher than the experimentally accessible regime). We propose a
mechanism to tune this transition by modifying the bending stiffness of a graphene sheet through geometry. We have carried out extensive molecular dynamics
simulations of perforated sheets with a dense array of holes and observed that the transition can be tuned by the fraction of removed area. The dependence of the
transition point on the removed area is very strong but not sensitive to the particular arrangement of the holes. In addition, we have found that anisotropic arrays
of holes produce two transition temperatures. The lower transition temperature corresponds to crumpling in only one dimension, along the easier axis, before
the sheet crumples completely. The first anisotropic crumpling occurs at a significantly lower temperature and, therefore, adjusting the degree of anisotropy in
the perforations may help bridge the gap to the experimentally accessible regime.
1 This research was supported by the NSF through the DMREF grant DMR-1435794 and DMR-1435999
8:48AM E15.00005 Wrinkling of floating monoatomic graphene sheets1 , HERVE ELETTRO, FRANCISCO
MELO, Universidad de Santiago de Chile, SOFT MATTER RESEARCH AND TECHNOLOGY CENTER (SMAT-C) TEAM Graphene is a carbon-based
honeycomb structure only one atom thick that combines exceptional thermal, electrical, optical and mechanical properties. Whereas conventional bulk and
thin film materials have been studied extensively, the key mechanical behavior of 2D materials (cracking, folding) are barely explored, mainly due to complexity
of manipulation. Reaching quantitative understanding of these phenomena will prove valuable to the production of high-quality graphene at industrial scale,
applicable in a wide range of technologies such as wearable bio-sensors and supercapacitors. In that state of mind, we investigate the complex behavior
of graphene under compression and bending in a free-floating configuration. This adaptative support allows study of graphene intrinsic properties both at
large and local scales. We have optimized preparation protocols for production of few defects mm scale floating samples. We use capillary confinement and
micromechanical indentation to induce wrinkling, folding and tearing of monoatomic graphene sheets. Graphene samples are characterized by high-resolution
optical microscopy combined with confocal Raman analysis to assess its physical quality and monoatomic thinness. Our results show exciting insights into the
unique mechanics of 2D membranes.
1 We acknowledge support from the chilean ministry of science Fondecyt/Conycit.
9:00AM E15.00006 hyperbolic tearing path in brittle sheets , BENOIT ROMAN, PMMH
(CNRS/ESPCI/UPMC/UDIderot), ALEJANDRO IBARRA, FRANCISCO MELO, Departamento de Fsica, Universidad de Santiago de Chile Thin sheets
are prone to bend out-of-plane when they are torn. Although non-linear plate elasticity is very diffcult to combine with fracture mechanics, experiments show
that the fracture trajectory is very robust in brittle thin sheets, with oscillating, converging or spiral geometry. Here we show how simple arguments can be used
to explain the fracture trajectory, considering anisotropic properties of the material.
9:12AM E15.00007 Capillarity-induced phase separation in silicone elastomers and its conse-
quence in droplet sliding dynamics , AURELIE HOURLIER-FARGETTE, ARNAUD ANTKOWIAK, SEBASTIEN NEUKIRCH, Institut
Jean Le Rond dAlembert, UPMC Beyond the importance of understanding the motion of droplets on stiff surfaces, the recent development of soft materials
has lead to a growing interest for capillarity problems where soft interfaces and supports come into play. Silicone elastomers are easy-to-make substrates, used
in various research fields such as microfluidics, or elastocapillarity where experiments on slender bendable structures or thick soft substrates are performed.
Here we focus on the dynamics of water-glycerol mixture droplets sliding down plates of such silicone elastomers, highlighting an unexpected behavior: we
observe successively two sliding regimes with different constant speeds, and a sharp transition between them. We show that this behavior is due to the water
droplet extracting uncrosslinked oligomers from the silicone elastomer through a capillarity-induced phase separation at the triple line. We further investigate
the dynamics of this phase separation and its consequences on the wetting properties of the system.
9:24AM E15.00008 Animating Soft Matter with the Elastic Leidenfrost Effect1 , SCOTT WAITUKAITIS,
MARTIN VAN HECKE, Leiden University and AMOLF, ANTON SOUSLOV, Leiden University, CORENTIN COULAIS, AMOLF and Leiden University, ANTAL
ZUIDERDUIN, Leiden University Liquid droplets near hot surfaces dont boil, but instead float on a cushion of vapor created beneath them. This is the
Leidenfrost Effect, and while it is well-studied for liquids and even hard solids such as dry ice, nothing is known about the behavior of soft solids under such
conditions. I will show how this leads to a new phenomenon: the Elastic Leidenfrost Effect. By dropping hydrogel spheres onto a hot substrate, we observe
not hovering, but instead sustained bouncing dynamics accompanied by violent screeching. With a variety of experimental techniques, I will show that the
underlying physics of both the bouncing and the screeching relies on the coupling between vaporization and elastic deformation. Beyond the Leidenfrost Effect,
this phenomenon unearths the broader concept of coupling activiation to deformation in soft materials and promises to impact fields ranging from granular
physics and active matter to microfluidics and metamaterials.
1 This research is supported by an NWO Veni Grant.
9:36AM E15.00009 Bifurcations of anisotropic rods and strips. , TIAN YU, JAMES HANNA, Virginia Tech
Elastic strips with end constraints on position and orientation have a rich landscape of equilibria. This is a simple system in which complex results emerge
from the competition between twist and writhe induced by global constraints. We compare experiments on strips of several widths with solutions of anisotropic
Kirchhoff rod equations obtained by numerical continuation, and find that the latter naive model captures much of the bifurcation behavior of the real strips.
9:48AM E15.00010 Ribbons of Infinite Length1 , GABRIELA JARAMILLO, SHANKAR VENKATARAMANI, Univ of Arizona
In recent years there has been a growing interest in the different ribbon configurations obtained after subjecting thin strips of acetate to tension and twist.
In the work of Chopin J. et all, the case of a ribbon with clamped edges is studied and a phase diagram is obtained with a plethora of possible shapes ranging
from helicoids to ribbon crystals. A natural question is then to ask if the boundary conditions promote some of the shapes seen in this diagram. To tackle this
question we isolate the effects of the clamped edges by considering infinitely long ribbons. Our analysis suggests that in this case the preferred shape will be a
spiral (or cylindrical) configuration. Similar results have been found in recent experiments involving ribbons subjected to similar loading conditions, but which
are clamped only on a small region near the center line.
1 This material is based upon work supported by the National Science Foundation under Award No. DMS 1503115
10:00AM E15.00011 Elasticity and Fluctuations of Incompatible Nanoribbons1 , DORON GROSSMAN,

ERAN SHARON, Racah Institute of Physics, Hebrew University, Jerusalem., HAIM DIAMANT, Raymond and Beverly Sackler School of Chemistry, Tel Aviv
University, Tel Aviv. Geometrically incompatible ribbons are ubiquitous in nature, from the growing of biological tissues, to self assemblies of peptides and
lipids. These exhibit unusual characteristics such shape bifurcations, and abnormal mechanical properties. When considering nano and micro ribbons, thermal
fluctuations convert these properties into nontrivial statistics. We derive a reduced quasi-one-dimensional theory, which describes a wide range of incompatible
elastic ribbons, and can be integrated into statistical mechanics formalism. Using it, we compute equilibrium configurations and statistical properties of two
types of incompatible ribbons, with experimental significance: ribbons with positive spontaneous curvature, and ribbons with negative spontaneous curvature.
The former, above a critical width, has a continuous family of degenerate configurations. In turn this causes the ribbons to behave as a random coils. The
latter, however, exhibits a twisted-to-helical transition at a critical width, and behaves as an abnormal coil. Its persistence length is non-monotonic in the
ribbon width and vanishes at a critical width, with principal modes of deformation different than compatible ribbons. Measurements of twisted ribbons made
of chiral peptides, confirm some predictions of the model.
1 European Research Council SoftGrowth project and The Harvey M. Kruger Family Center of Nanoscience and Nanotechnology

Session E16 GSOFT: Liquid Crystals III & Membranes, Vesicles and Miscelles I 275 - Cheol Park,
University of Colorado
8:00AM E16.00001 Spontaneous emergence of twist and formation of monodomain in lyotropic

chromonic liquid crystals confined to capillaries. , JINXIN FU, KARTHIK NAYANI, JUNG OK PARK, MOHAN SRINIVASARAO,
Georgia Institute of Technology Unlike conventional nematics, lyotropic chromonic liquid crystals are notoriously hard to align. We report on the homogeneous
planar alignment of Sunset Yellow in a flat rectangular capillary. Remarkably, the in-plane director aligns perpendicular to the long axis of the rectangular capillary
resulting in a counterintuitive configuration. We rationalize the evolution of this configuration from a metastable doubly-twisted configuration by considering
the coupling of the curvature of the edges of the rectangle to the Frank free energy via the saddle-splay contribution. In contrast, for a square capillary, the
doubly-twisted configuration is the final ground state. Using a simple scaling argument, we show that the aspect ratio of the confining geometry determines the
ground state.
8:12AM E16.00002 Chiral amplification and sensing of chirality with lyotropic chromonic liquid
crystals. , MOHAN SRINIVASARAO, JUNG OK PARK, JINXIN FU, KARTHIK NAYANI, RUI CHANG, Georgia Institute of Technology Due to the
anisotropic elastic properties of lyotropic chromonic liquid crystals (LCLCs), a spontaneously twisted chiral structure has been reported in the achiral LCLCs
system under cylindrical confinement. It is found that the handedness of chirality could be biased with a minute amount of a chiral additive. The entire system
becomes homochiral and takes on the handedness of the additive. When 1% by weight of L-glutamic acid was added to LCLCs in a cylinder, the LCLC
sbecomes homochiral and possesses giant optical rotation. We explore the mechanism for this based on the sergeants-and-soldiers and the majority-rule
principles known for organic molecular systems.
8:24AM E16.00003 Configurational changes in chromonic tactoids upon the addition of

polyethylene glycol and salt , RUI CHANG, KARTHIK NAYANI, JINXIN FU, ELSA REICHMANIS, JUNG OK PARK, MOHAN SRINI-
VASARAO, Georgia Institute of Technology Lyotropic chromonic liquid crystals differ from conventional nematics in that the aggregation process of the
plank-like molecules is affected by temperature, concentration, and additives. We study the effects of adding neutral polymer and ionic additives on the aggre-
gation behavior by observing the optical textures of chromonic tactoids. When the aggregates are short, tactoids exhibit the well-known bipolar configuration
with the two boojums at the poles. Longer aggregates increase the splay energy close to the boojums and drive an achiral symmetry-breaking transformation.
The tactoids then conform to twisted bipolar and escaped-concentric configurations to relieve splay energy via twist and bend distortions. Neutral polymers and
ionic additives significantly change the tactoid configurations. The fraction of escaped-concentric tactoids and the twist angle of twist bipolar tactoids increase
with the addition of polyethylene glycol (PEG). The condensing effect of PEG elongates the aggregates and facilitates the formation of twist bipolar and escape
concentric tactoids. The effects of NaCl on the tactoidal configuration depend on both sample and salt concentrations. The configurational transformation is
rationalized by the screening of electrostatic repulsion by NaCl.
8:36AM E16.00004 Toward molecular engineering of liquid crystal elasticity: a predictive
study of nCB homologues , HYTHEM SIDKY, JONATHAN WHITMER, Univ of Notre Dame The difficulties associated with laboratory
measurement of elastic constants present computational methods as an attractive option for understanding the elastic properties of new molecules. Free energy
perturbation (FEP) has emerged as a powerful and effective method to obtain liquid crystal elasticities from molecular simulation. However, to date, this method
has only been applied to coarse-grained models. Here, we extend this method to the in silico measurement of molecular 5CB and its homologues, obtained from
simulation using a combination of FEP methods. This represents a milestone in material property prediction and lays the foundation for computationally-guided
molecular design of novel mesogenic compounds.
Thermomigration and Thermal Convection in Freely-Suspended Smectic Liquid Crystal Films and Bub-
8:48AM E16.00005 Temperature-gradient-induced1 , CHEOL PARK, MATT GL
Physics Department and Soft Materials Research Center, University of Colorado, TORSTEN TRITTEL, RALF ST
Magdeburg, Germany Freely-suspended smectic films of sub-micrometer thickness and lateral extensions of sever
driven migration and convection in the film plane. Film experiments were performed during the 6 minute microgravit
(Texus 52, launched April 27, 2015). We have found an attraction of the smectic material towards the cold edge of t
the Soret effect. This process is reversed when this edge is heated up again. Thermal convection driven by two ther
even at temperature gradients up to 10 K/mm, with thermally driven convection only setting in when the hot pos
nematic phase. The Observation and Analysis of Smectic Islands in Space (OASIS) flight hardware was launched on
smectic bubbles were carried out on the International Space Station using four different smectic A and C liquid cry
We observed that smectic islands on the surface of the bubbles migrated towards the colder part of the bubble in a
1 This
work was supported by NASA Grant No. NNX-13AQ81G, by the Soft Materials Research Center under
bles in Microgravity and No. DMR-1420736, and by DLR Grants 50WM1127 and 50WM1430.
9:00AM E16.00006 Measurements of Translational and Rotational Mobilities of Inclusions

near a Boundary in TiltedFreely-Suspended Smectic Liquid Crystal Films1 , IAN CADENHEAD, ADAM
GREEN, CHEOL PARK, MATT GLASER, JOE MACLENNAN, NOEL CLARK, Physics Department and Soft Materials Research Center, University of Colorado
Freely-suspended liquid crystal films serve as an excellent model system for investigating two-dimensional hydrodynamics, including the study of inclusion
mobilities near fixed boundaries. We present experimental measurements using digital video microscopy of the translational and rotational mobilities of smectic
islands near the boundary of a rectangular smectic A film a few molecular layers thick. The islands are thicker, circular domains that behave as large particles
embedded in the film. Tilting the film causes the islands to drift under gravity. Measuring the diffusion and velocities of these islands allows us to extract the
translational and rotational mobilities of the inclusions as a function of distance from the film boundary. The results are compared to Saffman-Delbruck theory
using the general approach of Levine and MacKintosh.
1 This work was supported by NASA Grant No. NNX-13AQ81G, and NSF MRSEC Grants No. DMR-0820579 and DMR-1420736.
9:12AM E16.00007 Layer Dynamics in Free Standing Membranes of Smectic Liquid Crystals1
, SHOKIR PARDAEV, ZEINAB PARSOUZI, ALAN BALDWIN, JAMES GLEESON, Department of Physics, Kent State University, ANTAL JAKLI, CPIP
and Liquid Crystal Institute, Kent State University, SAMUEL SPRUNT, Department of Physics, Kent State University We studied the layer dynamics of
free-standing smectic liquid crystal membranes with particular focus on the surface parameters that control these dynamics. Photon correlation spectroscopy
reveals the contribution of distinct under- and overdamped processes. The frequency and damping rate of the former scale with scattering wavenumber in a
manner that can be explained by the effect of a surface elastic constant (associated with gradients in surface tension) in addition to the average surface tension.
The damping is shown to be quite sensitive to the presence of an atmosphere surrounding the film. The dispersion of the overdamped mode, observed in
sufficiently thick films, can be explained as a composite of a surface elastic mode (hydrodynamic mode) and surface molecular tilt (non-hydrodynamic mode).
1 We acknowledge support from NSF grant DMR-1307674
9:24AM E16.00008 A chiral minimal surface from space group symmetries , SHASHANK MARKANDE,
School of Physics, Georgia Institute of Technology, Atlanta, Georgia, GERD E. SCHRODER-TURK, School of Engineering and IT, Mathematics and Statistics,
Murdoch University, Murdoch, Australia, VANESSA ROBINS, Applied Mathematics, Research School of Physics and Engineering, The Australian National
University, Canberra, Australia, ELISABETTA A. MATSUMOTO, School of Physics, Georgia Institute of Technology, Atlanta, Georgia Triply periodic
minimal surfaces form the interface between bicontinuous structures in diblock copolymers and lipid bilayers in the membranes of certain organelles. Here we
study a one parameter family of chiral triply periodic minimal surfaces which partition space into two disjoint regions, enclosing a quartz network on one side and
its dual qzd network on the other. The three dimensional orbifold of the underlying space group, P 62 22, is used to analyze the symmetries of the surface. The
symmetry elements combined with the flat points of the surface are used to obtain a regular parametrization known as the Weierstrass-Ennepper representation.
9:36AM E16.00009 Stimuli-responsive cellulose-based nematogels , QINGKUN LIU, IVAN SMALYUKH, University
of Colorado at Boulder Physical properties of composite materials can be pre-engineered by controlling their structure and composition at the mesoscale.
Yet, approaches for achieving this are limited and rarely scalable. We introduce a new breed of self-assembled nematogels formed by an orientationally ordered
network of thin cellulose nanofibers infiltrated with a thermotropic nematic fluid. The interplay of orientational ordering within the nematic network and that
of the small-molecule liquid crystal around it yields a composite with highly tunable optical properties. By means of combining experimental characterization
and analytical modeling, we demonstrate sub-milisecond electric switching of transparency and also facile response of the composite to temperature changes
and light illumination. Finally, we discuss a host of potential technological uses of these self-assembled nematogel composites, ranging from smart and privacy
windows to novel flexible display modes.
9:48AM E16.00010 Computerized Liquid Crystal Phase Identification by Neural Networks

Analysis of Polarizing Microscopy Textures , ZOLTAN KARASZI, ANDREW KONYA, Doctorate student, FEODOR DRAGAN,
ANTAL JAKLI, Professor, CPIP/LCI & CS DEPT. OF KENT STATE UNIVERSITY COLLABORATION Polarizing optical microscopy (POM) is traditionally
the best-established method of studying liquid crystals, and using POM started already with Otto Lehman in 1890. An expert, who is familiar with the science of
optics of anisotropic materials and typical textures of liquid crystals, can identify phases with relatively large confidence. However, for unambiguous identification
usually other expensive and time-consuming experiments are needed. Replacement of the subjective and qualitative human eye-based liquid crystal texture analysis
with quantitative computerized image analysis technique started only recently and were used to enhance the detection of smooth phase transitions, determine
order parameter and birefringence of specific liquid crystal phases. We investigate if the computer can recognize and name the phase where the texture was
taken. To judge the potential of reliable image recognition based on this procedure, we used 871 images of liquid crystal textures belonging to five main
categories: Nematic, Smectic A, Smectic C, Cholesteric and Crystal, and used a Neural Network Clustering Technique included in the data mining software
package in Java WEKA. A neural network trained on a set of 827 LC textures classified the remaining 44 textures with 80% accuracy.
10:00AM E16.00011 Effect of negative curvature on the interaction of amphipathic -helix
model protein with an oil/buffer interface , MONA MIRHEYDARI, ELIZABETH K. MANN, Department of Physics, Kent State
University, EDGAR E. KOOIJMAN, Department of Biological Sciences, Kent State University Lipid droplets, are dynamic cell organelles that play roles in
biological processes. The biophysics of lipid droplets are studied with a model system consisting of a triolein drop formed in a physiologically-relevant buffer and
covered with phospholipid monolayer. Interfacial tension is used to characterize the droplet surface after addition of the protein to the buffer. ApoLp-III serves
as a model protein for the amphipathic -helix bundle domain in proteins associated with lipid droplets. Previous work use POPC to form the phospholipid
monolayer surrounding the oil droplet. Here, we used POPC, and mixtures of POPC and other lipids to study the effect of effective molecular shape, headgroup
charge and size in protein binding to the oil/buffer interface. Our data shows that the affinity of the protein binding to the interface increases for monolayer
made up of POPC lipid mixed with negatively charged lipids. We compared the results for native and folded apoLp-III (which contains a disulfide bond) to
explore the role of unfolding on the protein affinity with a POPC monolayer. Experiments are done using our home-build droplet tensiometer in a temperature
controlled room.
10:12AM E16.00012 Structural modification of unilamellar and multilamellar vesicles in the

presence of vitamin D1 , A. DEVARAJAN, Y. A. RAOUF, S. RASHID, Khalifa University, Abu Dhabi, UAE, R. L. LAW, Imperial College, London,
UK, V. STOJANOFF, BNL-NSLS-II, A. F. ISAKOVIC, D. L. GATER, Khalifa University, Abu Dhabi, UAE Chronic vitamin D deficiency is increasingly
associated with a range of health conditions, such as cardiovascular disease, diabetes and certain cancers. Our report contributes to a mechanistic understanding
of these associations. Vitamin D is a lipophilic compound that is synthesized in the skin by the action of UV light on 7-dehydrocholesterol and obtained from
dietary sources. We look at how vitamin D could be extracted from either skin membranes or therapeutic liposomes and transported through the body by its
associated proteins. A variety of physical techniques (FTIR, DLS, UV-Vis spectroscopy, NMR, XRD) are brought to investigate: (a) the behavior of vitamin D
in model membranes, and (b) the effect of vitamin D-associated proteins on membrane structure. Our results include: (1) vitamin D can be incorporated into
DOPC membranes up to 40mol% with only minor changes in the dynamics of the lipid acyl chains; (2) liposomes containing larger quantities of vitamin D may
have reduced stability over time; (3) the vitamin D binding protein and the vitamin D receptor do associate with and alter the behavior of model membranes,
including systems that do not contain vitamin D.
1 We acknowledge the support from KU-KAIST collaborative grant program, and support from BNL staff.
10:24AM E16.00013 Lipid and protein composition as driving force for multiple sclerosis ,
ROY BECK, RONA SHAHARABANI, Tel Aviv University Physical models and experiments often reduce the number of components aiming to address the
fundamental mechanisms. Nevertheless, the inherent heterogeneity is an essential ingredient in the biological context. We present our recent efforts to model
and understand the development of multiple sclerosis (MS) from a biophysical perspective. Myelin sheath is a multilamellar complex of various lipids and proteins
that surround axons and acts as an insulating layer for proper nerve conduction. In MS the myelin structure is disrupted impairing its function. Previous studies
showed that MS is correlated with small lipid composition variation and reduction in the adhesive myelin basic protein. We found that such alterations result in
pathological phase transition from a lamellar to inverted hexagonal that involve enhanced local curvature .1 Similar curvatures are also found in vivo in diseased
myelin sheaths. Since the etiology and recovery pathways of MS are currently unclear, these findings delineate novel functional roles to dominant constituents
in cytoplasmic myelin sheaths, shed new light on mechanisms disrupting lipid-protein complexes, and suggest new courses for diagnosis and treatment for MS.
1 Shaharabani et al., J. Am. Chem. Soc. 138, 12159 (2016)
10:36AM E16.00014 Study of the Interaction of the HIV-1 Fusion Peptide with Lipid Bilayer
Membranes , WILLIAM HELLER, DURGESH RAI1 , Oak Ridge National Laboratory HIV-1 undergoes fusion with the cell membrane through
interactions between its coat proteins and the target cell. Visualization of fusion with sufficient detail to determine the molecular mechanism remains elusive.
Here, the interaction between a synthetic variant of the HIV-1 gp41 fusion peptide with vesicles composed of dimyristoyl phosphatidylcholine (DMPC) and
dimyristoyl phosphatidylserine (DMPS) was studied. The peptide was observed to undergo a concentration-dependent conformational transition between an
-helix and an antiparallel -sheet that is accompanied by a transition in the structure of the lipid bilayer vesicle. The peptide changes the distribution of lipids
between the vesicle leaflets. Further, it creates two regions having different thicknesses. The results shed new light on how the peptide modifies the membrane
structure to favor fusion. A portion of this research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National
Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. Research at Oak Ridge National Laboratorys Spallation Neutron Source was
sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy.
1 present address: : Nuclear Reactor Laboratory, Massachusetts Institute of Technology, Cambridge, MA 02139, U.S.A.

Session E17 GSOFT: GSOFT Prize Session: Mechanics, Topology and Geometry 276 - Christina
Marchetti, Syracuse University
8:00AM E17.00001 Shaping through buckling in elastic gridshells: from camping tents to
architectural roofs1 , PEDRO REIS, Massachusetts Institute of Technology Elastic gridshells comprise an initially planar network of elastic rods
that is actuated into a 3D shell-like structure by loading its extremities. This shaping results from elastic buckling and the subsequent geometrically nonlinear
deformation of the grid structure. Architectural elastic gridshells first appeared in the 1970s. However, to date, only a limited number of examples have been
constructed around the world, primarily due to the challenges involved in their structural design. Yet, elastic gridshells are highly appealing: they can cover
wide spans with low self-weight, they allow for aesthetically pleasing shapes and their construction is typically simple and rapid. We study the mechanics of
elastic gridshells by combining precision model experiments that explore their scale invariance, together with computer simulations that employ the Discrete
Elastic Rods method. Excellent agreement is found between the two. Upon validation, the numerics are then used to systematically explore parameter space
and identify general design principles for specific target final shapes. Our findings are rationalized using the theory of discrete Chebyshev nets, together with
the group theory for crystals. Higher buckling modes occur for some configurations due to geometric incompatibility at the boundary and result in symmetry
breaking. Along with the systematic classification of the various possible modes of deformation, we provide a reduced model that rationalizes form-finding in
elastic gridshells.
1 This
work was done in collaboration with Changyeob Baek, Khalid Jawed and Andrew Sageman-Furnas. We are grateful to the NSF for funding
(CAREER, CMMI-1351449).
8:36AM E17.00002 The bifurcations of nearly flat origami1 , CHRISTIAN SANTANGELO, University of Massachusetts
Amherst Self-folding origami structures provide one means of fabricating complex, three-dimensional structures from a flat, two-dimensional sheet. Self-folding
origami structures have been fabricated on scales ranging from macroscopic to microscopic and can have quite complicated structures with hundreds of folds
arranged in complex patterns. I will describe our efforts to understand the mechanics and energetics of self-folding origami structures. Though the dimension
of the configuration space of an origami structure scales with the size of the boundary and not with the number of vertices in the interior of the structure, a
typical origami structure is also floppy in the sense that there are many possible ways to assign fold angles consistently. I will discuss our theoretical progress
in understanding the geometry of the configuration space of origami. For random origami, the number of possible bifurcations grows surprisingly quickly even
when the dimension of the configuration space is small.
1 EFRI ODISSEI-1240441, DMR-0846582
9:12AM E17.00003 Engineering out-of-plane actuation in thin-film polymer networks: an auto-

origami box1 , FANGFU YE, Institute of Physics, Chinese Academy of Sciences, VIANNEY GIMENEZ-PINTO, Columbia University, ROBIN SELINGER,
Kent State University Liquid crystal polymer networks can be programmed to display complex stimuli-responsive shape transformations given a particular
non-uniform director microstructure. Inspired by the variety of morphing shapes that these materials exhibit, we implement finite element elastodynamics
simulations to design and test two nematic director fields that will form an auto-origami box under external stimulus. This thin-film actuator is flat at a reference
state and spontaneously folds with changes in nematic order. The first proposed director microstructure is based on arraying four twist-nematic domains, while
the second implements a hybrid radial-azimuthal director with +1 topological charge to induce four-fold symmetry bending. These studies provide an insight on
experimental observations of elastomers with similar nematic microstructures and show the value of finite element elastodynamics simulations for engineering
liquid crystal polymeric devices.
1 Funded by the International Young Scientist Fellowship, IOP-CAS and President International Fellowship Initiative, CAS
9:24AM E17.00004 Environmentally Triggered Instabilities in Origami Structures1 , PHIL BUSKOHL,

BEN TREML, ANDREW GILLMAN, RICHARD VAIA, Air Force Research Laboratory Mechanically adaptive films and 3D structures that respond to
environmental stimuli (light, heat, humidity) show promise as next-generation materials in devices, sensors, and regulators. The interplay between a materials
response to an external environmental field and the deformation presents an opportunity for local material design to achieve targeted actuation. While response
rates can be fast, the associated strains are often small and limit motion. To amplify the mechanical response, origami fold patterns are designed and embedded
into environmentally responsive thin films. Design of these origami structures is accomplished through development of a topology optimization framework that
discovers optimal fold patterns that achieve targeted metastable equilibrium positions through environmentally induced instabilities. These computationally
designed patterns are experimentally realized through additive manufacturing of composite structures that exhibit active and inactive zones. These concepts
are demonstrated for hygroscopic polymers subject to humidity gradient fields to illustrate how environmentally responsive materials with local patterning can
amplify the mechanical response and enable enhanced functionalization for remote, autonomous locomotion.
1 The authors acknowledge support from the Air Force Office of Scientific Research
9:36AM E17.00005 Graphene-based bimorphs for the fabrication of micron-sized, autonomous

origami machines.1 , MARC MISKIN, KYLE DORSEY, BARIS BIRCAN, MICHAEL REYNOLDS, PETER ROSE, ITAI COHEN, PAUL MCEUEN,
Cornell University We present a new platform for the construction of micron sized origami machines that change shape in fractions of a second in response to
environmental stimuli. The enabling technology behind our machines is the graphene-glass bimorph. We show that graphene sheets bound to nanometer thick
layers of glass are ultrathin actuators that bend in response to small strain differentials. These bimorphs can bend to micron radii of curvature using strains
that are two orders of magnitude lower than the fracture strain of graphene. By patterning thick rigid panels on top of bimorphs, we localize bending to the
unpatterned regions to produce folds. Using panels and bimorphs, we can scale down existing origami patterns to produce a wide range of machines. These
machines can sense their environments, respond, and perform useful functions on time and length scales comparable to microscale biological organisms.
1 this
work was supported by NSF grants DMR-1435829 and DMR-1120296, and performed at Cornell NanoScale Facility, a member of the National
Nanotechnology Infrastructure Network (NSF Grant ECCS-0335765).
9:48AM E17.00006 Patterns in highly indented elastic shells , MATTEO TAFFETANI, DOMINIC VELLA, Mathe-
matical Institute, University of Oxford, Woodstock Rd, Oxford, OX2 6GG Depending on its geometry, its mechanical properties and the loading conditions, an
elastic shell shows a large variety of behaviors when indented. Although the classical picture is that, under indentation, the preferred low energy configuration is
an axisymmetric mirror buckled shape, this ideal shape is only observed rarely. More often indentation gives rise to wrinkling or polygonal buckling, depending
on the presence or absence of an internal pressure. We consider the Near Threshold behavior of such systems (to determine the buckling transition) but then
focus on the evolution of instability Far from Threshold. In particular, we use finite element simulations, together with analysis of the shallow shell equations
to study the spatial variation of the instabilitys wavenumber, as well as the evolution of this pattern with increasing indentation. In so doing we offer some new
insights into why these wrinkled and crumpled structures are better than mirror buckling.
10:00AM E17.00007 Origami Metamaterial based on Pattern Rigidity1 , YAN CHEN, Tianjin University,
ZHONG YOU, University of Oxford Origami inspired mechanical metamaterials are made from a tessellation of origami units. Their mechanical behaviour is
closely related to the behaviour of the origami units used. In this article, we focus on a family of metamaterials that are created by the tessellation of the square
twist origami units. Generally a square twist origami unit can have four distinct hill-valley crease arrangements, two of which are rigidly foldable whereas the
others are not. The rigidly foldable unit has, in general, lower stiffness than that of the non-rigidly foldable one if the facets can easily rotate about the creases.
We shall show that it is possible to put rigidly foldable and non-rigidly foldable units together to form a geometrically compatible tessellation, and the stiffness
of the overall structure based on such a tessellation is primarily decided by the number of non-rigid units. By astutely placing such units in a tessellation, we
are able to create a metamaterial with a tunable stiffness.
1Y Chen acknowledges the support of the NSFC (Projects 51290293 and 51422506) and the Ministry of Science and Technology of China (Project
2014DFA70710). Z You wishes to acknowledge the support of Air Force Office of Scientific Research (FA9550-16-1-0339).
10:12AM E17.00008 Tensile Instability in a Thick Elastic Body , JOHANNES OVERVELDE, AMOLF - Amsterdam,
DAVID DYKSTRA, Harvard University, RIJK DE ROOIJ, Stanford University, KATIA BERTOLDI, Harvard University A range of instabilities can occur in
soft bodies that undergo large deformation. While most of them arise under compressive forces, it has previously been shown analytically that a tensile instability
can occur in an elastic block subjected to equitriaxial tension. Guided by this result, we conducted centimeter-scale experiments on thick elastomeric samples
under generalized plane strain conditions and observed for the first time this elastic tensile instability. We found that equibiaxial stretching leads to the formation
of a wavy pattern, as regions of the sample alternatively flatten and extend in the out-of-plane direction. Our work uncovers a new type of instability that can
be triggered in elastic bodies, enlarging the design space for smart structures that harness instabilities to enhance their functionality.
10:24AM E17.00009 Geometry and Mechanics of Kirigami1 , SURAJ SHANKAR, Department of Physics, Syracuse
University, MICHAEL MOSHE, Department of Physics, Syracuse University and Department of Physics, Harvard University, DAVID R. NELSON, Lyman
Laboratory of Physics, Harvard University, MARK J. BOWICK, Department of Physics, Syracuse University and Kavli Institute for Theoretical Physics, University
of California, Santa Barbara Kirigami, the art of cutting and folding paper, often has dramatic effects on the elasticity of thin sheets, thereby offering a
novel and promising strategy for 2D material engineering and design. In order to elucidate the mechanical consequences of Kirigami, we study the mechanics of
an isolated frame under external load, as a simple building block for more complex structures. Towards this aim we develop a technique within the geometric
formalism of elasticity, for solving elastic problems of sheets punctured with holes. Our approach allows us to demonstrate the generic features of holes under
stress as sources of geometric incompatibility, i.e. as strain-dependent elastic charges. This formalism allows us to translate complicated Kirigami problems into
simpler ones involving interacting elastic charges. It therefore allows concrete predictions about the response of an elastic sheet interrupted by various Kirigami
patterns. By studying the problem both numerically and analytically, we explore the properties of both planar and buckled configurations of frames under load,
which reveals that thin isolated frames display a softening in response to external forces, by trading stretching for bending energy.
1 Thisresearch was supported by the grants DMR-1435794 and DMR-1435999 (NSF-DMREF), and DMR1608501 (DMR/CMMT) and DMR1420570
(Harvard MRSEC).
10:36AM E17.00010 Design of Multistable Origami Structures1 , ANDREW GILLMAN, UES, Inc., KAZUKO
FUCHI, University of Dayton Research Institute, GIORGIO BAZZAN, UES, Inc., GREGORY REICH, EDWARD ALYANAK, PHILIP BUSKOHL, Air Force
Research Laboratory Origami is being transformed from an art to a mathematically robust method for device design in a variety of scientific applications.
These structures often require multiple stable configurations, e.g. efficient well-controlled deployment. However, the discovery of origami structures with
mechanical instabilities is challenging given the complex geometric nonlinearities and the large design space to investigate. To address this challenge, we have
developed a topology optimization framework for discovering origami fold patterns that realize stable and metastable positions. The objective function targets
both the desired stable positions and nonlinear loading profiles of specific vertices in the origami structure. Multistable compliant structures have been shown
to offer advantages in their stability and efficiency, and certain origami fold patterns exhibit multistable behavior. Building on this previous work of single vertex
multistability analysis, e.g. waterbomb origami pattern, we are expanding the solution set of multistable mechanisms to include multiple vertices and a broader
set of reference configurations. Collectively, these results enable an initial classification of geometry-induced mechanical instabilities that can be programmed
into active material systems.
1 This work was supported by the Air Force Office of Scientific Research.
10:48AM E17.00011 Snapping to reshape origami sheets , ANNE S. MEEUSSEN, MARTIN VAN HECKE, AMOLF
Amsterdam / Leiden University The hunt for pluripotent materials is on. We identify origami-like sheets, shapeable via stretching or bending, as promising
game. Local, explosive yet elastic snap-through events let these sheets switch between multiple stable shapes. We study the mechanics of such snapping sheets,
focusing on the interplay between macrogeometry, energy and curvature.

Session E19 DAMOP: Thermalization and Many-Body Localization in Small Quantum Systems
278-279 - Dries Sels, Boston University
8:00AM E19.00001 Quantum thermalization through entanglement , ADAM KAUFMAN, Harvard University
Understanding how an isolated many-body state thermalizes and develops entropy is foundational to quantum statistical mechanics, yet appears antithetical
to notions that we have about entropy. An evolving quantum state can develop observables that agree with thermal ensembles, yet the unitarity of quantum
evolution preserves the purity of this full quantum state in time. Hence, a pure, and in this sense, zero entropy quantum state can dynamically become seemingly
entropic and thermal. In this talk, I will describe our experimental studies of thermalization in a verifiably pure many-body state, and how the entropy induced by
entanglement facilitates thermalization. I will describe our experimental method for measuring quantum purity, and thereby entanglement entropy, through the
interference of two copies of a many-body state. By comparing the entanglement entropy we measure to the thermal entropy expected from an ensemble, I will
illustrate how thermalization is manifest locally within a globally pure quantum state, and how these observations are related to the Eigenstate Thermalization
Hypothesis.
8:36AM E19.00002 Ergodic dynamics and thermalization in an isolated quantum system ,

CHARLES NEILL, UCSB Statistical mechanics is founded on the assumption that all accessible configurations of a system are equally likely. This requires
dynamics that explore all states over time, known as ergodic dynamics. In isolated quantum systems, however, the occurrence of ergodic behavior has remained
an outstanding question. Here, we demonstrate ergodic dynamics in a small quantum system consisting of only three superconducting qubits. The qubits
undergo a sequence of rotations and interactions and we measure the evolution of the density matrix. Maps of the entanglement entropy show that the full
system can act like a reservoir for individual qubits, increasing their entropy through entanglement. Surprisingly, these maps bear a strong resemblance to the
phase space dynamics in the classical limit; classically, chaotic motion coincides with higher entanglement entropy. We further show that in regions of high
entropy the full multi-qubit system undergoes ergodic dynamics. Our work illustrates how controllable quantum systems can investigate fundamental questions
in non-equilibrium thermodynamics.
9:12AM E19.00003 Quantum thermalization and many-body Anderson localization , DAVID HUSE,
Princeton University A standard assumption in statistical mechanics is that the internal dynamics of a closed, interacting system of many degrees of freedom
will bring the system to thermal equilibrium in the limit of long time. For many systems this is indeed true and that is the process of quantum thermalization,
whereby the system is able to act as a bath for itself and thus under its own unitary quantum dynamics bring its subsystems to thermal equilibrium. But there
are other systems that fail to be a bath for themselves due to being many-body Anderson localized. In such systems, there can be a novel dynamic quantum
phase transition between the thermal phase that does thermalize and the many-body localized (MBL) phase that does not. This is a thermodynamic phase
transition, but not in the usual sense of that phrase: in the thermal phase equilibrium thermodynamics does emerge at long time from the systems dynamics,
while in the MBL phase equilibrium thermodynamics fails to emerge. I will review some recent developments in this fascinating topic.
9:48AM E19.00004 Anomalous Thermalization1 , DAVID J. LUITZ, University of Illinois at Urbana-Champaign It is
commonly believed that quantum isolated systems satisfying the eigenstate thermalization hypothesis (ETH) are diffusive. We show that this assumption is too
restrictive since there are systems that are asymptotically in a thermal state, yet exhibit anomalous, subdiffusive thermalization. Such systems satisfy a modified
version of the ETH ansatz and we derive a general connection between the scaling of the variance of the off-diagonal matrix elements of local operators, written
in the eigenbasis of the Hamiltonian, and the dynamical exponent. We find that for subdiffusively thermalizing systems the variance scales more slowly with
system size than expected for diffusive systems. We corroborate our findings by numerically studying the distribution of the coefficients of the eigenfunctions
and the diagonal and off-diagonal matrix elements of local operators of the random field Heisenberg chain, which has anomalous transport in its thermal phase.
Surprisingly, this system also has non-Gaussian distributions of the eigenfunctions, thus, directly violating Berrys conjecture. [1] David J. Luitz and Yevgeny Bar
Lev, Phys. Rev. Lett. 117, 170404 (2016) [2] David J. Luitz, Phys. Rev. B 93, 134201 (2016)
1 This work was supported by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant No. GBMF4305 at the University of Illinois.
10:24AM E19.00005 Many-Body Localization Through the Lens of Ultracold Atoms , PRANJAL
BORDIA, Max-Planck-Institut fr Quantenoptik and Ludwig-Maximilians-Universitat, Munchen, Germany Many-body localized (MBL) quantum systems
show a drastic disregard for the Eigenstate Thermalization Hypothesis (ETH), giving rise to a fundamentally new dynamical quantum many-body phase.
While a multitude of theoretical studies have been very successful in backing the existence of MBL in one-dimension, much less so can be said about the
transformation from the ETH respecting phase to MBL and about dynamics in higher dimensions, with many outstanding challenging questions.
To confront such cases, I will describe our efforts in creating and probing MBL with ultra-cold atoms in optical lattices in both one and two dimen-
sions. In particular, I will focus on recently obtained results on the observation of slow-relaxation arising due to rare, configurational Griffiths-type effects in both
one and two dimensions. Further, by studying the relaxation dynamics of a far-from-equilibrium state, we find evidence for MBL in quasi-periodic potentials
in both one and two dimensions. Our results demonstrate how controlled quantum simulators can explore fundamental questions about quantum statistical
mechanics in genuinely novel regimes, often not accessible to classical computations.

Session E20 DCMP: Superfluid Helium: Experiment 280 - Joe Serene, Georgetown University
8:00AM E20.00001 Pinning and Melting of a Quantum Wigner Crystal1 , TALBOT KNIGHTON, Wayne
State Univ, ALESSANDRO SERAFIN, National High Field Magnetic Laboratory and University of Florida, Gainesville, FL, USA, ZHE WU, VINICIO TARQUINI,
Wayne State Univ, JIAN-SHENG XIA, NEIL SULLIVAN, National High Field Magnetic Laboratory and University of Florida, Gainesville, FL, USA, JIAN HUANG,
Wayne State Univ, LOREN PFEIFFER, KEN WEST, Princeton University Quantum Wigner crystals (WC) are a remarkable interaction-driven phase that
is expected to display manybody pinning in arbitrarily low disorder. For two-dimensional (2D) systems, application of a perpendicular magnetic field quenches
the kinetic energy and so that the reentrant and high field insulating phases are considered strong candidates for WC. However, there are large discrepancies
in the pinning threshold and lacking evidence of melting since only activated transport has been found. Here we demonstrate strongly non-linear transport for
high mobility ( = 3.0 106 cm2 /Vs) dilute 2D holes (p = 4.5 1010 cm2 ) at the reentrant phase near filling factor = 1/3 in a 20nm GaAs/AlGaAs/GaAs
square well. A striking threshold appears below 30 mK at the center of this peak where the holes are pinned within a narrow range of 5pA with equivalent
resistance greater than 1 G. This breaks down at larger currents where the differential resistance plummets by more than 3 orders of magnitude. Heating also
destroys the threshold while resistance drops in a non-activated fashion. This demonstrates the existence of a pinned WC that appears to undergo a second-order
transition upon heating, in agreement with previous theoretical studies.
1 NSF-DMR-1410302
8:12AM E20.00002 The dynamic critical exponent y for superfluid helium near absolute zero
, VLADIMIR UDODOV, Katanov Khakas State University We propose a new interpolation formula for the dynamic critical exponent y for the mixture of
liquid He4 and He3 at low temperatures:
1 1

y = (1 + SI ) + , (1)
d 6
where d is the space dimension. In the case of d =3, it takes the form
3 1 + SI
y = z = = ( TC 0, < 0) , (2)
2 2
where n
TC

SI = , T > TC = T , (2)
T
n is some positive constant [1], z is the dynamic critical exponent and is the critical exponent of the correlation length. New formulas apply not only to
positive critical temperatures but also to the limiting case TC 0, which realizes in a mixture of liquid helium isotopes. The results can be applied to
the systems with multi-component order parameter, when the thermodynamic potential depends on the sum of the squares of the components. Examples
include Heisenberg ferromagnets and systems undergoing quantum phase transitions. 1. Udodov V.N. New consequences of the static scaling hypothesis at low
temperatures. Physics of the Solid State. 2015. . 57. 10. . 2073-2077. DOI: 10.1134/S1063783415100340.
8:24AM E20.00003 Superfluid 4 He phases on strained graphene , NATHAN NICHOLS, VALERI KOTOV, ADRIAN
DEL MAESTRO, University of Vermont We have investigated the low temperature phases of 4 He adsorbed on a suspended graphene sheet under uniaxial
strain via large scale quantum Monte Carlo simulations. The mechanical deformation of the substrate can modify the induced dipolar (van der Waals) interactions
between helium atoms and the surface. The resulting potential can be tuned to exhibit significant spatial anisotropy which is reflected in the commensurate
structure of the first adsorbed layer of helium. As the chemical potential is increased, a second layer is adsorbed, and we observe signatures of anisotropic
superfluidity with enhanced flow in the zigzag direction. We discuss implications for the experimental observation of this novel two dimensional quantum liquid.
8:36AM E20.00004 Dislocation Structure and Mobility in hcp 4 He , MAURICE DE KONING, Universidade
Estadual de Campinas, EDGAR JOSU LANDINEZ BORDA, Lawrence Livermore National Laboratory, WEI CAI, Stanford University By means of Path
Integral Monte Carlo Simulations, we assess the core structure and mobility of screw and edge basal-plane dislocations in hcp 4 He [1]. The results provide
insight into the giant plasticity phenomenology, and show that the cores of both types of dislocation dissociate into non-superfluid Shockley partials separated
by a stacking fault. Moreover, the displacement of the centroid positions of the partial cores exhibits considerable fluctuations even in absence of applied shear
stresses. This is an indication of negligible lattice resistance to the dislocation motion, in accordance with the experimental observation of giant plasticity.
Further results point out that aside from the dislocation structure, zero-point fluctuations play a role in this negligible lattice resistance. [1] Edgar Josu Landinez
Borda, Wei Cai, and Maurice de Koning, Phys. Rev. Lett. 117, 045301 (2016).
8:48AM E20.00005 Probing the 3 He distribution in coexisting liquid and solid 4 He1 , ZHIGANG
CHENG, JOHN BEAMISH, University of Alberta Substantial attention has been focused on recent experiments of 4 He mass flow across solid-liquid interfaces
and within completely solid samples. The flow is suppressed by 3 He impurities and appears to involve superfluid pathways: microscopically thin superfluid layers,
dislocations with superfluid cores allowing superclimb, or both. It is clear that 3 He accumulates in the liquid 4 He and on solid-liquid interfaces, depleting the
3 He concentration in the solid at low temperature. Here we report a preliminary study of the 3 He concentration in the liquid phase of solid-liquid coexisting
samples. By measuring the capacitance between two concentric cylinders immersed in the liquid helium, we are able to detect movement of 3 He between the
solid and liquid phases, thanks to the dependence of the dielectric constant on 3 He concentration. We measure the migration of 3 He into the liquid at low
temperatures and find that the time constant for the concentrations to equilibrate is longer at lower temperature.
1 This project is supported by NSERC, Canada
9:00AM E20.00006 Superfluid Mass Decoupling in Two-dimensional 4 He: a Double-frequency

TO Study , JAEWON CHOI, OLEKSIY ZADOROZHKO1 , EUNSEONG KIM, Korea Adv Inst of Sci & Tech Helium film adsorbed on graphite
substrates has been investigated as a realization of quasi-two-dimensional system. Interplay of interactions between helium atoms and substrate offer a rich
phase diagram. Especially, Crowell and Reppy reported an anomalous superfluid signal in the second layer of 4 He films adsorbed on Grafoam from their torsional
oscillator (TO) experiment. This signal, reproduced successfully by recent measurements, suggests the possibility of supersolid phase in which both crystalline
and superfluid orders coexist. However, an ab initio Monte Carlo calculation did not agree with supersolid interpretation: no commensurate solid phase in the
corresponding range of atomic density (or coverage). In this study, we investigated superfluid mass decoupling in the second layer of 4 He film adsorbed on
Grafoil at two different resonant frequency. A double-frequency TO was employed to study the frequency dependence of the TO responses to identify whether
the response can be attributed to the appearance of superfluid or not. Both period shift and dissipation were measured in the atomic coverages ranging from 17
to 20 atoms/nm2 where the superfluid responses were reported. A diaphragm-type capacitive strain gauge was also mounted above the sample cell for in-situ
pressure measurement.
1 Current affiliation: Quantum Dynamics Unit, OIST, Okinawa, Japan
9:12AM E20.00007 Mass transport though 8 m thick solid helium samples without dislocation
intersections1 , JAE HO SHIN, DUK YOUNG KIM2 , ARIEL HAZIOT3 , MOSES H.W. CHAN, Pennsylvania State Univ We have measured mass
flow induced by fountain effect through 8 m thick solid helium samples sandwiched between Vycor rods infused with superfluid. Since the network length of
dislocation is on the order of the thickness of our sample, we expect the dislocation lines in the sample will be pinned at the Vycor surfaces without forming
a complex network. Solid samples of successive higher pressures were grown from superfluid under a mass flow field. We confirm the presence of mass flow
through solid helium and find that the mass flow decreases with increasing temperature and decays exponentially with pressure. In contrast to the results from
the University of Mass., we found mass flow continues up to 1 K and pressure above 30 bar.
1 The experiment is supported by NSF under grant DMR 1103159.

2 current address;Los Alamos National Laboratory
3 current address;Institut NEEL in Grenoble, France
9:24AM E20.00008 Mass Flux Measurements in Solid 4He1 , VALENTYN RUBANSKYI, R.B. HALLOCK, Univ of
Mass - Amherst There has been considerable attention given to solid helium over the past decade. Our approach to study the solid has been to sandwich solid
helium between two reservoirs of superfluid helium. With this approach, we previously found and explored the characteristics of mass flux that takes place from
one reservoir to the other through the solid-filled experimental cell off the melting curve (1). We observed flow that has characteristics that appear to match
expectations for one-dimensional conductivity (2) and we have documented the effects that various concentrations of 3He impurity have on the temperature
dependence of the flow (3). These experiments continue and we expect to report on new results that may be available that are aimed at placing constraints on
what carries the observed mass flux. (1) M.W. Ray and R.B. Hallock, Phys. Rev. Letters 100, 235301 (2008); 105, 145301 (2010); Phys. Rev. B 79, 224302
(2009). (2) Ye. Vekhov and R.B. Hallock, Phys. Rev. Letters 109, 045303 (2012); Phys. Rev. B 90, 134511 (2014). (3) Ye. Vekhov, W.J. Mullin and Hallock,
Phys. Rev. Letters 113, 035302 (2014); Ye. Vekhov and R.B Hallock, Phys. Rev. B 92, 104509 (2015).
1 NSF DMR 12-05217, 16-02616
9:36AM E20.00009 Effect of Rotation on Elastic Moduli of Solid Helium1 , KEIYA SHIRAHAMA, TOMOYA
TSUIKI, Department of Physics, Keio University, Japan, DAISUKE TAKAHASHI, Center for Liberal Arts and Sciences, Ashikaga Institute of Technology, Japan,
SATOSHI MURAKAWA, Cryogenic Research Center, University of Tokyo, Japan, YUICHI OKUDA, KIMITOSHI KONO, The Center for Emergent Matter
Science, RIKEN, Japan The response of torsional oscillator (TO) containing solid helium to the rotation was strong evidence for a possible supersolid phase.
However, many experiments without rotation show that TO response comes from the change in the elasticity of solid, not from supersolidty. This situation
calls for experiment for studying the elasticity of solid helium under rotation. If the elasticity of solid helium is affected by rotation, TO response under rotation
may be also explained by the elasticity of solid helium.We performed direct measurements of elasticity of solid helium under rotation. We used quarter-circle
shape PZT transducers and measured the shear and Youngs moduli of annular solid samples. When we applied sufficiently low strain, the shear modulus was
independent of rotation velocity. On the other hand, when we applied high strain, we observed a decrement of shear modulus at most 16 % at rotation of 4
rad/s of the total change without rotation. But it seems difficult to explain TO result by our result due to the different scale of strain applying to solid in each
measurement.We will discuss the result in terms of a dislocation model which is often referred to describe the elastic property of solid helium.
1 Grant-in-Aid for Scientific Research (S) (Grant No. 21224010) by JSPS and RIKEN junior Research Associate Program
9:48AM E20.00010 Development of a Planar Josephson Junction for Helium-4 , JEFFREY BOTIMER,
EUNJONG KIM, California Institute of Technology, BENJAMIN KING, University of Nevada, Reno, KEITH SCHWAB, California Institute of Technology
We are investigating the transport of superfluid helium-4 through a two dimensional, nano-porous polymer material in the temperature interval 300mK to
$T \lambda$. The crystalline material is covalently bonded, a single molecule thick, and supported on a 50nm silicon nitride frame, covering a two-micron
aperture. We expect this junction structure to realize a weak-link for temperatures far below the superfluid transition temperature, leading to much larger
critical current densities than previously demonstrated junctions which operate very close to $T \lambda$ where the superfluid density and resulting mass
current is greatly reduced. We expect this junction to lead to ultra-sensitive superfluid interferometers with the sensitivity beyond that of atomic matter wave
interferometers and the sensitivity to resolve the fluctuations in the Earth rotation in a hand-sized device.
10:00AM E20.00011 Puzzling KT onset slope from third sound measurements with layered
helium films on carbon nanotubes , GARY WILLIAMS, EMIN
4
MENACHEKANIAN, VITO IAIA, MINGYU FAN, CHAOWEI HU, FUFANG
WEN, Univ of California - Los Angeles Third sound measurements of thin He films adsorbed on multiwall carbon nanotubes 10 nm in diameter show
layer-completion effects at 3, 4, and 5 atomic layers. Temperature sweeps at fixed film thickness show Kosteritz-Thouless onset behavior (a sudden rise in
dissipation), but a puzzle is that the slope of the onset temperature with film thickness is only about 1/2 of the KT universal vaue. Speculation about the role
of carbon-atom induced modulation of the film thickness will be discussed
10:12AM E20.00012 Torsional Oscillator Study of Gap-Induced Elasticity of 4 He Films on

Disordered Substrate1 , TAKAHIKO MAKIUCHI, MICHIHIRO TAGAI, YUSUKE NAGO, KEIYA SHIRAHAMA, Department of Physics, Keio
University, Japan We report torsional oscillator (TO) studies of the superfluid-insulator transition in 4 He films absorbed on disordered substrate. 4 He films
are superfluid above a critical coverage nc . Below nc , an energy gap opens between two distinct states of adatoms; the localized (insulating) state, in which
the adatoms are bound to the substrate, and the extended state, in which they can move freely. Previous TO measurements in which a porous Gelsil glass was
located in the torsion bob showed an anomalous response at lower temperature in the insulating phase. This was interpreted as a stiffening of 4 He film. To
measure directly the elasticity, we have begun a new TO study. The TO has a Gelsil glass torsion rod and a dummy bob. We have clearly observed a change in
the resonant frequency and an energy dissipation peak, which are originated from a change in shear modulus of adsorbed He film. The temperature dependence
of the resonant frequency and the dissipation agrees well with those in the previous TOs at the same coverage. Results definitely conclude a crossover between
stiff and soft states of 4 He films governed by a coverage dependent energy gap in the insulating phase.
1 Grant-in-Aid for Scientific Research (S) (No. 21224010) by JSPS
10:24AM E20.00013 Measurements on Decay of Grid Turbulence in Superfluid 4 He in a Large

Square Channel , JIHEE YANG, GARY G. IHAS, Univ of Florida - Gainesville Grid turbulence in superfluid 4 He is investigated over a temperature
range from 1.5 to 2.1 K with different grid velocities. The attenuation of second sound is observed across a large channel (4.6 cm x 4.6 cm square) and analyzed
to obtain vortex line density (L) over time. A novel phase and amplitude locked tracking system is used to minimize frequency shift effects on resonant peaks
in the cavity caused by temperature fluctuations. A grid turbulence theory predicts that vortex line density decay as L t11/10 or t17/14 in early times when
the energy containing eddies increase from the length scale of the grid mesh. At later time, when the energy containing eddy size become comparable to the
channel size, the vortex line density is expected to decay as L t3/2 consistent with classical result1 . We present results in decay of vortex line density from
the large channel: evidence for t11/10 is observed partially for early time and t2 instead of t3/2 is observed for later time. A consistent bump/plateau
feature is observed in between the two decay regions that is not explained from the theory.
1 S. R. Stalp, L. Skrbek, and R. J. Donnelly, Phys. Rev. Lett. 82, 4831 (1999)
10:36AM E20.00014 Entanglement area law in superfluid 4 He1 , C. M. HERDMAN, P.-N. ROY, University of
Waterloo, ROGER MELKO, University of Waterloo and Perimeter Institute for Theoretical Physics, ADRIAN DEL MAESTRO, University of Vermont Area
laws were first discovered by Bekenstein and Hawking, who found that the entropy of a black hole grows proportional to its surface area, and not its volume.
Entropy area laws have since become a fundamental part of modern physics, from the holographic principle in quantum gravity to ground state wavefunctions
of quantum matter, where entanglement entropy is generically found to obey area law scaling. As no experiments are currently capable of directly probing
the entanglement area law in naturally occurring many-body systems, evidence of its existence is based on studies of simplified theories. Using new exact
microscopic numerical simulations of superfluid 4 He, we demonstrate for the first time an area law scaling of entanglement entropy in a real quantum liquid
in three dimensions. We validate the fundamental principles underlying its physical origin, and present an entanglement equation of state showing how it
depends on the density of the superfluid.
1 Supported by NSF awards DMR-1553991 and PHY-1125915
10:48AM E20.00015 Effective Hubbard model for Helium atoms adsorbed on a graphite , YUICHI
MOTOYAMA, The Institute for Solid State Physics, The University of Tokyo, AKIKO MASAKI-KATO, RIKEN, NAOKI KAWASHIMA, The Institute for Solid
State Physics, The University of Tokyo Helium atoms adsorbed on a graphite is a two-dimensional strongly correlated quantum system and it has been an
attractive subject of research for a long time. A helium atom feels Lennard-Jones like potential (Aziz potential [1]) from another one and corrugated potential
from the graphite [2]. Therefore, this system may be described by a hardcore Bose Hubbard model with the nearest neighbor repulsion on the triangular lattice,
which is the dual lattice of the honeycomb lattice formed by carbons. A Hubbard model is easier to simulate than the original problem in continuous space,
but we need to know the model parameters of the effective model, hopping constant t and interaction V. In this presentation, we will present an estimation
of the model parameters from ab initio quantum Monte Carlo calculation in continuous space in addition to results of quantum Monte Carlo simulation for an
obtained discrete model. [1] R. A. Aziz, V. P. S. Nain, J. S. Carley, W. L. Taylor and G. T. McConville, J. Chem. Phys. 70, 4330 (1979). [2] W. E. Carlos and
M. W. Cole, Surf. Sci. 91, 339 (1980).

Session E21 DPOLY: Polymer Physics Prize Hall I-1 - Juan de Pablo, University of Chicago
8:00AM E21.00001 Polymer Physics Prize Talk , MONICA OLVERA DE LA CRUZ, Northwestern Univ Polymer electrolytes
have been particularly difficult to describe theoretically given the large number of disparate length scales involved in determining their physical properties. The
Debye length, the Bjerrum length, the ion size, the chain length, and the distance between the charges along their backbones determine their structure and
their response to external fields. We have developed an approach that uses multi-scale calculations with the capability of demonstrating the phase behavior
of polymer electrolytes and of providing a conceptual understanding of how charge dictates nano-scale structure formation. Moreover, our molecular dynamics
simulations have provided an understanding of the coupling of their conformation to their dynamics, which is crucial to design self-assembling materials, as well
as to explore the dynamics of complex electrolytes for energy storage and conversion applications.
8:36AM E21.00002 Emerging Insights into Directed Assembly: Taking Examples from Nature
to Design Synthetic Processes , JUAN J. DE PABLO, University of Chicago There is considerable interest in controlling the assembly of
polymeric material in order to create highly ordered materials for applications. Such materials are often trapped in metastable, non-equilibrium states, and the
processes through which they assemble become an important aspect of the materials design strategy. An example is provided by di-block copolymer directed
self-assembly, where a decade of work has shown that, through careful choice of process variables, it is possible to create ordered structures whose degree of
perfection meets the constraints of commercial semiconductor manufacturing. As impactful as that work has been, it has focused on relatively simple materials
neutral polymers, consisting of two or at most three blocks. Furthermore, the samples that have been produced have been limited to relatively thin films,
and the assembly has been carried out on ideal, two-dimensional substrates. The question that arises now is whether one can translate those achievements to
polymeric materials having a richer sequence, to monomers that include charges, to three-dimensional substrates, or to active systems that are in a permanent
non-equilibrium state. Building on discoveries from the biophysics literature, this presentation will review recent work from our group and others that explains
how nature has evolved to direct the assembly of nucleic acids into intricate, fully three-dimensional macroscopic functional materials that are not only active,
but also responsive to external cues. We will discuss how principles from polymer physics serve to explain those assemblies, and how one might design a new
generation of synthetic systems that incorporate some of those principles.
9:12AM E21.00003 Programming the Assembly of Unnatural Materials with Nucleic Acids. ,
CHAD MIRKIN, Northwestern University Nature directs the assembly of enormously complex and highly functional materials through an encoded class of
biomolecules, nucleic acids. The establishment of a similarly programmable code for the construction of synthetic, unnatural materials would allow researchers
to impart functionality by precisely positioning all material components. Although it is exceedingly difficult to control the complex interactions between atomic
and molecular species in such a manner, interactions between nanoscale components can be directed through the ligands attached to their surface. Our
group has shown that nucleic acids can be used as highly programmable surface ligands to control the spacing and symmetry of nanoparticle building blocks
in structurally sophisticated and functional materials. These nucleic acids function as programmable bonds between nanoparticle atoms, analogous to a
nanoscale genetic code for assembling materials. The sequence and length tunability of nucleic acid bonds has allowed us to define a powerful set of design rules
for the construction of nanoparticle superlattices with more than 30 unique lattice symmetries, tunable defect structures and interparticle spacings, and several
well-defined crystal habits. Further, the nature of the nucleic acid bond enables an additional level of structural control: temporal regulation of dynamic material
response to external biomolecular and chemical stimuli. This control allows for the reversible transformation between thermodynamic states with different
crystal symmetries, particle stoichiometries, thermal stabilities, and interparticle spacings on demand. Notably, our unique genetic approach affords functional
nanoparticle architectures that, among many other applications, can be used to systematically explore and manipulate optoelectronic material properties, such
as tunable interparticle plasmonic interactions, microstructure-directed energy emission, and coupled plasmonic and photonic modes.
9:48AM E21.00004 Does Prescribed Randomness Hold the Key to Interface Synthetic and
Natural Systems?1 , TING XU, Univ of California - Berkeley The bottlenecks to engineering biomimetic functional materials are not only to
duplicate hierarchical structures, but also to manipulate the system dynamics. Bio-inspired responsive materials have been investigated extensively within the
past few decades with much success. Yet, the level of control of these complex systems is still rather simplistic. More importantly, we have yet to uncover the
design rules to synergize natural and synthetic building blocks that allows us to go beyond just a few specific families of natural building blocks. I am going to
discuss our recent studies that demonstrated the feasibility to develop synthetic protein-like polymers that can interface with natural proteins and biomachinaries.
Rational design of these protein-like polymers thus opens a viable approach toward functional materials based on natural components.
1 The work is supported by DOD-ARO W911NF-16-1-0405
10:24AM E21.00005 Integration of Covalent and Supramolecular Polymers , SAMUEL STUPP, North-
western Univ Supramolecular polymers with their energy-tunable noncovalent bonds among structural units have inherent potential as materials that are
reversibly responsive, dynamic, adaptable, or capable of integrating synergistic functions. The possibility of programming interactions in these systems also
provides a good platform to design hierarchical structures. Covalent polymers, on the other hand, can provide robust mechanical properties but have only
limited capacity to sustain long range order and short time scale dynamics. The integration of covalent and supramolecular polymers offers potential to design
soft matter with novel functionality by virtue of the combination of order, rapid dynamics, and high mechanical properties. This lecture will provide examples
of such hybrid polymers and some of their properties, including systems generated by simultaneous covalent and supramolecular polymerization, and others in
which the covalent and supramolecular phases are formed sequentially.

Session E22 DCMP: Nematicity and the Valley Degree of Freedom New Orleans Theater A - Steve
Kivelson, Stanford University
8:00AM E22.00001 Quantum Hall Electron Nematics1 , ALLAN MACDONALD, Univ of Texas, Austin In 2D electron
systems hosted by crystals with hexagonal symmetry, electron nematic phases with spontaneously broken C3 symmetry are expected to occur in the quantum
Hall regime when triplets of Landau levels associated with three different Fermi surface pockets are partially filled. The broken symmetry state is driven by
intravalley Coulombic exchange interactions that favor spontaneously polarized valley occupations. I will discuss three different examples of 2D electron systems
in which this type of broken symmetry state is expected to occur: i) the SnTe (111) surface 2 , ii) the Bi (111) surface 3 . and iii) unbalanced bilayer4 graphene.
This type of quantum Hall electron nematic state has so far been confirmed only in the Bi (111) case, in which the anisotropic quasiparticle wavefunctions
of the broken symmetry state were directly imaged. In the SnTe case the nematic state phase boundary is controlled by a competition between intravalley
Coulomb interactions and intervalley scattering processes that increase in relative strength with magnetic field. An in-plane Zeeman field alters the phase
diagram by lifting the three-fold Landau level degeneracy, yielding a ground state energy with 2/3 periodicity as a function of Zeeman-field orientation angle.
I will comment on the possibility of observing similar states in the absence of a magnetic field.
1 Supported by DOE Division of Materials Sciences and Engineering grant DE-FG03-02ER45958

2 Xiao Li, Fan Zhang, and A.H. MacDonald, Phys. Rev. Lett. 116, 026803 (2016).
3 Benjamin E. Feldman et al., Science, 354, 316-321 (2016).
4 Xiao Li and A.H. MacDonald, to be published (2017).
8:36AM E22.00002 Visualizing Landau Orbits and a Nematic Quantum Hall Liquid with the
Scanning Tunneling Microscope , ALI YAZDANI, Princeton Universtiy Nematic quantum fluids with wavefunctions that break the
underlying crystalline symmetry can form in interacting electronic systems. We examine the quantum Hall states that arise in high magnetic fields from
anisotropic hole pockets on the Bi(111) surface. Spectroscopy performed with a scanning tunneling microscope shows that a combination of local strain and
many-body Coulomb interactions lift the six-fold Landau level (LL) degeneracy to form three valley-polarized quantum Hall states. We image the resulting
anisotropic LL wavefunctions and show that they have a different orientation for each broken-symmetry state. The wavefunctions correspond precisely to those
expected from pairs of hole valleys and provide a direct spatial signature of a nematic electronic phase. Reference: Benjamin E. Feldman, Mallika T. Randeria,
Andras Gyenis, Fengcheng Wu, Huiwen Ji, R. J. Cava, Allan H. MacDonald, Ali Yazdani, Science 354, 6310 (2016).
9:12AM E22.00003 Quantum Hall Valley Nematics: From Field Theories to Microscopic
Models1 , SIDDHARTH PARAMESWARAN, University of California, Irvine The interplay between quantum Hall ordering and spontaneously broken
internal symmetries in two-dimensional electron systems with spin or pseudospin degrees of freedom gives rise to a variety of interesting phenomena,
including novel phases, phase transitions, and topological excitations. I will discuss a theory of broken-symmetry quantum Hall states, applicable to a class of
multivalley systems, where the symmetry at issue is a point-group element that combines a spatial rotation with a permutation of valley indices. I will explore
its ramifications for the phase diagram of a variety of experimental systems, such as AlAs and Si quantum wells and the surface states of bismuth. I will
also discuss unconventional transport phenomena in these phases in the presence of quenched randomness, and the possible mechanisms of selection between
degenerate broken-symmetry phases in clean systems.
References:
[1] D.A. Abanin, S.A. Parameswaran, S.A. Kivelson and S.L. Sondhi, Phys. Rev. B 82, 035428 (2010).
[2] A. Kumar, S.A. Parameswaran and S.L. Sondhi, Phys. Rev. B 88, 045133 (2013).
[3] A. Kumar, S.A. Parameswaran and S.L. Sondhi, Phys. Rev. B. 93, 014442 (2016).
1I acknowledge support from NSF DMR-1455366.
9:48AM E22.00004 Valleytronics and Nematicity in bulk bismuth , ZENGWEI ZHU, Huazhong University of
Science and Technology In bismuth, a low-carrier-density and high-mobility semi-metal, the three rotationally equivalent electron pockets (valleys) have a
Dirac-like dispersion and can be confined to their lowest Landau level with a relatively small magnetic field. A magnetic field rotating in the binary-bisectrix
plays the role of a valley valve tuning the contribution of each valley to the total conductivity along trigonal axis [1]. An extensive study of angle-dependent
transverse magnetoresistance quantifies the mobility tensor of both electrons and holes [2]. The temperature dependence of mobility indicates that inelastic
resistivity is dominated by carrier-carrier scattering. The C3 symmetry of the underlying lattice is suddenly lost at low temperature and high magnetic field [1,
2]. This may be caused by a valley-nematic phase transition [3] driven by the large anisotropy in the effective mass of electrons. By extending the measurements
to still higher magnetic fields (far beyond the quantum limit), we found that one (when the field is oriented along the bisectrix axis) or two (when it is along the
binary axis) valleys become totally empty. Drying up a Fermi sea leads to a dramatic enhancement in electric conductance. We attribute this enhancement to
transfer of carriers between valleys with highly anisotropic mobilites. The non-interacting picture can explain most of the data. However, Coulomb interaction
may play a role in shaping the fine details [4]. 1. Z. Zhu et al. Nature Phys 8, 89 (2012) 2. A. Collaudin et al. Phys. Rev. X 5, 021022 (2015) 3. D. A.
Abanin et al. , Phys. Rev. B 82, 035428 (2010) 4. Z. Zhu et al. arXiv:1608.06199 (2016)
10:24AM E22.00005 Suppressed magnetic circular dichroism and valley-polarized magnetoab-

sorption due to the mass anisotopy in Bi , ALEXEY B. KUZMENKO, University of Geneva We measure broadband far-infrared
magneto-optical conductivity spectra of pure bismuth separately for left- and right-handed circular polarizations in magnetic fields up to 7 T that allows us to
obtain the magnetic circular dichroism (MCD). Thanks to a high spectral resolution we distinguish the Landau level (LL) transitions in the Dirac-like electron
and the parabolic hole bands. The hole transitions exhibit a full (100%) MCD as is indeed expected for a circular cyclotron orbit. However, the MCD for
electron-pocket transitions is reduced to only 131%. This strong suppression can be attributed to the huge effective-mass anisotropy ( 200) in the electron
pockets and can be generally interpreted as a signature of the mismatch between the spatial metric experienced by the photons and the electrons. An important
consequence of this observation is that the magneto-absorption in bismuth is highly valley sensitive, which paves the way to future valleytronic applications in
materials with a strong effective-mass anisotropy. [1] P.J. de Visser, J. Levallois, M.K. Tran, J.-M. Poumirol, I.O. Nedoliuk, J. Teyssier, C. Uher, D. van der
Marel, and A. B. Kuzmenko, Phys. Rev. Lett. 117, 017402 (2016).

Session E23 DCMP: Majorana States in Topological Superconductors New Orleans Theater B - Andrei
Bernevig, Princeton University
8:00AM E23.00001 Transport signatures of chiral Majorana edge modes , STEPHAN RACHEL, Techische
Universitaet Dresden Majorana states in condensed matter physics hold unprecedented potential as a novel platform for quantum computing. Recent
groundbreaking experiments have demonstrated that Majorana bound states can be realized at the end of chains of iron atoms located on a lead s-wave
superconductor. A recent proposal focuses on the possibility to generalize from Shiba chains to Shiba islands. The topological phases are expected to
possess propagating Majorana edge states.
In this talk, I will demonstrate that the topological nature of such propagating Majorana edge states can be identified through transport measurement using
a scanning tunneling microscope (STM). I will show that the differential conductance of Majorana edge states can be quantized, and in certain situations equal
to the quantum of conductance times the magnitude of the Chern number. Implications of these results for future experiments are discussed.
8:36AM E23.00002 Design of Majorana Edge States in Topological Superconductors1 , DIRK MORR,
University of Illinois at Chicago The experimental observation of Majorana bound states in topological superconductors represents a major breakthrough in
realizing their applications in quantum computation. Recent proposals focusing on the creation of Majorana states on the edges of 2D magnetic islands have
raised the question of whether Majorana states can also emerge in more complex spatial structures of magnetic islands or layers and s-wave superconductors.
In this talk, I discuss the design of Majorana edge states in magnetic-superconducting hybrid structures and their stability with regards to the spatial form of
the magnetic order and spatial variations in the superconducting order parameter. I show that by investigating the relation between local transport properties
as reflected in the spatial flow of charge and global transport properties of topological states [1], one can identify transport characteristics of Majorana states,
such as a quantized conductance, that distinguish them from conventional Shiba states [2]. We demonstrate the existence and unconventional spatial structure
of superconducting triplet correlations which can be both time reversal (TR) breaking and TR preserving within the same system [2]. While these correlations
exists both in the topologically trivial as well as non-trivial phases, low-energy edge modes that carry a supercurrent exist only in the topologically non-trivial
phases. Implications for the existence or lack of chiral edge modes in triplet superconductors will be discussed. References: [1] J. Van Dyke and D. K. Morr ,
Controlling the Flow of Spin and Charge in Nanoscopic Topological Insulators,Phys. Rev. B 93, 081401(R) (2016), Rapid Communication. [2] S. Rachel and
D.K.Morr, Design of Majorana Edge States in Topological Superconductors, unpublished.
1 This project was supported by the U. S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-FG02-05ER46225
9:12AM E23.00003 Majorana bound states in atomic structures , STEVAN NADJ-PERGE, California Institute
of Technology Majorana bound states are zero-energy excitations predicted to localize at the edge of a one-dimensional (1D) topological superconductor.
Such excitations are reported in several 1D experimental systems based on semiconductor nanowires and ferromagnetic atomic chains coupled to s-wave
superconductors. The next set of experiments is therefore expected to go beyond simple spectroscopy measurements and aim at establishing the necessary
control over these excitations. In this talk, I will discuss potential ways of achieving such control of Majorana states in atomic size structures.
9:48AM E23.00004 From single magnetic adatoms on superconductors to coupled spin chains1
, KATHARINA J. FRANKE, Freie Universitat Berlin Magnetic adsorbates on conventional s-wave superconductors lead to exchange interactions that induce
Yu-Shiba-Rusinov (YSR) states inside the superconducting energy gap. Here, we employ tunneling spectroscopy at 1.1 K to investigate magnetic atoms and
chains on superconducting Pb surfaces. We show that individual Manganese (Mn) atoms give rise to a distinct number of YSR-states. The single-atom junctions
are stable over several orders of magnitude in conductance. We identify single-electron tunneling as well as Andreev processes [1]. When the atoms are brought
into sufficiently close distance, the Shiba states hybridize, thus giving rise to states with bonding and anti-bonding character. It has been shown that the
Pb(110) surface supports the self-assembly of Fe chains, which exhibit fingerprints of Majorana bound states [2]. Using superconducting tips, we resolve a rich
subgap structure including peaks at zero energy and low-energy resonances, which overlap with the putative Majorana states [3].
References:
[1] M. Ruby, et al., Phys. Rev. Lett. 115, 087001 (2015).
[2] S. Nadj-Perge, et al., Science 346, 602 (2014).
[3] M. Ruby, et al., Phys. Rev. Lett. 115, 197204 (2015).
1 Wegratefully acknowledge funding by the Deutsche Forschungsgemeinschaft through collaborative research Grant Sfb 658, and through Grant FR2726/4,
as well by the European Research Council through Consolidator Grant NanoSpin.
10:24AM E23.00005 Shiba lattices as novel platforms for topological superconductivity , TITUS
NEUPERT, University of Zurich I will discuss forms of topological superconductivity that can arise when the surface of a bulk superconductor is decorated with
a one- or two-dimensional lattice of magnetic or nonmagnetic impurities. For example, if magnetic impurities order ferromagnetically and the superconducting
surface supports a sufficiently strong Rashba-type spin-orbit coupling, Shiba sub-gap states at impurity locations can hybridize into Bogoliubov bands with
non-vanishing, sometimes large, Chern number C. This topological superconductor supports C chiral Majorana edge modes. I will discuss phase diagrams for
model two-dimensional superconductors, both in the limit of dilute and dense magnetic impurity lattices. To address potential experimental systems, stable
configurations of ferromagnetic iron atoms on the Pb (111) surface are identified and it is proposed that ferromagnetic adatoms on Pb surfaces can provide a
versatile platform for two-dimensional topological superconductivity. In the one-dimensional case, I will cover both the physics of magnetic and nonmagnetic
impurity chains on the surface of conventional and unconventional superconductors.

Session E24 GMAG: Spin Orbit Torques and Spin Waves New Orleans Theater C - Chris Hammel, Ohio
State University
8:00AM E24.00001 A reconfigurable waveguide for energy-efficient transmission and local

manipulation of information in a nanomagnetic device1 , ADEKUNLE ADEYEYE, Natl Univ of Singapore In the last
few years, interest in propagating-spin-wave based devices has grown largely due to advances in nanotechnology which allows shapes of geometrically confined
magnonic elements to be fabricated, the development of new advanced experimental techniques for studying high-frequency magnetization dynamics and the
potential use of spin waves as information carriers in spintronic applications. The first part of this talk will focus on design and fabrication strategies for
synthesizing nanomagnetic networks with deterministic magnetic ground states [1]. Reliable reconfiguration between ferromagnetic (FM), antiferromagnetic
(AFM) and ferrimagnetic ground magnetic states will be shown in rhomboid nanomagnets which stabilize to unique ground states upon field initialized along
their short axis [2]. In the second part, a new waveguide consisting of dipolar coupled rhombic shaped nanomagnetic chain that eliminate the requirement of a
stand-by power during operation will be presented [3]. The sizes of the nanomagnets are small enough to retain their correct magnetic states once initialized.
It will be shown that our waveguide could be used to send spin wave signal around a corner without any stand-by power. Another important parameter for
device operation is the manipulation of the output signal, which is similar to a gating operation in a transistor. In our design, gating operation is demonstrated
by switching the magnetization of single/multiple nanomagnets in the waveguides in order to manipulate the spin wave amplitude at the output. [1] A. Haldar
and A. O. Adeyeye, ACS Nano 10, 1690-1698 (2016). [2] A. Haldar and A. O. Adeyeye, Appl. Phys. Lett. 108, 022405 (2016). [3] A. Haldar, D. Kumar and
A. O. Adeyeye, Nature Nanotech 11,437-443 (2016).
1 This work is supported by the National Research Foundation, Prime Ministers Office, under CRP 10-2012-03
8:36AM E24.00002 Excitation of propagating spin waves by pure spin current , SERGEJ DEMOKRITOV,
University of Muenster Recently it was demonstrated that pure spin currents can be utilized to excite coherent magnetization dynamics, which enables
development of novel magnetic nano-oscillators. Such oscillators do not require electric current flow through the active magnetic layer, which can help to reduce
the Joule power dissipation and electromigration. In addition, this allows one to use insulating magnetic materials and provides an unprecedented geometric
flexibility. The pure spin currents can be produced by using the spin-Hall effect (SHE). However, SHE devices have a number of shortcomings. In particular,
efficient spin Hall materials exhibit a high resistivity, resulting in the shunting of the driving current through the active magnetic layer and a significant Joule
heating. These shortcomings can be eliminated in devices that utilize spin current generated by the nonlocal spin-injection (NLSI) mechanism. Here we review
our recent studies of excitation of magnetization dynamics and propagating spin waves by using NLSI. We show that NLSI devices exhibit highly-coherent
dynamics resulting in the oscillation linewidth of a few MHz at room temperature. Thanks to the geometrical flexibility of the NLSI oscillators, one can utilize
dipolar fields in magnetic nano-patterns to convert current-induced localized oscillations into propagating spin waves. The demonstrated systems exhibit efficient
and controllable excitation and directional propagation of coherent spin waves characterized by a large decay length. The obtained results open new perspectives
for the future-generation electronics using electron spin degree of freedom for transmission and processing of information on the nanoscale. References: V. E.
Demidov et al., Nature Materials 11, 1028 (2012); V. E. Demidov et al., Sci. Rep. 5, 8578 (2015); V. E. Demidov et al., Appl. Phys. Lett. 107, 202402
(2015); V. E. Demidov et al., Nat. Commun. 7, 10446 (2016).
9:12AM E24.00003 Magnon Condensates in Spin-Transfer Torque Nanocontacts1 , ANDREW D.

KENT, Department of Physics, New York University In ferromagnets with uniaxial magnetic anisotropy there is an attractive interaction between spin-wave
excitations or magnons. This can lead to the formation of a magnon condensate, predicted in the late 1970salso known as a magnetic droplet soliton [1].
Only recently has it been possible to realize this state experimentally by creating a non-equilibrium magnon population using spin-transfer torques from a
spin-polarized current. Experiments are conducted using a nanocontact to a thin film with perpendicular magnetic anisotropy [3-6]. DC and high frequency
transport measurements demonstrate that magnetic droplet solitons exhibit a strong hysteretic response to field and current, showing the existence of bistable
states: droplet and non-droplet states [4]. We also present the first direct observation of droplet solitons using scanning transmission x-ray microscopy (SXTM)
[5]. Element resolved x-ray magnetic circular dichroism images show an abrupt onset of magnetic solitons at a threshold current, as predicted by theory [2].
The amplitude of the excitation, however, is far less than predicted. A possible origin of this discrepancy is a resonant drift instability, whereby the droplet
periodically moves out of the contact region, annihilates and renucleates in the nanocontact [6,7]. Our recent measurements of the time scale for droplet
generation and annihilation with pulsed currents show that annihilation takes several ns but the generation time is much longer, 100 ns. These recent results
will be presented along with a prespective on future experiments with magnon condensates.
1. A. Ivanov and A. M. Kosevich JETP 45, 1050 (1978)
2. M. A. Hoefer, T. J. Silva, and M. W. Keller, PRB 82, 054432 (2010)
3. M. Mohseni et al., Science 339, 1295 (2013)
4. F. Macia, D. Backes and A. D. Kent, Nat. Nano. 9, 992 (2014)
5. D. Backes, F. Macia, S. Bonetti, R. Kukreja, H. Ohldag and A. D. Kent, PRL 115, 127205 (2015)
6. S. Lendnez, N. Statuto, D. Backes A. D. Kent and F. Macia, PRB 92, 174426 (2015)
7. P. Wills, E. Iacocca, and M. A. Hoefer, PRB 93, 144408 (2016)
1 In
collaboration with F. Macia, D. Backes, S. Bonetti, R. Kukreja, H. Ohldag, S. Lendinez, N. Statuto, J. Hang and C. Hahn. Supported in part by
NSF-DMR-1309202 & 1610416.
9:48AM E24.00004 Neuromorphic computing with spin-torque nano-oscillators1 , JULIE GROLLIER,

CNRS-Thales lab, Palaiseau, France The brain displays many features typical of non-linear dynamical networks, such as synchronization or complex transient
behaviour. These observations have inspired a whole class of models that harness the power of complex non-linear dynamical networks for computing. In this
framework, neurons are modeled as non-linear oscillators, and synapses as the coupling between oscillators. These abstract models are very good at processing
waveforms for pattern recognition. However there are very few hardware implementations of these systems, because large numbers of interacting non-linear
oscillators are indeed. Magnetic nano-devices, and in particular spin-torque oscillators are interesting in this context because of their tunability combined with
their small size, CMOS compatibility, endurance and speed 2 . In this talk, I will show different ways of leveraging the non-linear dynamics of spin-torque
nano-oscillators for neuromorphic computing, and present our first experimental results of speech recognition.
1 ERC grant bioSPINspired 682955

2 J. Grollier, D. Querlioz, M.D. Stiles, Spintronic nanodevices for bioinspired computing, PIEEE 104, 2024 (2016)
10:24AM E24.00005 Long-range mutual synchronization of spin Hall nano-oscillators. , JOHAN

AKERMAN, University of Gothenburg We present the first experimental demonstration of mutual synchronization of up to nine nano-constriction based spin
Hall nano-oscillators (SHNOs) [1]. The mutual synchronization is observed both as a strong increase in the power and coherence of the electrically measured
microwave signal. The mutual synchronization is also optically probed using scanning micro-focused Brillouin light scattering microscopy (-BLS), providing the
first direct imaging of synchronized nano-magnetic oscillators. Through tailoring of the region connecting two SHNOs, we are able to extend the synchronization
range to 4 m. Given the design flexibility of nano-constriction SHNOs [2], and the very long synchronization range, we argue that our results open up
many research and application opportunities where coherent phase locking is believed to be advantageous, e.g. for energy efficient spin wave computing on the
nanoscale. [1] A. A. Awad, P. Durrenfeld, A. Houshang, M. Dvornik, E. Iacocca, R. K. Dumas, and J. Akerman, Nature Physics, 10.1038/nphys3927 (2016).
[2] V. E. Demidov, S. Urazhdin, A. Zholud, A. V. Sadovnikov, and S. O. Demokritov, Appl. Phys. Lett. 105, 172410 (2014)

Session E25 DCP: Chemical Physics of Multichromophores II 288 - Tim Berkelbach, University of Chicago
8:00AM E25.00001 Conditional energy transfer: Towards molecular excitonic Gates. , ALAN
ASPURU-GUZIK, Harvard University In this talk, I will describe an approach that we developed to carry out conditional energy transfer. In particular,
we propose a multi-chromophore ultrafast approach that based on a defined pulse sequence, allows for directing energy transfer on selected pathways. If
experimentally realized, this proposal opens the doors to applications in a variety of fields, although we concentrate on biomolecular labeling as one of the most
promising ones.
8:36AM E25.00002 Quantum-classical master equation approach to energy transfer dynamics
in multichromophoric systems , AARON KELLY, Dalhousie Univ, WILLIAM PFALZGRAFF, ANDRES MONTOYA-CASTILLO, THOMAS
MARKLAND, Stanford University Quantum-classical and semiclassical dynamics methods offer a hierarchy of rigorous approaches to treat non-equilibirum
condensed phase relaxation processes, such as electronic excitation energy transfer in multi-chromophore systems. Each tier of this hierarchy offers a different
balance between accuracy and computational cost. However, for problems containing large numbers of degrees of freedom, or that involve many quantum
states, or where an ab initio treatment of the electronic states is required, only the lowest tiers of this hierarchy are likely to be practical due to computational
limitations. In this talk I will discuss our recent work related to combining these methods with the generalized quantum master equation (GQME) framework. In
many cases these techniques can be made both more accurate and more efficient, allowing large systems to be simulated with good accuracy. I will demonstrate
the abilities and benefits of this approach in describing electronic energy transfer processes in multi-chromophoric light harvesting systems, such as LHC-II, and
in developing new theoretical tools for modeling nonlinear optical spectra.
8:48AM E25.00003 Interference of Interchromophoric Energy Transfer Pathways in -

Conjugated Macrocycles , TAMMIE NELSON, Los Alamos National Lab, LAURA ALFONSO-HERNANDEZ, Universidad Nacional de
Quilmes/CONICET, MAXIM GELIN, Technische Universitat Munchen, JOHN LUPTON, Universitat Regensburg, SERGEI TRETIAK, Los Alamos National
Lab, SEBASTIAN FERNANDEZ-ALBERTI, Universidad Nacional de Quilmes/CONICET The interchromophoric energy transfer pathways between weakly
coupled chromophore units in a -conjugated phenylene-ethynylene macrocycle and its half ring analogue have been investigated using the nonadiabatic excited
state molecular dynamics (NA-ESMD) approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density
flux analysis adapted from the statistical minimum flow (SMF) method previously developed to investigate vibrational energy flow. Following photoexcitation,
transition density is primarily delocalized on two chromophore units and the system undergoes ultrafast energy transfer creating a localized excited state on a
single unit. In the macrocycle, distinct chromophore units donate transition density to a single acceptor unit but do not interchange transition density among
each other. We find that energy transfer in the macrocycle is slower than in the corresponding half ring due to the presence of multiple interfering energy
transfer pathways. Simulation results are validated by modeling the fluorescence anisotropy decay.
9:00AM E25.00004 Interfacial disorder drives charge separation in molecular semiconductors

, ADAM WILLARD, MIT One of the fundamental microscopic processes in photocurrent generation is the dissociation of neutral photo-excitations (i.e.,
Frenkel excitons) into free charge carriers (i.e., electrons and holes). This process requires the physical separation of oppositely charged electrons and holes,
which are held to together by an attractive electrostatic binding energy. In traditional inorganic-based photovoltaic (PV) materials, this binding energy is
generally small and easily overcome, however, in organic-based PVs (OPVs) the exciton binding energy can significantly exceed thermal energies. The inability
of bound charges to overcome this large binding energy has been implicated as a primary source of efficiency loss in OPVs. Here I present results from our
recent efforts to explore the role of static molecular disorder in mediating this process. Using a simple lattice model of exciton dynamics we demonstrate that
random spatial variations in the energetic landscape can mitigate the attractive Coulomb interaction between electrons and holes. We show that this effect
manifests as a reduction in the free energy barrier for exciton dissociation that grows more pronounced with increasing disorder. By considering the competition
between this thermodynamic effect and the disorder-induced slowing of dissociation kinetics we demonstrate that exciton dissociation yields are expected to
depend non-monotonically on the degree of static disorder.
9:36AM E25.00005 A coarse-gained model of exciton dynamics on long-chain conjugated poly-

mer system1 , ELIZABETH LEE, WILLIAM TISDALE, ADAM WILLARD, Massachusetts Inst of Tech-MIT A comprehensive understanding of exciton
dynamics in conjugated polymers is challenging, given the effects of electron-electron interactions , electron-nuclear coupling, and disorder at the molecular level
up to the device scale has on electronic and optical properties. We present a new phenomenological model for simulating the dynamics of excitons in long-chain
organic conjugated molecules. In our model, the polymer is described as a time-dependent array of ring-ring torsion angles mapped on a three-dimensional
coarse-grained beads. Exciton dynamics arise in direct response to the evolution of this torsional landscape along its excited state potential energy surface,
which includes exciton-induced forces (such as those that lead to self-trapping). The framework for generating an accurate description of these heterogeneous
excited state forces was developed based on the analysis of QCFF/PI, a type of mixed QM/MM simulations. We show that this model can reproduce transient
pump-probe experiments; we remark on the importance on the excited state force field when describing these systems. Then we go on to present molecular-level
physical insights into exciton dynamics in these polymer materials, which have been previously speculative, to help better engineer organic solar cells.
1 National Science Foundation (NSF-GFRP)
9:48AM E25.00006 First-principles simulation of transient x-ray absorption spectroscopy of

photo-excited molecular systems , DAS PEMMARAJU, Lawrence Berkeley National Laboratory and Stanford Linear Accelerator Lab-
oratory, KRISTINA CLOSSER, DAVID PRENDERGAST, Lawrence Berkeley National Laboratory, SIMES & MOLECULAR FOUNDRY COLLABORATION
COLLABORATION We explore the utility of beyond-ground-state density functional methods such as constrained density functional theory (c-DFT) and
time-dependent density functional theory (TDDFT) in the interpretation of time-resolved X-ray absorption spectroscopies investigating chemical dynamics in
photo-excited molecular systems. Recent results based on a methodology that combines a state-by-state self-consistent field description such as c-DFT with a
frequency domain linear-response TDDFT approach to model the core-level spectroscopy of photo-excited ring-opening dynamics in small molecular systems is
discussed. Illustrative case studies involving the strong-field ionization of Selenophene and resonant UV-vis excitation of 1,3-cyclohexadiene are presented.
10:00AM E25.00007 Atomistic absorption spectra and non-adiabatic dynamics of the LH2
complex with a GPU-accelerated ab initio exciton model , DAVID GLOWACKI, University of Bristol Recently, we
outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited
state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initio exciton framework to the 27 coupled
bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic
surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by
fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and
e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using
snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally
broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with
the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the
sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically
resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over
multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate
fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter-chromophore couplings. The scalability of our excitonic
computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical
motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.
10:36AM E25.00008 On-the-fly ab initio semiclassical dynamics for computing vibrationally
resolved electronic spectra1 , JIRI VANICEK, MARIUS WEHRLE, MIROSLAV SULC, SOLENE OBERLI, Ecole Polytechnique Federale de
Lausanne, LABORATORY OF THEORETICAL PHYSICAL CHEMISTRY TEAM We combine the thawed Gaussian approximation (TGA) with an on-the-fly
ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of oligothiophenes with up to five rings as well as absorption and photoelectron
spectra of ammonia. The efficiency of the OTF-AI-TGA permits treating all vibrational degrees of freedom on an equal footing even in pentathiophene with 105
vibrational degrees of freedom, thus obviating the need for the global harmonic approximation, popular for large systems. Besides reproducing almost perfectly
the experimental emission spectra, in order to provide a deeper insight into the associated physical and chemical processes, we also develop a novel systematic
approach to assess the importance and coupling between individual vibrational degrees of freedom during the dynamics. This allows us to explain how the
vibrational line shapes of the oligothiophenes change with increasing number of rings. [1] M. Wehrle, M. Sulc, and J. Vancek, J. Chem. Phys. 140, 244114
(2014).
[2] M. Wehrle, S. Oberli, and J. Vancek, J. Phys. Chem. A 119, 5685 (2015).
1 Swiss National Science Foundation Grant No. 200020 150098
10:48AM E25.00009 Anharmonic Densities of States A General Dynamics-Based Solution.1

, DARYA ALEINIKAVA, Benedictine University, JULIUS JELLINEK, CSE division, Argonne National Laboratory Density of states (DOS) is a fundamental
property that allows for construction of all the statistical mechanical characteristics of systems. It also plays a central role in chemical kinetics providing for
reaction rate constants. Regarding the vibrational DOS, the almost ubiquitous current practice is to use the framework of the harmonic approximation, within
which an exact solution for the DOS is available. A considerable effort over the last eight decades to go beyond the harmonic approximation produced a number
of solutions, all of which, however, are approximate and/or suffer from other limitations. Here we present an exact solution to the general problem of anharmonic
DOS. The solution is based on following the dynamical evolution of a system of interest on the relevant time-scale. As a consequence, the resulting anharmonic
DOSs are dynamically informed and reflect the actual dynamical evolution of a system. In general, they may depend on initial conditions and/or time, and can
be used to characterize both equilibrium and noneqilibrium processes. As such, they lay the foundation for formulation of new statistical mechanical frameworks
that incorporate time and are, by construction, ergodic with respect to actual dynamical behavior of systems. We illustrate our methodology through applications
to highly anharmonic atomic clusters.
1 Thework at Argonne was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department
of Energy, under Contract No. DE-AC02-06CH11357.

Session E26 DCP: Chemical Physics of Hydrogen Bonding III 289 - Dor Ben-Amotz, Purdue University
8:00AM E26.00001 Water at protein surfaces studied with femtosecond nonlinear

spectroscopy1 , HUIB J. BAKKER, AMOLF, Science Park 104, 1098 XG, Amsterdam We report on an investigation of the structure and dy-
namics of water molecules near protein surfaces with femtosecond nonlinear spectroscopic techniques. We measured the reorientation dynamics of water
molecules near the surface of several globular protein surfaces, using polarization-resolved femtosecond infrared spectroscopy. [1] We found that water molecules
near the protein surface have a much slower reorientation than water molecules in bulk liquid water. The number of slow water molecules scales scales with the
size of the hydrophobic surface of the protein. When we denature the proteins by adding an increasing amount of urea to the protein solution, we observe that
the water-exposed surface increases by 50% before the secondary structure of the proteins changes. This finding indicates that protein unfolding starts with
the protein structure becoming less tight, thereby allowing water to enter. With surface vibrational sum frequency generation (VSFG) spectroscopy, we studied
the structure of water at the surface of antifreeze protein III.[2] The measured VSFG spectra showed the presence of ice-like water layers at the ice-binding site
of the protein in aqueous solution, at temperatures well above the freezing point. This ordered ice-like hydration layers at the protein surface likely plays an
important role in the specific recognition and binding of anti-freeze protein III to nascent ice crystallites, and thus in its anti-freeze mechanism. [1] C.C.M. Groot
and H.J. Bakker, Proteins Take up Water Before Unfolding, J. Phys. Chem. Lett. 7, 18001804 (2016). [2] K. Meister, S. Strazdaite, A.L. DeVries, S. Lotze,
L.L.C. Olijve, I.K. Voets, and H.J. Bakker, Observation of ice-like water layers at an aqueous protein surface, Proc. Natl. Acad. Sci. USA 111, 17732-17736
(2014).
1 This research is supported by the Nederlandse organisatie voor Wetenschappelijk Onderzoek (NWO)
8:36AM E26.00002 Cold cluster snapshots of the Grotthuss proton relay mechanism in water
, MARK JOHNSON, Yale University The Grotthuss mechanism explains the anomalously high proton mobility in water as a sequence of proton transfers
along a hydrogen-bonded network. However, the vibrational spectroscopic signatures of this process are masked by the diffuse nature of the key bands in
bulk water. Here we report how the much simpler vibrational spectra of cold, composition-selected heavy water clusters, D+ (D2 O)n , can be exploited to
capture clear markers that encode the collective reaction coordinate along the proton transfer event. By complexing the solvated hydronium Eigen cluster,
D3 O+ (D2 O)3 , with increasingly strong H-bond acceptor molecules (H2 , N2 , CO, H2 O), we are able to track the frequency of every O-D stretch in the complex
as the transferring hydron is incrementally pulled from the central hydronium to a neighboring water molecule.
9:12AM E26.00003 Mechanism of Selective Adsorption of Ions to Aqueous Interfaces:

Graphene/Water vs. Air/Water , RICHARD SAYKALLY, University of California-Berkeley The behavior of ions at aqueous interfaces
has been a subject of much controversy for over a century. By exploiting the strong charge-transfer-to-solvent (CTTS) resonances of selected anions in aqueous
electrolytes, their adsorption properties have measured by deep UV-SHG spectroscopy methods for both air/water and graphene/water interfaces. Temperature
and concentration dependences determined by both experiment and computer simulations for the air/water case reveal that the strong interfacial adsorption
observed for weakly hydrated ions is enthalpically driven by hydration forces and impeded by a novel entropy effect(capillary wave suppression). Extension
of this approach to the water-graphene interface reveals a surprising similarity to the air-water case, albiet with different mechanistic details. Our recent
development of a broadband deep UV SFG spectroscopy technique has produced detailed CTTS spectra of interfacial ions, for which comparisons with bulk
CTTS spectra provide additional new insights.
D.E. Otten, P. Shaffer, P. Geissler, R.J. Saykally, Elucidating the Mechanism of Selective Ion Adsorption to the Liquid Water Surface, PNAS 109,
701(2012).
9:24AM E26.00004 The origin of the extremely different solubilities of polyethers in water ,
AMBUJ TIWARI, MARTIJN TROS, BERND ENSING, Van t Hoff Institute for Molecular Sciences, University of Amsterdam, The Netherlands, JOHANNES
HUNGER, MISCHA BONN, Max Planck Institute for Polymer Research, Department of Molecular spectroscopy, Ackermannweg 10, 55128 Mainz, Germany,
GERTIEN SMITS, Swammerdam Institute for Life Sciences, University of Amsterdam, Science Park 904, 1098XH Amsterdam, The Netherlands, DANIEL
BONN, Institute of Physics, University of Amsterdam, The Netherlands, SANDER WOUTERSEN, Van t Hoff Institute for Molecular Sciences, University of
Amsterdam, The Netherlands Abstract: The solubilities of polyethers in water are surprisingly counter-intuitive. The best-known example is the difference
between polyethylene glycol ([-CH2 -CH2 -O-]n ) which dissolves up to 0.5 kg/l, and polyoxymethylene ([-CH2 -O-]n ) which is completely insoluble in water,
exactly the opposite of what one expects from the ratio of hydrophobic to hydrophilic parts in these molecules. Similar anomalies exist for oligomeric and
cyclic polyethers. To solve this apparent mystery, we use femtosecond vibrational and GHz dielectric spectroscopy with complementary ab initio calculations
and molecular dynamics simulations. We find that the dynamics of water molecules solvating polyethers is fundamentally different depending on their C/O
composition. The calculations and simulations show that this because the partial charge on the O atoms depends on the number of C atoms by which they are
separated. Our results show that quantum effects can have a major impact on aqueous solubilities.
9:36AM E26.00005 Vibrational Characterization of the Hydrogen Bonding Network of a Mi-

crosolvated Ruthenium Polypyridyl Electrocatalytic Water Oxidation Intermediate , ERIN DUFFY,
JONATHAN VOSS, ETIENNE GARAND, Univ of Wisconsin, Madison Detailed molecular-level understanding of the electrocatalytic mechanism of homo-
geneous water oxidation remains elusive due to the difficulty of studying reaction intermediates by traditional analytical methods. Our experimental apparatus
combines an electrospray ionization source, two cryogenic ion traps, and a time-of-flight photofragmentation infrared spectrometer for the controlled formation
and vibrational interrogation of solvated ionic clusters. We have utilized this approach to acquire infrared spectra of stepwise-solvated [Ru(tpy)(bpy)(OH)]2+
(tpy = 2,20 ;60 ,2-terpyridine, bpy = 2,20 -bipyridine), an electrochemical intermediate of the well-known molecular catalyst, [Ru(tpy)(bpy)(OH2 )]2+ . Through
comparison with the spectra of microsolvated [Ru(tpy)(bpy)(OH2 )]2+ , insights into the role of the hydrogen bonding network on catalytic structure and activity,
specifically proton-coupled electron transfer (PCET), will be discussed.
9:48AM E26.00006 Methane Clathrate at Gas-Water Interface Studied by Sum Frequency

Vibrational Spectroscopy , RONGDA LIANG, HUIJIE XU, SHUMEI SUN, CHUANSHAN TIAN, Fudan Univ Methane clathrate (hydrate) is
a rich resource of naturally occurring crystalline substance comprising a guest methane molecule embedded in a water cage at low temperature and high pressure.
Despite its great importance in energy, climate effect and gas/oil transportation, the initial formation process of gas clathrate remains elusive, particularly in
experiment. In this work, using sum-frequency vibrational spectroscopy (SFVS), we reported our experimental observation of methane clathrate formed at
water-gas interface, where both water and methane molecules are abundant in the hetero-interfacial region, in a large range of temperature and pressure. The
surface vibrational spectrum of gas clathrate was obtained for the first time. The resultant SF spectrum reveals that clathrate-like water network develops at
interface much earlier than the thermodynamic phase transition point of the bulk clathrate. Our results provide molecular-level understandings of structure and
formation process of gas hydrate at the interface, which has important bearing on inhibition of blockage in gas (oil) pipelines, carbon dioxide sequestration,
chemical energy storage and so on.
10:00AM E26.00007 Combining Ion Mobility Mass Spectrometry and Molecular Dynamics -
a look at the conformational behaviour during water droplet evaporation. , LUKASZ MIGAS, ELEANOR
DICKINSON, Univ of Manchester, REBECCA BEVERIDGE, Vienna Biocenter, RICHARD KRIWACKI, St. Jude Childrens Research Hospital, GARY DAUGH-
DRILL, USF, PERDITA BARRAN, Univ of Manchester Intrinsically Disordered Proteins (IDPs) lack stable secondary and tertiary structure yet fulfil a
myriad of functions within their native environments. Determination of the conformational landscape of such heterogeneous ensemble is challenging and mass
spectrometry (MS) and ion mobility mass spectrometry (IM-MS) offer unique benefits for structural biology, complementing existing techniques. IM-MS is able
to determine the conformational spread of a given protein or protein-complex in vacuo in terms of a collision cross section. In order to best relate the gas phase
conformational diversity to that present in solution it is essential to consider how desolvation alters the stable conformations and the increased importance of
self-solvation in a solvent-free environment. Here we present the results of MD and IM-MS experiments from oncogenic IDPs, namely the C-terminus of the
KID domain of p27 and the N-terminal transactivation domain of p53. For both proteins the experimental charge state distribution is used to prepare starting
structures with different protonation states. Independent MD trajectories of each charge state are performed with explicit solvent which is then evaporated as
water molecules move further from the protein core simulating the desolvation process.
10:12AM E26.00008 Optical fingerprints of solid-liquid interfaces: a joint ATR-IR and first
principles investigation1 , L. YANG, F. NIU, S. TECKLENBURG, M. PANDER, S. NAYAK, A. ERBE, S. WIPPERMANN, Max-Planck-Inst fur
Eisenforschung, F. GYGI, University of California, Davis, G. GALLI, University of Chicago Despite the importance of understanding the structural and bonding
properties of solid-liquid interfaces for a wide range of (photo-)electrochemical applications, there are presently no experimental techniques available to directly
probe the microscopic structure of solid-liquid interfaces. To develop robust strategies to interpret experiments and validate theory, we carried out attenuated
total internal reflection (ATR-IR) spectroscopy measurements and ab initio molecular dynamics (AIMD) simulations of the vibrational properties of interfaces
between liquid water and well-controlled prototypical semiconductor substrates. We show the Ge(100)/H2 O interface to feature a reversible potential-dependent
surface phase transition between Ge-H and Ge-OH termination. The Si(100)/H2 O interface is proposed as a model system for corrosion and oxidation processes.
We performed AIMD calculations under finite electric fields, revealing different pathways for initial oxidation. These pathways are predicted to exhibit unique
spectral signatures. A significant increase in surface specificity can be achieved utilizing an angle-dependent ATR-IR experiment, which allows to detect such
signatures at the interfacial layer and consequently changes in the hydrogen bond network.
1 Funding from DOE-BES Grant No. DE-SS0008939 and the Deutsche Forschungsgemeinschaft (RESOLV, EXC 1069) are gratefully acknowledged.

Session E27 FIAP: Fractional Quantum Hall Effect II. 290 - Loren Pfeiffer, Princeton University
8:00AM E27.00001 Interplay between Quantum Well Width and Interface Roughness for Elec-
tron Transport Mobility in GaAs Quantum Wells1 , DOBROMIR KAMBUROV, KIRK BALDWIN, KENNETH WEST, MAN-
SOUR SHAYEGAN, LOREN PFEIFFER, Princeton Univ We report transport mobility measurements for clean, two-dimensional (2D) electron systems
confined to GaAs quantum wells (QWs), grown via molecular beam epitaxy, in two families of structures, a standard, symmetrically-doped GaAs set of QWs
with Al0.32 Ga0.68 As barriers, and one with additional AlAs cladding surrounding the QWs. Our results indicate that the mobility in narrow QWs with no
cladding is consistent with existing theoretical calculations where interface roughness effects are softened by the penetration of the electron wave function into
the adjacent low barriers. In contrast, data from AlAs-clad wells show a number of samples where the 2D electron mobility is severely limited by interface
roughness, exhibiting a 6th power dependence on the quantum well width. These measurements across three orders of magnitude in mobility provide a road
map of reachable mobilities in the growth of GaAs structures of different electron densities, well widths, and barrier heights.
1 We acknowledge support through the Gordon and Betty Moore Foundation and NSF.
8:12AM E27.00002 Comparison the Photoluminescence and Magneto-transport Techniques

for Measuring 2D Electron Density in GaAs Quantum Wells1 , LOREN PFEIFFER, DOBROMIR KAMBUROV, KIRK
BALDWIN, KENNETH WEST, Princeton Univ We compare photoluminescence (PL) and transport measurements as a measure of the electron density in
clean, two-dimensional (2D) systems confined to GaAs quantum wells (QWs), grown via molecular beam epitaxy. We explore the PL shape evolution across a
number of samples with different QWs and as-grown electron densities and study its correspondence with the density obtained in transport measurements. We
also measure the 2D density in a top-gated quantum well sample in both PL and transport and find that they are in agreement to within a few percent. The
PL measurements are sensitive to gate-induced 2D density changes as small as 109 electrons/cm2 . The spatial resolution of the PL 2D density measurement is
40m, which is already substantially better than is possible in spatial maps with magneto-transport. Our results establish that PL could be used as a reliable
technique for non-invasive measurements of small density variations with high spatial resolution.
1 We acknowledge support through the Gordon and Betty Moore Foundation and NSF.
8:24AM E27.00003 Resistance Spike Enhancement at a Landau Level Crossing in a Two-

subband 2D Electron System with a 1D Density Modulation1 , MENG K. MA, MD. SHAFAYAT HOSSAIN, M. A.
MUEED, L. N. PFEIFFER, K. W. WEST, K. W. BALDWIN, M. SHAYEGAN, Princeton University When two Landau levels with different indices, subband,
orbital, or spin, cross at the Fermi level, a resistance spike is often seen at low temperatures, signaling a ferromagnetic quantum Hall effect transition. The spike
is believed to be a manifestation of extra dissipation at the boundary between the domains of quantum Hall states with different pseudo-spin. Here we report
magneto-transport measurements in a two-subband 2D electron system (40 nm-wide GaAs quantum well with n = 2.7 x 1011 cm2 ) where a resistance spike
is seen near = 6 at a crossing of Landau levels with different subband indices at temperatures ranging from 600 mK to 1 K. In our experiments, we impose
a strain-induced, 1D periodic density modulation through the piezoelectric effect of stripes of negative e-beam resist placed on the sample surface. The data
reveal a significant amplification of the resistance spike at = 6. We also observe that the level of enhancement depends the period of the stripes; the stripes
with a 225 nm period give the strongest enhancement and lower the temperature onset to below-300 mK. We discuss possible implications of the observations.
8:36AM E27.00004 Observation of Anisotropic Stripe Phases at Even Denominator Fillings

= 3/2, 5/2 and 7/2 in a Narrow AlAs Quantum Well1 , MD. SHAFAYAT HOSSAIN, M. A. MUEED, MENG K. MA,
YOON JANG CHUNG, L. N. PFEIFFER, K. W. WEST, K. W. BALDWIN, M. SHAYEGAN, Princeton University Anisotropic stripe phases are observed
at high-index, half-filled Landau levels in high quality 2D carrier systems with high mobility. Here, we report the observation of such phases at filling factors =
3/2, 5/2 and 7/2 under tilted magnetic field in a narrow (56.6 A-wide) AlAs quantum well where electrons occupy an out of plane (Z) valley with a density of
3x1011 cm2 and a modest mobility of about 7 m2 /Vs. At a critical tilting angle, when = 3/2 undergoes a transition from the N= 0 (Z0) to the N= 1 (Z1)
Landau level, a resistance spike emerges, indicating a ferromagnetic transition. For higher tilting angles, the ground state at = 3/2 develops into a stripe
phase with the resistance along B|| exhibiting a minimum whose value is about 6 times smaller (in a Hall-bar geometry) than the resistance perpendicular to
B|| which shows a maximum. Similar phenomenon happens for = 5/2 and 7/2, when they undergo transitions from Z0 to Z2 and Z0 to Z3, respectively,
at yet higher tilt angles. Furthermore, the anisotropic phases appear to be quite robust as they persist even at 1.8 K.
8:48AM E27.00005 Fractional Quantum Hall Bilayers at Half-Filling: Tunneling-driven Non-

Abelian Phase1 , DONNA SHENG, Cal State Univ - Northridge, WEI ZHU, LANL, ZHAO LIU, Dahlem Center for Complex Quantum Systems and
Institut of Theoretische Physik, DUNCAN HALDANE, Princeton Multicomponent quantum Hall systems with internal degrees of freedom provide a fertile
ground for the emergence of exotic quantum liquids. Here we investigate th e possibility of non-Abelian topological order in the half-filled fractional quantum
Hall (FQH) bilayer sys tem driven by the tunneling effect between two layers. By means of the state-of-the-art density-matrix re normalization group, we unveil
finger print evidence of the non-Abelian Moore-Read Pfaffian state emerging in the intermediate-tunneling regime, including the ground-state degeneracy on
the torus geometry and the topol ogical entanglement spectroscopy (entanglement spectrum and topological entanglement entropy) on the sphe rical geometry,
respectively. Remarkably, the phase transition from the previously identified Abelian (331) Halperin state to the non-Abelian Moore-Read Pfaffian state is
determined to be continuous, which is signaled by the continuous evolution of the universal part of the entanglement spectrum, and discontinuities in the excitat
ion gap and the derivative of the ground-state energy. Our results provide a proof-of-principle demonstration of realizing a non-Abelian state through coupling
different degrees of freedom.
1 This work is supported by the U.S. DOE grant DE-FG02-06ER46305 and de-sc0002140, Humboldt Research Fellowship, Keck foundation.
9:00AM E27.00006 Chern-Simons Composite Fermion Theory of Fractional Chern Insulators

, RAMANJIT SOHAL, LUIZ SANTOS, EDUARDO FRADKIN, University of Illinois at Urbana-Champaign Fractional Chern Insulators (FCIs) are a class of
two dimensional interacting lattice systems that realize the Fractional Quantum Hall effect in the absence of Landau levels produced by a uniform magnetic field.
Time-reversal symmetry breaking effects that are responsible for non-trivial Berry curvatures in FCIs occur on length scales comparable to the lattice constants,
rendering the analytical approaches much more challenging than for Landau levels. It is expected that strong lattice effects should modify the structure of
hierarchical states. We formulate a Chern-Simons composite fermion theory for FCIs, whereby bare fermions are mapped into composite fermions (bound states
of particles and flux) coupled to a discretized dynamical Chern-Simons gauge field defined on the same lattice as the fermions. We apply this construction to
kagome and other lattices, and determine a rich structure of gapped topological phases characterized by fractionalized elementary excitations.
9:12AM E27.00007 Interlayer pairing symmetry of composite fermions in quantum Hall bilay-
ers , HIROKI ISOBE, LIANG FU, Massachusetts Institute of Technology We study the pairing symmetry of the interlayer paired state of composite fermions
in quantum Hall bilayers. In such systems, quantized Hall conductances are observed when each layer is at even-denominator filling fractions. For short layer
distances, the incompressible phase is dictated by the formation of an excitonic superfluid phase. In contrast, at larger distance, the bilayer system is described
by two composite Fermi liquids with interlayer interactions. Based on the Halperin-Lee-Read (HLR) theory, we analyze the effect of the long-range Coulomb
interaction and the internal Chern-Simons gauge fluctuation with the random-phase approximation beyond the leading order contribution in small momentum
expansion, and observe that the interlayer paired states with a relative angular momentum l = +1 is energetically favored for filling = 12 + 12 and 14 + 14 . The
degeneracy between states with l is lifted by the interlayer density-current interaction arising from the interplay of the long-range Coulomb interaction and
the Chern-Simons term in the HLR theory. Reference: H. Isobe and L. Fu, arXiv:1609.09063.
9:24AM E27.00008 Microwave spectroscopy as a probe of the interaction between a Wigner

solid and composite fermion liquid , ANTHONY HATKE, LLOYD ENGEL, National High Magnetic Field Laboratory, YANG LIU, HAO
DENG, MANSOUR SHAYEGAN, LOREN PFEIFFER, KEN WEST, KIRK BALDWIN, Department of Electrical Engineering, Princeton University For a two
dimensional electron system containing a single occupied subband the fractional quantum Hall effect (FHQE) series terminates at filling factor = 1/5. For
< 1/5 the system forms a Wigner solid, pinned by residual disorder, which exhibits a resonance in its microwave spectrum due to pieces of the solid oscillating
within the disorder potential. Here we perform microwave spectroscopy measurements of a unique double quantum well (DQW). This DQW was grown to have
a high mobility, relatively high density in the majority layer that exhibits a number of well-known FQHE states for < 1 and a minority layer with a relatively
low density such that at over the range of observable FQHE states in the majority layer the minority layer will form a Wigner solid. Our microwave spectroscopy
measurements are sensitive to the solid formed in the minority layer and probe the interaction between the Wigner solid and the composite fermion liquid. We
find that the peak frequency of the pinning mode resonance oscillates with the majority-layer filling due to FQHE states and discuss our observations in terms
of the formation of a Wigner solid comprised of image charges in the majority layer.
9:36AM E27.00009 Density Functional Theory of the Fractional Quantum Hall Effect1 , JIANYUN
ZHAO, Pennsylvania State Univ, MANISHA THAKURATHI, MANISH JAIN, DIPTIMAN SEN, Indian Institute of Science, JAINENDRA JAIN, Pennsylvania
State Univ We formulate density functional theory for the FQHE in the LLL, properly incorporating the non-perturbative physics of the repulsive interaction
and the finite temperature entropy of the FQHE state. Two key ingredients of our theory are a) a microscopically derived exchange correlation interaction, and
b) minimization of the free energy with respect to the composite-fermion density in various levels, as opposed to the total electron density. An application
of this approach to the FQHE edge brings out its rather complex structure, showing that, in general, edge reconstruction extends much more deeply into the
interior than previously suspected, and is washed out by very small temperatures. As another application, we obtain analytically the change in the density profile
of composite-fermion Fermi sea exposed to the potential due to a Wigner crystal in a nearby layer, and find unexpectedly rich patterns.
1 DOE Grant No. DE-SC0005042
9:48AM E27.00010 Quantum Anomalous Hall Insulator of Composite Fermions , YINHAN ZHANG,
Carnegie Mellon University, JUNREN SHI, Peking University We show that a weak hexagonal periodic potential can transform a two-dimensional electron gas
with an even-denominator magnetic filling factor into an quantum anomalous hall insulator of composite fermions, giving rise to the fractionally quantized Hall
effect. The system provides a realization of the Haldane honeycomb-net model, albeit in a composite fermion system. We further propose a trial wave function
for the state, and numerically evaluate its relative stability against the competing Hofstadter state. Possible sets of experimental parameters are proposed.
10:00AM E27.00011 Microscopic analysis of protected edges without symmetry , SRIRAM GANESHAN,
Simons Center for Geometry and Physics, MICHAEL LEVIN, University of Chicago The = 2/3 fractional quantum Hall state has been shown to have
protected gapless edge modes even if all symmetries are broken, including charge conservation. In this talk, we investigate the robustness of these edge modes
in a concrete model. The model we consider describes a 2/3 edge that is strongly proximity-coupled to an adjacent superconductor. Our model clarifies the
obstruction to gapping the edge and provides insights into the corresponding anomaly which is beyond the U(1) chiral anomaly associated with charge
conservation symmetry. As a by-product of this analysis, we derive edge theories for Abelian quantum Hall states without any U(1) symmetries.
10:12AM E27.00012 Dephasing in a 5/2 quantum Hall Mach-Zehnder interferometer due to

the presence of neutral edge modes , YEHUDA DINAII, Ohio State Univ - Columbus, MOSHE GOLDSTEIN, Tel Aviv University, Israel,
YUVAL GEFEN, The Weizmann Institute of Science, Israel Non-Abelian statistics is an intriguing feature predicted to characterize quasiparticles in certain
topological phases of matter. This property is both fascinating on the theoretical side and the key ingredient for the implementation of future topological
quantum computers. A smoking gun manifestation of non-Abelian statistics consists of demonstrating that braiding of quasiparticles leads to transitions among
different states in the relevant degenerate Hilbert manifold. This can be achieved utilizing a Mach-Zehnder interferometer, where Coulomb effects can be
neglected, and the electric current is expected to carry clear signatures of non-Abelianity. Here we argue that attempts to measure non-Abelian statistics in
the prominent quantum Hall fraction of 5/2 may fail; this can be understood by studying the corresponding edge theory at finite temperatures and bias. We
find that the presence of neutral modes imposes stronger limitations on the experimental conditions as compared to quantum Hall states that do not support
neutral edge modes. We discuss how to overcome this hindrance. Interestingly, neutral-mode-induced dephasing can be quite different in the Pfaffian state as
compared to the anti-Pfaffian state, if the neutral and charge velocities are comparable.
10:24AM E27.00013 Anomalous behavior of the N = 2 bubble states in a tilted field , PENGJIE
WANG, RUOXI ZHANG, HAILONG FU, PUJIA SHAN, Peking University, LINGJIE DU, Rice University, XIAOXUE LIU, Peking University, LOREN PFEIFFER,
KEN WEST, Princeton University, RUI-RUI DU, Rice University & Peking University, XI LIN, Peking University We have carried out the activation energy
gap measurements of the N = 2 bubble states using tilted-field technique in two GaAs/AlGaAs samples with Corbino geometry. The bubble states are expected
to have decreasing gaps with the increasing tilted angle. In the conventional bubble states, surprisingly, we found that the energy gaps were nonlinear with the
total magnetic field, which suggests that Zeeman effect isnt the only cause of the gap weakening. We also found a bubble states energy gap with opposite
in-plane field dependence, which occurred at an unusual filling factor for the bubble states.
10:36AM E27.00014 Quasiparticle tunneling at an odd-denominator fractional quantum Hall
state1 , HAILONG FU, PUJIA SHAN, PENGJIE WANG, Peking Univ, LOREN PFEIFFER, KEN WEST, Princeton Univ, XI LIN, Peking Univ In the
fractional quantum Hall (FQH) state, the effective charge and interaction parameter of quasiparticles can be extracted through weak tunneling theory [1].
Weak tunneling theory has been applied in the even-denominator 5/2 FQH states edge-current-tunneling to search for the non-Abelian statistics [2,3,4,5],
but weak tunneling theory has not been quantitatively verified in the simpler odd-denominator Laughlin FQH state with similar configurations. We measured
edge-current-tunneling within a quantum point contact at the 5/3 FQH state, and the interaction parameter is close to the theoretical prediction 1/3. [1] Phys.
Rev. B 44, 5708 (1991). [2] Science 320, 899 (2008). [3] Phys. Rev. B 85, 165321 (2012). [4] Phys. Rev. B 90, 075403 (2014). [5] PNAS 113, 12386 (2016).
1 The
work at PKU was funded by NBRPC and NSFC. The work at Princeton was funded by the Gordon and Betty Moore Foundation through the
EPiQS initiative Grant GBMF4420, by the National Science Foundation MRSEC Grant DMR-1420541, and by the Keck Foundation.
10:48AM E27.00015 Generalized Pseudopotentials for the Anisotropic Fractional Quantum

Hall Effect , BO YANG, Institute of High Performance Computing, ZI-XIANG HU, Chongqing University, CHING HUA LEE, Institute of High Performance
Computing, ZLATKO PAPIC, University of Leeds Haldane pseudopotentials have played a key role in the study of the fractional quantum Hall (FQH) effect
as they allow an arbitrary rotationally-invariant interaction to be expanded over projectors onto the two-particle eigenstates of relative angular momentum.
Here we introduce a more general class of pseudopotentials that form a complete basis in the cases where rotational symmetry is explicitly broken, e.g., due to
tilted magnetic field or anisotropic band structure. Similar to the standard isotropic pseudopotentials, the generalized pseudopotentials are also parametrized
by a unimodular metric, which groups the effective interactions into equivalence classes, and is particularly useful in determining optimal model Hamiltonians of
the anisotropic FQH fluids. We show that purely anisotropic pseudopotentials lead to new types of bound molecular states for a few particles in an infinite
plane. We discuss realizations of the generalized pseudopotentials in systems with tilted magnetic field, as well as fractional Chern insulators harboring intrinsic
anisotropy due to the underlying lattice structure.

Session E28 DMP FIAP DCOMP: Dopants and Defects in Semiconductors III: Complex Oxides
291 - Matthew McCluskey, Washington State University
8:00AM E28.00001 The interaction of dopants and native point defects in functional complex
oxides1 , LEIGH WESTON, University of California, Santa Barbara Oxide semiconductors are often doped with heterovalent substitutional impurities,
which modify the Fermi level and lead to the formation of charge-compensating native point defects. Using first-principles calculations, we demonstrate the
interplay between doping and native defect formation in complex oxides, highlighting the potential for both positive and detrimental effects. As a first example,
we study the proton-conducting complex oxide SrZrO3 (SZO). In undoped SZO, the defect chemistry is dominated by oxygen vacancies (VO ) and strontium
vacancies (VSr ) [1], whose concentrations are constrained by charge neutrality. Upon acceptor doping with Sc or Y at the Zr site, the concentration of VO
can be increased, and the concentration of VSr can be reduced; we discuss how this promotes both proton solubility and diffusion. However, under certain
growth conditions, Sc and Y will substitute at the Sr site and act as donors, with detrimental consequences for proton conductivity. The second example is
the alkaline-earth stannates (ASnO3 ; A = Ba, Sr, Ca), which are promising transparent conducting oxides. The stannates can be doped with La donors. High
levels of n-type doping can be achieved in BaSnO3 ; however, the achievable carrier concentrations in (Ba,Sr)SnO3 alloys are much lower [J. Vac. Sci. Technol.
A 34, 050601 (2016)]. We investigate the origin of this n-type doping difficulty, finding that the formation energy of A-site cation vacancies becomes very low
under n-type conditions; these vacancies act as charge-compensating acceptors, reducing the n-type conductivity. This effect is discussed in light of recent
experimental results, and we provide guidelines for engineering the growth environment to achieve higher n-type doping.
1 This
work was performed in collaboration with L. Bjaalie, X. Y. Cui, A. Janotti, C. Stampfl, and C. G. Van de Walle, and supported by DOE, LEAST,
and NSF.
8:36AM E28.00002 p-doped BiFeO3 - a survey of the periodic table , JULIAN GEBHARDT, ANDREW RAPPE,
University of Pennsylvania, Department of Chemistry, RAPPE GROUP TEAM We provide a comprehensive study of substitutional metal doping in multiferroic
BiFeO3 (BFO) by ab initio calculations. The study focuses on p-type doping, since, to date, no successful p-doped modification has been reported, impeding its
use in electronic applications. Despite the resulting focus on M+n<3 cations, we also discuss isovalent and aliovalent n dopants. The resulting set of candidates
spans the most part of the periodic table and we investigate the possibility and the effects on the electronic structure of substitutional doping in both A- (Bi)
and B-site (Fe) for each dopant. We are able to establish trends and to identify suitable p dopants in both possible doping sites. Furthermore, we extend
our study in order to incorporate the effects of oxygen vacancies on the electronic structure. This is the most important structural defect in BFO as oxygen
vacancies, which are present in most experimentally grown crystals, inherently lead to n doping of the material. We find that the formation of oxygen vacancies
depends on the oxidation state of the dopant but also deviations within groups of the same oxidation state are observed. This allows us to rank all p dopants
with respect to their tendency to limit oxygen vacancy formation.
8:48AM E28.00003 High mobility La-doped BaSnO3 on non-perovskite MgO substrate1 , YOUJUNG
KIM, JUYEON SHIN, YOUNG MO KIM, KOOKRIN CHAR, Seoul Natl Univ (Ba,La)SnO3 is a transparent perovskite oxide with high electron mobility
and excellent oxygen stability. Field effect device with (Ba,La)SnO3 channel was reported to show good output characteristics on STO substrate. Here, we
fabricated (Ba,La)SnO3 films and field effect devices with (Ba,La)SnO3 channel on non-perovskite MgO substrates, which are available in large size wafers.
X-ray diffraction and transmission electron microscope (TEM) images of (Ba,La)SnO3 films on MgO substrates show that the films are epitaxial with many
threading dislocations. (Ba,La)SnO3 exhibits the high mobility with 97.2 cm2 /Vs at 2 % La doping on top of 150 nm thick BaSnO3 buffer layer. Excellent
carrier modulation was observed in field effect devices. FET performances on MgO substrates are slightly better than those on SrTiO3 substrates in spite of
the higher dislocation density on MgO than on SrTiO3 substrates. These high mobility BaSnO3 thin films and transistors on MgO substrates will accelerate
development for applications in high temperature and high power electronics.
1 Samsung Science and Technology Foundation

9:00AM E28.00004 Modulation doping at BaSnO3 LaInO3 1 , KOOKRIN CHAR, JUYEON SHIN, YOUNG MO KIM,
YOUJUNG KIM, Seoul Natl Univ We recently reported on the conductance enhancement at the interface between two band insulators: LaInO3 (LIO)
and BaSnO3 (BSO). These two-dimensional electron gas-like (2DEG) states at the LIO/Ba1x Lax SnO3 (BLSO) polar interface display the stability, the
controllability of the local carrier concentration, and the high electron mobility of BLSO. Search for the origin of enhanced conductance at the interface has
been carried out, and one of the findings is that the doping level of BSO is a critical parameter for the polar charge contribution . We have also investigated
a new modulated heterostructure by inserting an undoped BSO spacer layer at the LIO/BLSO interface. As increasing the thickness of the spacer layer, the
carrier concentration and the mobility continually decreased. We attribute the results to the modified band bending as the thickness of the spacer layer varies
and to the dislocation-limited transport. However, when we controlled the band bending by field effect, improved mobility was observed in these modulated
heterostructures. This new modulated heterostructures of the LIO/BSO polar interface look promising not only for higher electron mobility devices but also for
elucidating the mechanism of the 2DEG-like behavior.
1 Samsung science and technology foundation
9:12AM E28.00005 P-type field effect transistor based on Na-doped BaSnO3 1 , YEAJU JANG, SUNGYUN
HONG, JISUNG PARK, KOOKRIN CHAR, Seoul Natl Univ We fabricated field effect transistors (FET) based on the p-type Na-doped BaSnO3 (BNSO)
channel layer. The properties of epitaxial BNSO channel layer were controlled by the doping rate. In order to modulate the p-type FET, we used amorphous
HfOx and epitaxial BaHfO3 (BHO) gate oxides, both of which have high dielectric constants. HfOx was deposited by atomic-layer-deposition and BHO was
epitaxially grown by pulsed laser deposition. The pulsed laser deposited SrRuO3 (SRO) was used as the source and the drain contacts. Indium-tin oxide and
La-doped BaSnO3 were used as the gate electrodes on top of the HfOx and the BHO gate oxides, respectively. We will analyze and present the performances
of the BNSO field effect transistor such as the IDS -VDS , the IDS -VGS , the Ion /Ioff ratio, and the field effect mobility.
1 Samsung Science and Technology Foundation
9:24AM E28.00006 P-type hole mobility measurement in Na-doped BaSnO3 1 , SUNGYUN HONG, YEAJU
JANG, JISUNG PARK, KOOKRIN CHAR, Seoul Natl Univ P-type doping in oxide materials has been a difficult task because of the oxygen vacancies. Taking
advantage of the excellent oxygen stability in BaSnO3 (BSO), we replaced Ba with Na in BSO to achieve p-type doping. Ba1x Nax SnO3 (BNSO) films with
varying dopant ratios were epitaxially grown by the pulsed laser deposition technique. We confirmed that the BNSO films were properly grown and determined
their lattice constants with respect to the dopant ratio by x-ray diffraction. Due to the high resistance of the films at room temperature, we measured the
transport properties of the BNSO films at temperatures ranging from 200 C to 400 C. Hall resistance measurements in a 5 kG magnetic field were performed to
confirm that the films are indeed p-type. As the temperature increased, the hole carrier concentration of the films increased while the film resistance decreased.
The hole mobility values, in the tens of cm2 /Vsec range, were found to decrease with the temperature. We will present the complete doping rate and temperature
dependence of the hole mobility and compare their behavior with those of n-type La-doped BSO.
9:36AM E28.00007 Effects of La-doped BaSnO3 epitaxial electrode on the ferroelectric prop-
erties of BaTiO3 1 , HAHOON LEE, YOUNG MO KIM, YOUJUNG KIM, JUYEON SHIN, KOOKRIN CHAR, Seoul Natl Univ In order to integrate
the newly discovered high-mobility perovskite semiconductor BaSnO3 with a ferroelectric perovskite, we have grown epitaxial ferroelectric BaTiO3 (BTO) on
top of the 4 % La-doped BaSnO3 (BLSO). X-ray diffraction measurement suggests that the BTO film on top of BLSO electrode is tensilely strained due to
the larger lattice constant of BLSO. An all epitaxial sandwich structure of BLSO/BTO/BLSO was fabricated in order to measure the ferroelectric properties of
the BTO under tensile strain. The polarization-electric field (P-E) hysteresis curve will be discussed from the viewpoint of the tensile strain. In addition, the
breakdown field will be measured to evaluate the potential of BTO for a gate oxide on top of BLSO.
9:48AM E28.00008 Charge Transition of Oxygen Vacancies during Resistive Switching in

Oxide-based Memristors1 , JIHANG LEE, EMMANOUIL KIOUPAKIS, WEI LU, Univ of Michigan - Ann Arbor Resistive switching (RS)
memristors find applications in non-volatile memory and neuromorphic computing. RS in oxide memristors originates from the redistribution of oxygen vacancies
(VO s) to form conducting filaments of aggregated VO s. Since the ion migration is facilitated by an applied electric field, VO s in RS are considered positively
charged (V2+O ). We performed density function theory calculations to study the interactions between neutral and charged VO s in amorphous Ta2 O5 . The
cohesive energy between charged VO s is strongly repulsive at short range, contradicting the experimentally observed high VO concentration in filaments. On
the other hand, neutral VO s exhibit a short-range attraction that facilitates aggregation, but their charge neutrality precludes interactions with an electric field.
We propose a series of charge-transition processes at work during RS that enable VO drift and aggregation. We experimentally support the proposed model
with electrical measurements under visible-light illumination that induce charge transitions of VO s and enhance the programming and erasing processes. Our
results provide microscopic understanding of the RS mechanism and the effect of light on ions/defects migration.
1 Thiswork was supported by the AFOSR through MURI grant FA9550-12-1-0038, and NSF grants CCF1617315 and DMR-1254314. JL is supported in
part by Kwanjeong Scholarship. Computational resources were provided by the DOE NERSC facility (DE-AC02-05CH11231).
10:00AM E28.00009 Structural, Electronic and Magnetic Properties of doped-LaPO4 , JAN

ANDZELM, US Army Research Lab - Aberdeen, MAHESH NEUPANE, GREGORY GARRETT, US Army Rsch Lab - Adelphi Lanthanum orthophos-
phates (LaPO4) are a very interesting class of host lattices of activator ions due to their high insolubility and high thermal stability, thus providing durable
phosphors for optical applications. When substitutionally doped with other rare-earth (RE) elements, RE-doped LaPO4 exhibits intriguing dopant-induced
electronic and optical properties. Recent experimental studies have also achieved efficient optical luminescence in LaPO4 by varying RE concentration. Theoret-
ical or computational study of the concentration dependent RE-doped LaPO4 so far has been limited. In this study, we present a detailed DFT-based theoretical
study of RE-doped LaPO4 by varying the RE-dopant types and concentration from 25% to 3%. The importance of the inclusion of electron-electron interactions
during the theoretical study of RE-doped LaPO4 systems will be highlighted by comparing the results from the local and hybrid functionals. Finally, an analysis
on the effect of RE-dopant type and concentration on structural, electronic and magnetic properties of RE-doped LaPO4 systems will be presented, which might
expand the applicability of these materials to other domains such as spintronics and magnonics.
10:12AM E28.00010 Understanding Birnessite MnO2 : Effects of Small Polaron and Local
Dipole1 , HAOWEI PENG, JOHN P. PERDEW, Department of Physics, Temple University Birnessite MnO2 , usually with cations like K and Na
intercalated between layers, is a class of potential cheap oxygen evolution reaction (OER) catalyst. Using hybrid density functional calculations, we investigate
the electronic structures of the layered MnO2 with the intercalated cation modelled as a defect. We found that an electron small polaron will form when an
extra electron is doped in the pure MnO2 , turning a Mn(IV) to a Mn(III) with a singly occupied eg orbital located within the band gap, and the resulting
small-polaron hopping conduction explains the observed low electric conductivity. The inter-layer doped K atom will donate one electron to one Mn ion as
expected, and also contributes to a local dipole forming between K and the Mn(III), raising the electrostatic potential of the specific layer. With a certain spatial
distribution of such local dipoles, the small-polaron eg states become comparable in energy with the global conduction band minimum, and charge transfer
occurs. This further results in a singly or partially occupied eg orbital near the Fermi level, which has been regarded as a signal for an excellent OER catalyst.
Our calculation helps understanding several experimental observations.
1 This work was supported as part of the CCDM-EFRC funded by the U.S. DOE, Office of Science, Basic Energy Sciences.
10:24AM E28.00011 Interaction of small polarons and oxygen vacancies in CeO2 , LU SUN, Univ of
Delaware, LIGEN WANG, General Research Institute for Nonferrous Metals, ANDERSON JANOTTI, Univ of Delaware The properties that make cerium
oxide (CeO2) a promising material for solid oxide fuel and electrochemical cells are closely related to the easy of oxygen vacancy formation and Ce4+ Ce3+
conversion, i.e., small polaron formation. The effects of oxygen vacancy on the structure and electronic properties of CeO2 have been extensively studied from
both experiment and theory, yet vacancy formation energy and parameters of the polaron-vacancy interaction vary over a wide range. Using first-principles
calculations based on hybrid functional, we investigate the formation and migration of small polarons (Ce3+) and their interaction with oxygen vacancies in
CeO2, treating the small polaron and vacancy as independent entities. We compute the electron self-trapping energy (i.e., energy gain when forming a small
polaron), the small-polaron migration barrier, vacancy formation and migration energies, and vacancy-polaron binding energies. We find that small polarons
weakly bind to oxygen vacancies, providing a relatively small contribution to the activation energy barrier for the observed hopping electronic conductivity. The
results are compared to previous calculations and discussed in the light of available experimental data.
10:36AM E28.00012 Local structure of disordered Bi0.5K0.5TiO3 investigated by pair distri-

bution function analysis and first principles calculations , BO JIANG, Norwegian Univ Tech (NTNU), ANDY FITCH,
European Synchrotron Radiation Facility, TOR GRANDE, SVERRE SELBACH, Norwegian Univ Tech (NTNU) We investigate the A-site cation ordering in
the ferroelectric perovskite Bi0.5K0.5TiO3 (BKT) by Density Functional Theory (DFT) calculations and synchrotron X-ray total scattering. Using BKT as a
prototypical lead-free ferroelectric perovskite with multiple A-site cations, we use a combination of theory and experiments to assess the energetics and resulting
physical properties of cation ordering. Ten different cation orders in a 2x2x2 supercell were investigated by fitting real space pair distribution functions (PDF),
and by calculating the relative energies with DFT. No particularly favourable cation order could be inferred from neither experiment nor theory. Ferroelectric
polarization calculated by the Berry phase method and the point charge model yield values in the order of 50-100 C/cm2 for all possible cation orders, which
is much larger than previously reported experimental values of about 30 C/cm2. This indicates that BKT does not possess long range A-site cation order.
Reverse Monte Carlo (RMC) modelling of the total scattering data also support A-site disorder in BKT. Finally, the ferroelectric polarization calculated for
structural models with local cation displacements in a pseudo-disordered A-site sublattice agrees with experimental observations.
10:48AM E28.00013 Ab initio study of Ba1x Srx SnO3 and BaSn1x Mx O3 (M = Bi, Pb) using
the ACBN0 functional: structural, electronic and optical properties , HAIHANG WANG, University of North Texas,
PRIYA GOPAL, MARCO FORNARI, Central Michigan University, STEFANO CURTAROLO, Duke University, ICHIRO TAKEUCHI, University of Maryland,
MARCO BUONGIORNO NARDELLI, University of North Texas Using the recently developed pseudo-hybrid Hubbard density functional ACBN0 [1], we have
studied the structural, electronic and optical properties of Ba1x Srx SnO3 and BaSn1x Mx O3 (M = Bi, Pb). This study is motivated by recent experimental
results which show that the solid solutions of BaSnO3 mixed with Bi, Sr or Pb remain transparent for a wide range of mixing ratio (up to 40 percent). While
traditional DFT calculations on native BaSnO3 and BaBiO3 fail to open the gap (both systems result as semi-metals), thereby hindering the study of related
materials, we demonstrate that using ACBN0, the band gaps open and are in good agreement with experiments. Particularly, in BaBiO3 , we correctly reproduce
the crystal structure instability caused by the well-known breathing and tilting modes of the oxygens, and the alternating ordering of Bi3+ and Bi5+ ions. A
detailed theoretical investigation of the alloyed systems together with some most recent experimental results will be discussed. [1] L.A. Agapito, S. Curtarolo,
and M. Buongiorno Nardelli. Reformulation of DFT +U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery, Phys. Rev. X 5,
011006 (2015).

Session E29 GSNP: Jamming of Frictional and Non-spherical Particles 292 - Corey OHern, Yale
University
8:00AM E29.00001 Shear jamming: where does it come from and how is it affected by particle
properties?1 , DONG WANG, Duke University Granular systems have been shown to be able to behave like solids, under shear, even when their
densities are below the critical packing fraction for frictionless isotropic jamming. To understand such a phenomena, called shear jamming, the questions we
address here is: how does shear bring a system from a unjammed state to a jammed state and how do particle properties, such as inter-particle friction and
particle shape, affect shear jamming? Since Z can be used to distinguish jammed states from unjammed ones (Z = 3 is the isotropic jamming point for 2D
frictional disks), it is vital to understand how shear increases Z. In the first part of this talk, we propose a set of three particles in contact, denoted as a trimer,
as the basic unit to microscopically characterize the deformation of the system. Trimers, stabilized by inter-grain friction, are then expected to bend in response
to shear to make extra contacts to regain stability. By defining a projection operator of the opening angle of the trimer to the compression direction in the
shear, O, we see a systematically linear decrease of this quantity with respect to shear strain, demonstrating the bending of trimers as expected. In the second
part of this talk, we look into the effect of particle properties on shear jamming. Photoelastic disks either wrapped with Teflon to reduce friction or with fine
teeth on the edge to increase friction are used to study the effect of friction. In addition, disks are replaced with ellipses to introduce anisotropy into the particle
shape. Shear jamming is observed for all the cases. For the disk system, the lowest packing fraction that can reach a shear jammed state increases with friction.
For the ellipse system, shear brings the system to a more ordered state and particles tend to align to a certain angle relative to the principal directions of shear,
regardless of packing fraction.
1 Support by NSF DMR1206351, NASA NNX15AD38G, the W. M. Keck Foundation and a Triangle MRSEC fellowship is greatly appreciated.
8:36AM E29.00002 Simulations of Shear Jamming in Packings of Frictionless and Frictional
Particles1 , THIBAULT BERTRAND, Yale University We recently proposed a theoretical framework for predicting the protocol dependence of the
jamming transition for frictionless spherical particles that interact via repulsive contact forces. We studied isostatic jammed disk packings obtained via two
protocols: isotropic compression and simple shear. We showed that for frictionless systems, all jammed packings can be obtained via either protocol. We predicted
the average shear strain required to jam initially unjammed isotropically compressed packings from the density of jammed packings, shape of their basins of
attraction, and path traversed in configuration space. We compared our predictions to simulations of shear strain-induced jamming and found quantitative
agreement. Finally, we showed that the packing fraction range, over which shear strain-induced jamming occurs, tends to zero in the large system limit for
frictionless packings with overdamped dynamics. Here, we extend this theoretical framework to packings of frictional disks using two models for friction: the
Cundall-Strack and geometric asperity models. We measure the applied shear strain required to jam originally unjammed packings as a function of the static
friction coefficient and system size. In addition, we compare the stress and fabric anisotropies of packings obtained from the isotropic compression and shear
protocols to identify macroscale properties that distinguish the packings.
9:12AM E29.00003 Stress Transmission in Granular Packings: Localization and Cooperative

Response1 , KABIR RAMOLA, Brandeis University We develop a framework for stress transmission in two dimensional granular media that respects
vector force balance at the microscopic level. For a packing of grains interacting via pairwise contact forces, we introduce local gauge degrees of freedom that
determine the response of the system to external perturbations. This allows us to construct unique force-balanced solutions that determine the change in contact
forces as a response to external stress. By mapping this response to diffusion in the underlying contact network, we show that this naturally leads to spatial
localization of forces. We present numerical evidence for stress localization using exact diagonalization studies of network Laplacians associated with soft disk
packings. We use this formalism to characterize the deviation from elastic behaviour as the amount of disorder in the underlying network is varied. We discuss
generalizations to systems with large friction between grains and other networks that display topological disorder.
1 This work has been supported by NSF-DMR 1409093 and the W. M. Keck Foundation.
9:48AM E29.00004 Precisely cyclic sand: self-organization of periodically sheared frictional

grains , JOHN ROYER, The University of Edinburgh Using molecular dynamics (MD) simulations, we show that cyclic shear of a granular material leads
to dynamic self-organization into several phases with different spatial and temporal order. We present a phase diagram in strain friction space which shows
chaotic dispersion, crystal formation, vortex patterns and most unusually a disordered phase in which each particle precisely retraces its unique path. However
the system is not reversible. Rather the trajectory of each particle, and the entire frictional, many-degree-of-freedom system, organizes itself into a limit cycle
absorbing state. Surprisingly, the cyclic states remain spatially disordered while the ordered states are chaotic.
10:24AM E29.00005 Jammed packings of deformable and rigid 2D spherocylinders and

spheropolygons , MARK SHATTUCK, The City College of New York We study mechanically stable packings of deformable and rigid 2D spheropoly-
gons using computer simulation. A 2D sphereopolygon is a particle shape formed by the collection of all points within a perpendicular distance r from the edge
of a polygon. It is a generalization of the 2D spherocylinder and a circle, which are the collection of all points within a distance r from a line and a point. In
our model, the spheropolygon can be deformable. The lengths of the sides are fixed, but the angles are only constrained by the requirement that the shape
factor, S =4A/p2 is fixed, where A is the area of the polygon and p is the perimeter. The particles can be made rigid by requiring that the shape factor
is the maximum possible for the edge length ratios. For example, the maximum for a square is S = /4. We present densities and average contact numbers
for collections of mono- and bi-disperse packings of spheropolygons for a range of shape factors, edge numbers, and system sizes. We find mechically stable
packings with fewer than isostatic contacts.

Session E30 DMP: 2D Materials: Processing and Application 293 - Peide Ye, Purdue University
8:00AM E30.00001 Paper and Circuits, only Atoms Thick , JIWOONG PARK, University of Chicago 2D layered
materials are like paper: they can be colored, stitched, stacked, and folded to form integrated devices with atomic thickness. In this talk, I will discuss how
different 2D materials can be grown with distinct electrical and optical properties (coloring), how they can be connected laterally to form pattered circuits
(stitching), and how their properties can be controlled by the interlayer rotation (twisting). We will then discuss how these atomically thin papers and circuits
can be folded to generate active 3D systems.
8:36AM E30.00002 Enhanced Absorption and Diffusion Properties of Lithium on B,N,VC -

decorated Graphene1 , MENGTING JIN, Chengdu Green Energy and Green Manufacturing Technology RD Center, LINGCHAO YU, YANNING
ZHANG, University of Electronic Science and Technology of China Systematic first-principles calculations were performed to investigate the adsorption and
diffusion of Li on different graphene layers with B/N-doping and/or C-vacancy, so as to understand why doping heteroatoms in graphene anode could significantly
improve the performance of lithium-ion batteries. We found that the formation of single or double carbon vacancies in graphene are critical for the adsorption
of Li atoms. While the N-doping facilitates the formation of vacancies, it introduces over binding issue and hinders the Li diffusion. The presence of B takes the
excessive electrons from Li and N and reduces the energy barrier of Li diffusion on substrates. We perceive that these clear insights are crucial for the further
development of graphene based anode materials for lithium-ion batteries.
1 Workwas supported by the startup fund of China Thousand Young Talents, and National Basic Research Program of China (973 program, No:
2013CB934700). The calculations were supported by Tianhe2-JK in Beijing Computational Science Research Center
8:48AM E30.00003 The role of vacancies in Li-intercalated bilayer graphene1 , R. EMMETT KAHN2 ,
Physics Department, Reed College, ANDREW OHARA, YUYANG ZHANG, SOKRATES T. PANTELIDES, Department of Physics and Astronomy, Vanderbilt
University Recently, there has been increased interest in graphene for device applications both on its own and stacked with other 2D materials. Doping
graphene via adsorption of lithium can shift the Fermi energy in graphene, effectively changing it from a semimetal to a metal. As an alternative to adsorption
and to prevent contamination of the rest of the device stack, lithium can be intercalated between two layers of graphene. In this work, we investigate, using
density functional theory, the possibility for lithium to migrate through defects in the graphene lattice and the role that excess layers play on the migration
barriers. We found that there is a significant increase in the energy barrier for the pass-through of lithium of 0.26 eV when lithium leaves a bilayer through a
divacancy vs when it passes through a divacancy in a monolayer, suggesting that the presence of the second layer minimizes defect migration. Furthermore, the
presence of asymmetry in the energy barrier for certain defect types suggests the possibility of using defects to fabricate thermally intercalated bilayers.
1 Supported by NSF Grant DMR-1508433

2 REU Student at Vanderbilt University in the summer of 2016.
9:00AM E30.00004 Influence of dopants on the impermeability of graphene , SAI SUNIL KUMAR
MALLINENI, Clemson Univ, D.W. BOUKHVALOV, Hanyang University, I. S. ZHIDKOV, A. I. KUKHARENKO, A. I. SLESAREV, A. F. ZATSEPIN, S. O.
CHOLAKH, Ural Federal University, APPARAO M RAO, Clemson Univ, S. M. SERKIZ, Savannah River National Laboratory, SRIPARNA BHATTACHARYA,
Clemson Univ, E. Z. KURMAEV, M.N. Mikheev Institute of Metal Physics, RAMAKRISHNA PODILA, Clemson Univ The effects of N-dopants on the
impermeability of few-layered graphene (FLG) grown on copper using chemical vapor deposition will be presented. The grain boundaries in FLG have minimal
impact on their permeability to oxygen as they do not provide a continuous channel for gas transport due to high tortuosity. However, we experimentally show
that the N-dopants in FLG display multiple configurations (viz., graphitic, pyridinic, and pyrrolic) that create structural imperfections to selectively allow gas
molecules to permeate. A comprehensive array of tools including Raman spectroscopy, X-ray photoelectron spectroscopy, optically stimulated electron emission
measurements, and density functional theory of N-doped FLG were used to elucidate the effects of dopant configuration on the impermeability of graphene.
Oxygen was found to permeate through FLG with non-graphitic nitrogen dopants that create pores in graphene and oxidize the underlying Cu substrate while
graphitic nitrogen dopants did not show any changes compared to the pristine form.
9:12AM E30.00005 Atomic Hydrogen Adsorption in Multi-Layer Graphene1 , ALESSANDRO R. MAZZA,

ALEXANDER A. DAYKIN, SUDHIR RAVULA, Univ of Missouri - Columbia, MATTHEW CONRAD, Georgia Institute of Technology, TRAVIS TUMLIN, BROCK
SUMMERS, DEEPAK K. SINGH, JIAN LIN, Univ of Missouri - Columbia, EDWARD H. CONRAD, Georgia Institute of Technology, GARY A. BAKER, SUCHI
GUHA, PAUL F. MICELI, Univ of Missouri - Columbia Chemisorbed hydrogen is known to modify the electronic structure of graphene as well as induce
magnetism. Here we investigate the adsorption behavior of atomic hydrogen in multi-layer graphene. X-ray reflectivity was measured on epitaxial graphene (
25 layers) on C-face SiC over an extended range that includes three orders of Bragg reflections from the graphene layers. Pristine samples exhibit interlayer
strain and a distribution of graphene island heights, with an interfacial roughness which derives from the growth process. Raman scattering shows reversible
adsorption of hydrogen and results will be presented for epitaxial graphene, CVD-grown graphene and chemically-reduced graphene. The structural and electronic
consequences of hydrogen chemisorption will be discussed.
1 NSF grant no. DGE-1069091
9:36AM E30.00007 Solution-Based Processing and Applications of Two-Dimensional Het-

erostructures , MARK HERSAM, Northwestern University Two-dimensional materials have emerged as promising candidates for next-generation
electronics and optoelectronics, but advances in scalable nanomanufacturing are required to exploit this potential in real-world technology. This talk will explore
methods for improving the uniformity of solution-processed two-dimensional materials with an eye toward realizing dispersions and inks that can be deposited
into large-area thin-films. In particular, density gradient ultracentrifugation allows the solution-based isolation of graphene, boron nitride, montmorillonite,
and transition metal dichalcogenides (e.g., MoS2 , WS2 , ReS2 , MoSe2 , WSe2 ) with homogeneous thickness down to the atomically thin limit. Similarly, two-
dimensional black phosphorus is isolated in organic solvents or deoxygenated aqueous surfactant solutions with the resulting phosphorene nanosheets showing
field-effect transistor mobilities and on/off ratios that are comparable to micromechanically exfoliated flakes. By adding cellulosic polymer stabilizers to these
dispersions, the rheological properties can be tuned by orders of magnitude, thereby enabling two-dimensional material inks that are compatible with a range
of additive manufacturing methods including inkjet, gravure, screen, and 3D printing. The resulting solution-processed two-dimensional heterostructures show
promise in several device applications including photodiodes, anti-ambipolar transistors, gate-tunable memristors, and heterojunction photovoltaics.
10:12AM E30.00008 Cyclotron Resonance of Graphene-Boron Nitride Heterostructures , JORDAN

RUSSELL, BOYI ZHOU, ERIK HENRIKSEN, Washington University in St. Louis We have constructed an apparatus for performing Fourier-transform infrared
magneto-spectroscopy on microscopic samples of atomically-thin materials. The design and operation of the instrument will be presented, along with initial
observations of the infrared cyclotron resonance in a 200 m2 sample of boron nitride-encapsulated monolayer graphene in magnetic fields up to 11 T. Additionally
we will report on progress toward the goal of performing spectroscopy on the Hofstadter butterfly state in graphene-hBN moire superlattices.
10:24AM E30.00009 The origin of incommensurate and commensurate phases of graphene

interacting with SiC(0001)1 , MATTHEW CONRAD, ANNA MIETTINEN, Georgia Inst of Tech, JULIEN RAULT, JEAN-PASCAL RUEFF,
YVES GARREAU, ALINA VLAD, ALESSANDRO COATI, Synchrotron SOLEIL, PAUL MICELI, Univ Missouri, EDWARD CONRAD, Georgia Inst of Tech
Recently, the properties of the first graphene layer grown on SiC(0001), commonly called the buffer layer, have surprised the research community. We show that
this layer is incommensurate with the SiC substrate despite 40 years of assuming that it was commensurate. The incommensurate phase explains why the buffer
is semiconducting. In this work, we go on to show that previous notions that the buffer layer structure is independent of the number of graphene layers grown
above it also incorrect. Both the physical and electronic structure of the buffer depends on growth conditions and coverage. At this stage, it is unclear why
the system is incommensurate and why it undergoes an incommensurate to commensurate phase transition when a graphene monolayer forms above it. These
important issues are addressed through a complementary study of X-ray Standing Wave photoemission spectroscopy and surface x-ray reflectivity. We gain
detailed information regarding the vertical interface structure and atomic concentration of buffer and monolayer graphene. We find substantial differences in
interface structure of the two systems that provide new insights of the nature of the incommensurate and commensurate phases of the SiC-graphene interaction.
1 NSF DMR-1401193, NSF DGE-1069091

10:36AM E30.00010 Vacancy in graphene: relevance of Exact Exchange Interaction1 , MARLIA
CALDAS, ANA MARIA VALENCIA, Institute of Physics, University of Sao Paulo There has been intense study of the vacancy in graphene in the past
decade, from experimental and theoretical side, with different results concerning the magnetic moment induced by the defect. The values coming from different
theoretical simulations vary from 1.04 to 2.0 B [1]. We simulate the defect with cluster models and periodic boundary conditions, using the same code [2].
We use Density Functional Theory DFT based formalisms, PBE and hybrid PBE0 where a fraction of Exact Exchange is included [3]. We choose different
symmetries for clusters (hydrogen-terminated graphene nanoflakes) with arm-chair and zig-zag edges, and different sizes of supercells for periodic models. We
find that a serious point to be taken into account is the self-interaction error present in bare DFT, which gives rise to fractional occupation of bands for periodic
conditions. When using hybrid PBE0, for all the different models we simulated, our results point to one and the same magnetic moment for the vacancy in
graphene, integer 2B . [1] Yazyev, Helm, PRB 75, 125408 (2007); Palacios, Yndurain, PRB 85, 245443 (2012); Wang, Pantelides, PRB 86, 165438 (2012) [2]
Blum et al, CPC 180, 2175 (2009) [3] Perdew, Burke, Ernzerhof PRL 77, 3865 (1996); Perdew, Ernzerhof, Burke JCP 105, 9982 (1996).
1 INEO, FAPESP, CAPES and CNPQ, Brazil, and CONICYT, Chile
10:48AM E30.00011 Engineered Soliton in Bilayer Graphene from Chemical Vapor Deposition
, ZHENGTANG LUO, QICHENG ZHANG, ZHAOLI GAO, Hong Kong Univ of Sci & Tech Strain engineering is an effective methodology to study the recently
reported topologically protected edge states of bilayer graphene. In this work, we demonstrate that we are able to produce high yield of Bernal-stacked graphene
bilayers by tuning the composition of the growth substrates. The high-yield scalable CVD fabrication process of bilayer graphene allows us to investigate the
protected edge states with a variety of characterization tools. For example, large strain at strain solitons allows them to be visible in by Raman scattering, where
the strain direction difference leads to diversified polarization Raman response. The distribution of strain solitons can be tuned by adjusting the growth condition
and post-growth treatment, which allows us to observe the topologically protected edge states with assistance from and electron transport measurements.

Session E31 DCMP DMP: Graphene: Dopants, Adatoms, and Adsorbates 294 - Adam Friedman, US
Naval Research Laboratory
8:00AM E31.00001 Substitutional Doping of Graphene via Hyperthermal Ion Implantation

(HyTII) , CORY CRESS, US Naval Research Laboratory, SCOTT SCHMUCKER, National Research Council PostDoc at NRL, ADAM FRIEDMAN, US
Naval Research Laboratory, PRATIBAIBHA DEV, National Research Council PostDoc at NRL, JEREMY ROBINSON, US Naval Research Laboratory The
ability to manipulate materials with atomic precision is central to nanoscience. Hyperthermal ion implantation (HyTII) is a kinetic approach to doping with
sub-nanometer control and is ideally suited for modifying 2D nanomaterials like graphene, yet few experimental studies have capitalized on this potential.1 In
this presentation, we experimentally investigate the effects of nitrogen ion implantation (N-HyTII) with ion energies ranging from 25 100 eV and doses up
to 1015 N+ /cm2 . Following N-HyTII processing and transferring the graphene to a SiO2 /Si substrate, we collect Raman spatial maps over the entire sample
surface, and perform XPS and STM analysis on a subset of the variable-energy samples along with HOPG as a control. The STM and XPS analysis confirm the
substitutional incorporation of N into the graphene lattice at 45 eV, while the Raman D-peak to D-peak ratios reveal distinct differences over the full energy
range that are consistent with the different hyperthermal ion-substrate interactions pertaining to surface adsorption, substitutional doping, defect formation. We
conclude this study by demonstrating the use of HyTII in graphene device processing, and highlight the effects of N-doping on the magnetotransport properties
of graphene.2 References: [1] C.D. Cress, et al. ACS Nano 10, 3714 (2016). [2] A.L. Friedman, et al. Phys. Rev. B, 93 161409(R) (2016).
8:12AM E31.00002 Electronic Transport in Nitrogen-Doped Graphene Devices Using Hyper-

thermal Ion Implantation , ADAM FRIEDMAN, CORY CRESS, US Naval Research Laboratory, SCOTT SCHMUCKER, NRC Research
Associate, JEREMY ROBINSON, OLAF VAN T ERVE, US Naval Research Laboratory For most published studies, atomic species are chemically bonded to
graphene out-of-plane, breaking the sp2 symmetry and producing functionalized graphene that is typically only chemically stable for weeks or less. Contrarily,
hyperthermal ion implantation offers a controllable method of producing high-quality substitutionally-doped graphene with N, an n-type dopant that has potential
for graphene electronics applications where high carrier concentration, uniform doping, and minimal vacancy defect concentration is desired. We examine the
transport properties of monolayer graphene sheets as a function of beam energy and dose, observing a suppressed carrier-concentration-dependent transition
from weak to strong localization. For nominally equivalent doses, increased N ion energy results magnetoresistance magnitude increases, which we discuss
in the context of dopant concentration and defect formation. We use a model for the temperature dependence of the conductivity that takes into account
both temperature activation, due to the formation of a transport gap, and Mott variable-range hopping, due to the formation of defects, to further study the
electronic properties of the doped films as a function of dose and N ion energy.
8:24AM E31.00003 Interactions between oxygen adsorbates on graphene , JASON BUB, DMITRY
SOLENOV, St Louis University Control over the state of the surface of graphene and its chemical functionality is crucial in many applications includ-
ing mobility-reliant electronic applications, as well as chemical sensors. Adsorbates can dramatically change transport and chemical properties of graphene. We
present results of analytical and numerical investigation of interactions between some of the most commonly found adsorbates - oxygen atoms. Interactions
between these bivalent adsorbates substantially differ from simpler monovalent adsorbates, such as fluorine. Our investigation utilizes a synergistic approach
combining analytical greens function analysis and first principle density functional calculations.
8:36AM E31.00004 Metal intercalation-induced selective adatom mass transport on graphene1

, XIAOJIE LIU, Center for Quantum Sciences and School of Physics, Northeast Normal University, Changchun 130117, China , CAI-ZHUANG WANG, MYRON
HUPALO, Ames LaboratoryU.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA, HAI-QING
LIN, Beijing Computational Science Research Center, Beijing 100084, China, KAI-MING HO, Ames LaboratoryU.S. Department of Energy, and Department
of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA, PATRICIA A. THIEL, Ames LaboratoryU.S. Department of Energy, Department of
Chemistry and Department of Materials Science and Engineering, Iowa State University, Ames, , MICHAEL C. TRINGIDES, Ames LaboratoryU.S. Department
of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA Using first-principles calculaitons, we show that partially
intercalated graphene, with a mixture of intercalated and pristine areas, can induce an alternating electric field because of the spatial variations in electron
doping, and thus, an oscillatory electrostatic potential. This alternating field can change normal stochastic adatom diffusion to biased diffusion, leading to
selective mass transport and consequent nucleation, on either the intercalated or pristine areas, depending on the charge state of the adatoms.
1
8:48AM E31.00005 Nonlocal Transport in Graphene and Dilute Fluorinated Graphene , HUA
WEN, JING LI, JUN ZHU, Department of Physics, Pennsylvania State University, University Park Non-local transport measurements using H-bar geometries
are powerful probes of edge state physics and spin Hall effect. Recently, non-local resistance (NLR) measurements in hydrogenated and Cu-decorated graphene
have reported sizable signals that exceed the contributions from diffusive transport, from which a large spin Hall angle is inferred [1]. The origin of the NLR
remains controversial to date [2]. In this talk, we report our NLR measurements of both pristine and dilute fluorinated graphene. In pristine graphene, we
find that the microscopic charge density distribution plays an important role in the magnitude of the NLR near the charge neutrality point. A diverse range of
behavior that deviates from the diffusive transport model is observed and we discuss the implications. In a small perpendicular magnetic field of B <1 T, pristine
graphene exhibits large NLR that may originate from thermoelectric effects. The NLR of fluorinated graphene devices, on the other hand, approximately follows
the description of diffusive transport. No clear in-plane magnetic field dependence is found. The spin Hall angle, estimated from these preliminary studies, is
likely to be small in dilute fluorinated graphene. [1] Balakrishnan, et. al. Nat. Phys. 9, 284 (2013); Balakrishnan, et. al. Nat. Commun. 5, 4748 (2014) [2]
Kaverzin et. al. Phys. Rev. B 91, 165412 (2015)
9:00AM E31.00006 Anomalous magnetism in hydrogenated graphene , NOEL GARCIA, JOSE LADO, JOAQUIN
FERNANDEZ-ROSSIER, International Iberian Nanotechnology Laboratory (INL) We revisit the problem of the local moment formation due to the function-
alization of graphene by an individual chemisorbed Hydrogen atom. We first study the average spin magnetization as a function of the applied field, and we
find that in the non-interacting case at T = 0, the ms (H) curve is non-linear for small H (at T = 0) which makes it impossible to define a spin susceptibility.
Second, we compute the net magnetic moment within the mean field Hubbard approximation. In contrast with all previous work that use finite simulation cells
that give a magnetic moment of S = 1/2, we use an embedding method that allows the modeling of a single impurity in infinite pristine graphene. Our results
give a magnetic moment smaller than 1/2. Our results highlight that the spin physics of a single Hydrogen is different from localized spin moments in gapped
systems for which magnetic moment is quantized and from conductors, for which the T = 0 spin susceptibility do exist.
9:12AM E31.00007 Li adatoms on graphene: doping and intervalley scattering , ALI KHADEMI,
EBRAHIM SAJADI, PINDER DOSANJH, DOUG BONN, JOSHUA FOLK, Stewart Blusson Quantum Matter Institute and Department of Physics and Astronomy,
University of British Columbia, Vancouver, BC, Canada, ALEXANDER STHR, STIVEN FORTI, ULRICH STARKE, Max Planck Institute for Solid State Research,
70569 Stuttgart, Germany Charge doping by alkali atoms (Li) deposited under cryogenic ultrahigh-vacuum conditions is arguably the simplest of all adatom
effects on graphene. We present an experimental investigation of Li adatoms on epitaxial and CVD graphene, focusing on the crucial role of high temperature
annealing prior to cryogenic deposition for efficient doping and a measurement of how the adatoms affect the intervalley scattering rate. While doping saturated
at 2 1013 e/cm2 on unannealed graphene, independent of previous processing, a 700 K/900 K anneal prior to cryogenic deposition caused the saturated
doping level to rise one order of magnitude to above 1014 e/cm2 [1]. For the annealed samples, long range Coulomb interaction due to Li adatoms caused
a dramatic enhancement of the intervalley scattering, a result that contradicts the naive expectation that short range scattering is necessary for intervalley
scattering but is qualitatively consistent with theoretical predictions in Ref. [2]. [1] A. Khademi, et al., arXiv:1610.00301. [2] P. Boross, et al., Phys. Rev. B.
92, 035420 (2015).
9:24AM E31.00008 Transport properties and quantum criticality of magnetic vacancies and
adatoms in graphene.1 , DAVID RUIZ-TIJERINA, Instituto de Fisica, Universidade de Sao Paulo and National Graphene Institute, University
of Manchester, LUIS DIAS DA SILVA, Instituto de Fisica, Universidade de Sao Paulo We study the effects of a low concentration of magnetic adatoms
or single vacancies in the linearresponse transport properties of graphene. For adatoms, we considered top and hollowsite adsorbates (TOP and HS). For
vacancies, we studied bondreconstructed (REC) and unreconstructed symmetric vacancies (VAC). These impurity problems map onto different powerlaw
pseudo gap Anderson models, with distinct critical behaviors for TOP/REC and HS/VAC impurities in chargeneutral graphene. Away from charge neutrality,
Kondo correlations are quintessential to all impurity types considered. We predict Kondo temperatures of up to 10K for realistic parameters, including the cases
of VAC and HS impurities, contrary to what was previously believed. Our results indicate that electronic transport is determined by usual impurity scattering
with TOP and REC impurities, which do not possess the graphene C3v symmetry. In contrast, the presence of C3v and inversion symmetries for VAC and HS
impurities, respectively, leads to a decoupling from electronic states at symmetry points and/or branches throughout the Brillouin zone. As a consequence, the
highlysymmetric VAC and HS impurities do not contribute to the resistivity in charge neutrality. Ref: PRB 94 085425 (2016).
1 This work was supported in part by Brazilian agencies Capes-PNPD, CNPq (449148/2014-9) and FAPESP (2016/18495-4).
9:36AM E31.00009 Electronic transport in the quantum spin Hall state due to the presence of
adatoms in graphene , LEANDRO LIMA, CAIO LEWENKOPF, Universidade Federal Fluminense Heavy adatoms, even at low concentrations,
are predicted to turn a graphene sheet into a topological insulator with substantial gap. The adatoms mediate the spin-orbit coupling that is fundamental to the
quantum spin Hall effect. The adatoms act as local spin-orbit scatterer inducing hopping processes between distant carbon atoms giving origin to transverse spin
currents. Although there are effective models that describe spectral properties of such systems with great detail, quantitative theoretical work for the transport
counterpart is still lacking. We developed a multiprobe recursive Greens function technique with spin resolution to analyze the transport properties for large
geometries. We use an effective tight-binding Hamiltonian to describe the problem of adatoms randomly placed at the center of the honeycomb hexagons,
which is the case for most transition metals. Our choice of current and voltage probes is favorable to experiments since it filters the contribution of only one
spin orientation, leading to a quantized spin Hall conductance of e2 /h. We also discuss the electronic propagation in the system by imaging the local density
of states and the electronic current densities.
9:48AM E31.00010 Tunable negative magnetoresistance in hydrogenated graphene1 , SHI-MIN CAO,

CHAO-YI CAI, CHUAN-WU CAO, JIAN-HAO CHEN, International Center for Quantum Materials, School of Physics, Peking University, and Collaborative
Innovation Center of Quantum Matter, Beijing 10087 The problem of unconventional magnetism in materials without d and f electrons has attracted
continuous attention. In particular, a lot of efforts have been devoted to understand the origin and effects of magnetic moments induced in graphene with
structure defects such as missing carbon atoms, absorption of light atoms such as hydrogen or fluorine. We have measured the magnetoresistance (MR) of
graphene at low temperature with in-situ hydrogenation in ultra-high vacuum environment. Large negative MR was found in hydrogenated graphene which
could be tuned by carrier density and sample temperature. Depending on the density of absorbed atomic hydrogen and carrier density, large linear negative
MR was found which did not saturate up to 9 Tesla. Such negative MR could be the manifestation of local moments created by atomic hydrogen absorbed on
graphene.
1 Thiswork is supported by the National Basic Research Program of China (973 Grant Nos. 2013CB921900, 2014CB920900), and the National Natural
Science Foundation of China (NSFC Grant Nos. 11374021, 11327406).
10:00AM E31.00011 Modification of Berry phase in graphene with in-situ hydrogenation.1 ,
CHUAN-WU CAO, CHAO-YI CAI, SHI-MIN CAO, JIAN-HAO CHEN, International Center for Quantum Materials, School of Physics, Peking University, and
Collaborative Innovation Center of Quantum Matter, Beijing 10087 Surface modification has become a powerful tool to engineer spin-orbit interactions in
two dimensional materials. Here we report in-situ hydrogenation of graphene devices in ultra-high vacuum environment with magnetotransport measurement.
With low hydrogen concentration, the Shubnikovde Haas oscillation is preserved in the graphene samples. By analyzing the oscillation, we find that the Berry
phase of Graphene can be modified continuously by increasing hydrogenation, which may point to increasing spin-orbital coupling strength in the 2D electron
system.
10:12AM E31.00012 Weak localization and weak anti-localization in graphene with in-situ
hydrogenation1 , JIAN-HAO CHEN, CHAO-YI CAI, CHUAN-WU CAO, SHI-MIN CAO, International Center for Quantum Materials, School of
Physics, Peking University, and Collaborative Innovation Center of Quantum Matter, Beijing 10087, INDRA YUDHISTIRA, SHAFFIQUE ADAM, The Yale-NUS
College, 16 College Avenue West, Singapore 138527, HAIWEN LIU, Center for Advanced Quantum Studies, Department of Physics, Beijing Normal University,
Beijing, 100875, China The attachment of adatoms to two dimensional materials could strongly modify the electronic properties and induce various new
physics not present in these materials in the pristine form. We have measured the low field magnetoresistance (MR) of graphene at low temperature with
in-situ hydrogenation in ultra-high vacuum environment. A cross-over from weak localization (WL) to weak anti-localization (WAL) is observed which closely
resemble 2DEG with increasing Rashba interactions and metal thin film with increasing spin-orbit coupling. By analyzing the WL and WAL at different carrier
concentration, hydrogen concentration and temperature, we have been able to identify hydrogenation as the source of increased electron dephasing and enhanced
spin-orbit coupling strength in graphene.
10:24AM E31.00013 Diverse Electronic and Magnetic Properties of Fluorine-Doped Graphene

Nanoribbons. , KHANH NGUYEN DUY1 , MING-FA LIN2 , Natl Cheng Kung Univ, YU-HUANG CHIU COLLABORATION3 , YU-TSUNG LIN
COLLABORATION4 The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first principles
calculations. They arise from the cooperative or competitive relations among the significant F-C bond, the finite-size quantum confinement and the edge
structure. Fluorine adatoms can create the p-type metals or the narrow-gap semiconductors, depending on whether the bonding is seriously suppressed by
the top-site chemical bonding. There exist five kinds of magnetic configurations, namely, the ferromagnetic and non-magnetic systems with the metallic and
semiconducting behaviors, and the anti-ferromagnetic semiconductors. The diverse essential properties are clearly revealed in the spatial charge distribution, the
spin density, and the density of states (DOS). Specifically, a lot of structures in DOS could be directly verified by the STS measurements.
1 PhD.candidate
2 Distinguishedprofessor
3 Professor,
national Pingtung university, Taiwan
4 PhD.candidate, national Cheng Kung university, Taiwan
10:36AM E31.00014 1-D Quantum Well States on Doped Graphene Nanoribbons Revealed
by Transport Simulations1 , P. BRANDIMARTE, CFM CSIC-UPV/EHU, Spain, E. CARBONELL-SANROMA, CIC nanoGUNE, Spain, R.
BALOG, Aarhus University, Denmark, M. CORSO, CIC nanoGUNE, Spain, S. KAWAI, Uni Basel, Switzerland, A. GARCIA-LEKUE, DIPC, Spain, S. SAITO,
Kyoto University, Japan, S. YAMAGUCHI, ItbM, Japan, E. MEYER, Uni Basel, Switzerland, J. I. PASCUAL, CIC nanoGUNE, D. SANCHEZ-PORTAL, CFM
CSIC-UPV/EHU, Spain Quantum-well states have recently been observed in scanning tunneling microscopy experiments with chemically functionalized
armchair graphene nanoribbons (AGNRs), more specifically on pristine segments confined by pairs of boron-substituted atoms into the AGNR backbone.2 Here
we present a first-principles study of the electronic and transport properties of such doped AGNRs. Our results reveal that the boron pairs selectively confine
the first valence band of the pristine AGNR while being almost transparent for the second one. Such band-dependent electron scattering is explained in terms
of the symmetry matching between the electronic wave functions of states from the pristine AGNRs and those localized at the boron pairs. Our simulations not
only reproduce the experimental measurements but also reveal the mechanism behind the observations.
1 FP7FET-ICT PAMS-project (European Commission, contract 610446), MINECO (grant MAT2013-46593-C6-2-P) and Basque Dep. de Educacion,
UPV/EHU (grant IT-756-13).
2 E. Carbonell-Sanroma et al, submitted.
10:48AM E31.00015 Scalable Production of Biosensors Based on Aptamer-Functionalized

Graphene for Detection of the HIV drug Tenofovir1 , RAMYA VISHNUBHOTLA, JINGLEI PING, A.T. CHARLIE JOHNSON,
University of Pennsylvania, CHARLIE JOHNSON GROUP TEAM Graphene field effect transistors (GFETs) are of great interest for biosensing applications,
and have shown promising results for small molecular detection due to high sensitivity and electron mobility. We describe the fabrication of a scalable array of
GFETs through traditional photolithography using lab-grown graphene via chemical vapor deposition (CVD) for drug detection with an all-electronic read-out.
Sensor fabrication produced 52 devices per 2 x 2 cm area, with a yield of over 90%. Our biosensors use a commercially-obtained aptamer, verified to bind to
graphene via AFM, to bind to the molecules of the drug Tenofovir, a medication currently used for HIV treatment, and have proven to detect concentrations at
1 ng/mL, 103 times lower than standard medical methods. We noted a concentration-dependent shift in the Dirac voltage for Tenofovir, and testing control
drugs showed that the aptamer was only highly selective in binding to Tenofovir itself. These results are promising for potential clinical testing with urine
samples, as our method is scalable and non-invasive. This work is funded by NIH through the Center for AIDS Research at the University of Pennsylvania.
1 Center for AIDS Research at the University of Pennsylvania

Session E32 DMP: 2D Complex Oxide Devices and Devices at Oxide Interfaces 295 - Xiaobo Yin,
University of Colorado Boulder
8:00AM E32.00001 Synthesis and devices of complex oxides in the 2D limit , HAROLD HWANG, Stanford
and SLAC Recent advances in synthetic techniques have enabled the growth of complex oxides and their heterostructures with atomic-scale control. We will
present new approaches to fabricating freestanding crystalline membranes, which provide the opportunity for wide-scale integration with other materials families.
We will also present novel devices utilizing 2D oxide heterostuctures, with emphasis on perpendicular transport geometries.
8:36AM E32.00002 Transport and Optoelectronic Studies of Monolayer MoS2 Homojunctions

& Nanostructures Controlled By Ferroelectric Domain Patterning , ZHIYONG XIAO, JINFENG SONG, Univ of
Nebraska - Lincoln, DAVID FERRY, Arizona State University, DAWEI LI, YONGFENG LU, STEPHEN DUCHARME, XIA HONG, Univ of Nebraska - Lincoln
Transition metal dichalcogenide (TMDC) monolayers such as MoS2 have direct band gap and are promising for building nanoelectronic and optoelectronic
applications. In this study, we have fabricated MoS2 homo-junctions and nanostructures using the ferroelectric field effect combined with scanning probe
controlled domain patterning. Monolayer MoS2 field effect transistors (FETs) are fabricated on SiO2 /Si substrates, and a top gate of ferroelectric copolymer
poly(vinylidene fluoride-trifluoroethylene) [PVDF-TrFE] are deposited using Langmuir-Blodgett approach. The extracted band mobility of our devices ranges
from 1 to 10 cm2 V1 s1 depending on the carrier density, which suggests charged impurity rather than phonon as the major scatters. Modeling the transfer
characteristics in the two polarization states shows that the polarization switching does not affect the sample mobility. By patterning the top gate into half
polarization up and half polarization down domains, we created a Schottky junction with a barrier height tunable by the back gate. We also create nanoscale
conducting wire at the center of the channel sandwiched by two insulating regions. The optical response of the devices will be discussed.
8:48AM E32.00003 Quantum Conductance of Graphene Field Effect Transistor on

SrTiO3 Epitaxial Thin Film1 , JEONGMIN PARK, CINAP, IBS, DOES, SKKU, Suwon 16419, Korea, HAEYONG KANG, DOES, SKKU,
Suwon 16419, Korea, KYEONG TAE KANG, Department of Physics, SKKU, Suwon 16419, Korea, YOOJOO YUN, YOUNG HEE LEE, CINAP, IBS, DOES,
SKKU, Suwon 16419, Korea, WOO SEOK CHOI, Department of Physics, SKKU, Suwon 16419, Korea, DONGSEOK SUH, CINAP, IBS, DOES, SKKU, Suwon
16419, Korea In this work [1], graphene field effect transistor (FET) combined with epitaxial SrTiO3 (STO) thin film of ultrahigh-k dielectric constant, was
examined to check the possibility of gate-voltage scaling. Due to the atomically flat surface of thin STO film grown on Nb-doped STO single-crystal substrate,
the interface between graphene and STO showed good adhesion and nonhysteretic electrical conduction as function of gate bias was observed in all temperature
ranges down to 2 K. Furthermore, quantized conductance corresponding to quantum Hall state was observed up to 200 K in a magnetic field of 14 T. We
noticed that the temperature-dependent shift of charge neutrality point in graphene FET is correlated with the STOs dielectric constant variation. In addition,
from the analysis of the universality of quantum phenomena in graphene, effective dielectric properties of STO thin film could be deduced. Our results indicate
that operating gate bias was reduced successfully by using high-k STO thin film as gate insulator, without any drawback of graphene FET performance. [1] J.
Park et. al., Nano Lett., 2016, 16 (3), pp 17541759
1 This work was supported by IBS-R011-D1
9:00AM E32.00004 TBD - 2D Materials: Metals, Superconductors, and Correlated Materials

, QI-KUN XUE , Tsinghua No abstract available.
9:36AM E32.00005 Observation of transient superconductivity at LaAlO3 /SrTiO3 interface ,

GOPI NATH DAPTARY, SHELENDER KUMAR, Indian Institute of Science, PRAMOD KUMAR, ANJANA DOGRA, National Physical Laboratory, DUSHYANT
KUMAR, Indian Institute of Technology Kanpur, N. MOHANTA, University of Augsburg, A. TARAPHDER, Indian Institute of Technology Kharagpur, R. C.
BUDHANI, National Physical Laboratory, AVEEK BID, Indian Institute of Science We present observations of a novel magnetic field assisted transient
superconducting state in the two-dimensional electron gas existing at the interface of LaAlO3 /SrTiO3 heterostructure. The observed transient superconductivity
appears upon the application of a time dependent magnetic field at a temperature significantly higher than the normal superconducting TC reported previously
in this material. This metastable state depends critically on the doping density in the parent compound. It appears concomitantly with a Lifshitz transition
because of the interplay between ferromagnetism and superconductivity and the finite relaxation time of the in-plane magnetization. Superconductivity and
magnetism are antagonistic to each other. Hence the observation of the co-existence of these two phases in the oxide heterostructures has thrown up many
interesting and yet unanswered questions. Our results clearly demonstrate the inherently metastable nature of the superconducting state competing with a
magnetic order in these systems. An open question in this field is the energetics of the interplay between these two competing orders and the present observation
goes a long way in understanding the underlying mechanism.
9:48AM E32.00006 Ultrahigh volumetric performance of HRGO/MnO2 hybrid all solid state
flexible supercapacitors1 , FATIMA AMIR, Winthrop University, VIET HUNG PHAM, Brookhaven National Laboratory, EVAN SCHULTHEIS,
Winthrop University, JAMES DICKERSON, Brookhaven National Laboratory, CFN/WINTHROP UNIVERSITY COLLABORATION The development of
flexible energy storage devices with high energy and high power densities is critical to the emergence of wearable electronics technologies. All solid-state flexible
supercapacitors, a subset of these energy storage devices, are believed to be a key solution in powering fast, flexible mobile devices. Herein, we report an
easy and low cost method to fabricate bendable holey reduced graphene oxide (HRGO)/manganese oxide (MnO2 ) electrodes using electrophoretic deposition.
Cross sectional analysis of the layers using scanning electron microscopy (SEM) showed a layer-by-layer deposition. The obtained HRGO/MnO2 supercapacitor
exhibited excellent electrochemical capacitive performance within a LiClO4 gel electrolyte, with a volumetric capacitance ranging between of 608.15F/cm3 and
233.95F/cm3 for electrodes masses between 0.2mg and 2.2mg. Additionally, the assembled supercapacitors exhibited an ultrahigh volumetric energy density of
54.06Wh L1 , and a power density of 9221.82 W L1 which is the highest value so far reported for flexible supercapacitors.
1 U.S. Department of Energy,Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS)
10:00AM E32.00007 Atomic structure of single-layer FeSe/SrTiO3 interface studied by syn-

chrotron X-ray diffraction , RUI PENG, KE ZOU, STEPHEN ALBRIGHT, CLAUDIA LAU, HAICHAO XU, Yale University, HAWOONG HONG,
Argonne National Lab, C.H. AHN, F.J. WALKER, Yale University The superconducting transition temperature of single unit cell epitaxial FeSe/SrTiO3
interface (60-109 K) is significantly enhanced compared to the transition temperature in bulk FeSe (8K). It is now widely accepted that the oxide-FeSe interface
plays a crucial role in enhancing the superconductivity of FeSe. One key prerequisite to understanding the role of the interface is to resolve its atomic structure
and chemistry. Here we report synchrotron
X-ray diffraction studies on single-layer FeSe/SrTiO3 grown and measured in ultra-high vacuum chamber. Crystal
truncation rod analysis reveals a 13 13 reconstructed SrTiO3 surface with double TiO2 termination and rumpling of SrTiO3 atoms near the interface. The
details of the interface structure provide an experimental foundation towards acquiring a theoretical understanding of the interface-enhanced superconductivity
in single-layer FeSe/SrTiO3 .
10:12AM E32.00008 Quantum Hall ferroelectrics and nematics in multivalley systems1 , I. SODE-
MANN, ZHENG ZHU, LIANG FU, Massachusetts Institute of Technology We study broken symmetry states in multivalley quantum Hall systems whose low
energy dispersions are anisotropic. Interactions tend to select states that are maximally valley polarized and have nematic character. Interestingly, in certain
systems like the recently studied Bismuth (111) surfaces, the formation of these nematic states can be accompanied by appearance of an spontaneous dipole
moment, leading to formation of a quantum Hall ferroelectric state. We study these states combining mean field calculations with state of the art DMRG
numerical approach, and demonstrate that skyrmion-type charged excitations are extremely robust to the presence of nematic anisotropy.
1 Supported by DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering Award DE-SC0010526. IS. supported by Pappalardo
Fellowship. We used Extreme Science and Engineering Discovery Environment (XSEDE) under NSF grant ACI-1053575.
10:24AM E32.00009 Charge Density Waves and the Hidden Nesting of Purple Bronze
KMo6O171 , LEI SU, VITOR PEREIRA, National University of Singapore The layered purple bronze KMo6 O17 , with its robust triple CDW phase up
to high temperatures, became the emblematic example of the hidden nesting concept. Recent experiments suggest that, on the surface layers, its CDW phase
can be stabilized at much higher temperatures, and with a tenfold increase in the electronic gap in comparison with the bulk. Despite such interesting fermiology
and properties, the K and Na purple bronzes remain largely unexplored systems, most particularly so at the theoretical level. We introduce the first multi-orbital
effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the
normal state against an ab-initio band structure, and with only the overall scale of the interactions as sole adjustable parameter, we find that a self-consistent
Hartree-Fock solution reproduces extremely well the experimental behavior of the charge density wave (CDW) order parameter in the full range 0 < T < Tc , as
well as the precise reciprocal space locations of the partial gap opening and Fermi arc development. The interaction strengths extracted from fitting to the
experimental CDW gap are consistent with those derived from an independent Stoner-type analysis
1 This work was supported by the Singapore National Research Foundation under grant NRF-CRP6-2010-05
10:36AM E32.00010 Surface and Quantum-Confinement Effects in Ultrathin MoSi2 films1 ,

LIANG-FENG HUANG, JAMES RONDINELLI, Northwestern University Mo-Si-based alloys are promising structural materials for ultrahigh-temperature
applications owing to their excellent mechanical strength at elevated temperature. Among the Mo-Si alloys, MoSi2 exhibits outstanding oxidation resistance
as a result of native SiO2 scale formation. In this work, using density-functional theory calculations, we propose the alternative novel usage of MoSi2 for
nanoelectronics. The cleavage of MoSi2 nanofilms from the layered bulk requires low energy because of the preserved chemical stoichiometry, indicating their
facile synthesis in experiment. We explore the surface and quantum-confinement effects by investigating the thickness-dependent structure, stability, and
electronic structure of MoSi2 nanofilms, where high carrier concentrations have also been observed. The possible applications of MoSi2 nanofilms as robust
metallic substrates, electrodes, and in other nanodevices are discussed. In addition, we also discuss the effect of surface-induced metallicity on Raman spectra
of MoSi2 , which are frequently used to characterize MoSi2 samples.
1 This
work is supported by the ONR MURI Understanding Atomic Scale Structure in Four Dimensions to Design and Control Corrosion Resistant Alloys
(Grant No. N00014-14-1-0675).
10:48AM E32.00011 Monolayered copper based film. Experimental observation and theoretical
investigation.1 , PAVEL SOROKIN, Natl Univ., of Science and Tech., MISiS; Emanuel Institute of Biochemical Physics of RAS, EMI KANO, Univ.,
of Tsukuba; Natl Institute for Materials Science, DMITRY KVASHNIN, Natl Univ., of Science and Technology MISiS; Emanuel Institute of Biochemical
Physics of RAS, LEONID CHERNOZATONSKII, Emanuel Institute of Biochemical Physics of RAS, SEIJI SAKAI, Advanced Science Research Center, AYAKO
HASHIMOTO, MASAKI TAKEGUCHI, Univ., of Tsukuba; Natl Institute for Materials Science Here we present the report of existence of novel two-
dimensional phase of copper oxide studied by experimental and theoretical methods. Using in situ scanning transmission electron microscopy it was observed
2D CuO on graphene as well as in the graphene pore with principally different structure from the former reports Density functional theory allowed to elucidate
the nature of the stability of observed CuO nanofilms. It was defined a critical role of the oxygen impurity atoms in the formation of stable 2D Cu cluster
with unexpected orthogonal crystal lattice. It was found that the structure and stability of 2D Cu clusters strongly depends on the concentration and relative
arrangement of oxygen impurities. Number of oxygen configurations was analyzed and the stable configuration was found corresponded well with experimental
data. Additional to separated clusters, the periodic 2D CuO crystal was studied in details. Relative stability, features of elastic, electronic and magnetic properties
were investigated. First-principles calculations explained the origin of the 2D phase formation and confirms the experimentally observed structures.
1 P.B.S.
acknowledges the nancial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness
Program of NUST MISiS No. 2-2015-033 and RFBR 16-32-60138 mol a dk

Session E33 DCMP: 2D Heterostructures and Surface Effects 296 - Xiaoxiao Zhang, Stanford University
8:00AM E33.00001 Nonlocal plasmon excitations for scaffolded structures of silicene, ger-
manene and molybdenum disulfide , GODFREY GUMBS, Hunter college, CUNY, ANDRII IUROV, Center for High Technology Materials,
UNM, DANHONG HUANG, Air Force Research Laboratory, Kirtland Air Force Base We apply our recently developed mean-field theory for a nonlocal plasmon
dispersion for a 2D layer-conductor scaffold to buckled honeycomb lattices such as silicene and germanene, as well as group IV dichalcogenides. Numerical
solutions for the plasmon branches and particle-hole modes have been obtained for a wide range of experimentally accessible frequencies and wavelengths,
different spin-orbit and lattice asymmetry energy bandgaps, as well as various surface plasmon frequencies. Crucial differences are obtained for these plasmon
modes in the buckled lattices, compared to that in graphene, were confirmed. We have also discuss the nonlocality of plasmons in molybdenum disulfide and
observed several crucial closed-form analytical results within specified approximations. In all these novel two-dimensional lattices, the collective excitations
exhibit unusual features which are expected to be of importance for the practical applications.
8:12AM E33.00002 Theory of proximity induced exchange coupling in graphene on hBN/(Co,
Ni)1 , KLAUS ZOLLNER, MARTIN GMITRA, TOBIAS FRANK, JAROSLAV FABIAN, University of Regensburg A route towards an applicable spintronics
device are van der Waals heterostructures2 with two-dimensional materials, such as graphene and hexagonal boron nitride (hBN). We perform systematic
first-principles calculations of the proximity exchange coupling, induced by cobalt and nickel in graphene, via a few layers of hBN. We find that the induced
spin splitting of the graphene bands is significant, even for two layers of hBN. By employing a pseudospin-dependent exchange model Hamiltonian, we can
describe the first-principles data. This model can be used to study transport in graphene with proximity exchange3 . We will also present more recent data on
the proximity exchange in other two-dimensional materials and topological insulators.
1 This work is supported by the DFG SFB 689, SPP 1666 and GRK 1570, and by the EU Seventh Framework Programme under Grant Agreement No.
604391 Graphene Flagship.
2 A. K. Geim and I. V. Grigorieva, Nature 499, 419 (2013).
3 K. Zollner, M. Gmitra, T. Frank, and J. Fabian, Phys. Rev. B 94, 155441 (2016).
8:24AM E33.00003 Twistronics: Manipulating the Electronic Properties of Two-dimensional

Layered Structures through their Twist Angle1 , STEPHEN CARR, Harvard University, DANIEL MASSATT, University of
Minnesota, SHIANG FANG, Harvard University, PAUL CAZEAUX, MITCHELL LUSKIN, University of Minnesota, EFTHIMIOS KAXIRAS, Harvard University
We have introduced a new method for parameter-free computation of electronic properties in incommensurate layered 2D materials with controllable errors.
Although here we have only studied bilayer materials, the method is general and extends to any number of layers and of arbitrary heterostructure composition.
Viewing the problem on the space of configurations, , allows us to fully characterize the properties of incommensurate (aperiodic) systems. The method
allows for the inclusion of external fields and other sources of disorder, such as strain or defects. We present results of applying the method to twisted bilayer
graphene and a representative of the TMDC family of semiconductors. The method is accurate enough to correctly calculate quantization of Hall conductivity
in tBLG in the presence of magnetic fields, and reproduces the correct Chern number for the N = 0 Landau Level. It also predicts that bilayer TMDCs have a
twist-dependent band-gap. The method is a promising candidate for the targeted design of electronic properties in layered heterostructures.
1 Supported by the ARO MURI Award No. W911NF-14-0247.
8:36AM E33.00004 In-situ electrostatic doping in 2D semiconductor heterostructures deter-

mined by micro-ARPES , PAUL NGUYEN, University of Washington, NEIL WILSON, NATALIE TEUTSCH, University of Warwick, GABRIEL
CONSTANTINESCU, University of Cambridge, VIKTOR KANDYBA, ALEXEY BARINOV, Sincrotrone Elettra Trieste, NICHOLAS HINE, University of War-
wick, XIAODONG XU, DAVID COBDEN, University of Washington Understanding the behavior of 2D devices calls for probing the local electronic spectrum
and how it is affected by bias. The most powerful technique for determining band structure is angle-resolved photoemission (ARPES), which can now be
applied to micron-scale, electrically contacted samples, for example at Spectromicroscopy beamline, Elettra . Using this facility, and by designing samples with
electron-transparent monolayer graphene or hBN caps for protection, we have studied heterostructures of WS2 , MoS2 , MoSe2 and graphene that are back-gated
with a thin graphite electrode through an h-BN dielectric. Using the gate we reversibly tuned in-situ in the ARPES chamber the carrier density in graphene up
to 2 1013 cm2 and measured field induced changes in band alignments in heterostructures. We were also able to electrostatically populate the conduction
band in MoS2 , revealing a direct gap at the K-point of 2.1 0.1 eV, in good agreement with recent STM measurements.
8:48AM E33.00005 Strong Fermi-Level Pinning at Intact Metal/Si Interface Formed with
Graphene Diffusion Barrier1 , KIBOG PARK, HOON HAHN YOON, SUNGCHUL JUNG, GAHYUN CHOI, JUNHYUNG KIM, YOUNGEUN
JEON, Ulsan National Institute of Science and Technology, YONG SOO KIM, University of Ulsan, HU YOUNG JEONG, KWANPYO KIM, SOON-YONG
KWON, Ulsan National Institute of Science and Technology We report the systematic experimental studies demonstrating that a graphene layer inserted at
Metal/n-Si(001) interface can protect the Schottky junction efficiently from unwanted changes in electrical properties. High-resolution transmission electron
microscopy (HRTEM) images support the conjecture of the inserted graphene layer preventing the atomic inter-diffusion at interface. Especially, the reverse-bias
leakage current of Metal/Graphene/n-Si(001) junction is found to be noticeably smaller than that of Metal/n-Si(001) junction, strongly supporting the role
of graphene insertion layer as an efficient diffusion barrier. The internal photoemission (IPE) measurements show unambiguously that the Schottky barrier
of Metal/Graphene/n-Si(001) junction is almost independent of metal work-function, implying very strong Fermi-level pinning at interface. The atomically-
impermeable and electronically-transparent aspects of the graphene insertion layer can provide a reliable experimental method to form an intact Schottky contact
for all semiconductors in general.
1 NRF of Korea (2013R1A1A2007070, 2014M2B2A9031944, 2015H1A2A1033714)
9:00AM E33.00006 Semiconductor to Metal Transition in WS2/Ag(111) , CHARLOTTE SANDERS, MACIEJ

DENDZIK, ALBERT BRUIX, Aarhus University, MATTEO MICHIARDI, University of British Columbia, ARLETTE NGANKEU, MARCO BIANCHI, BJRK
HAMMER, JILL MIWA, PHILIP HOFMANN, Aarhus University Substrate effects play an important role in determining electronic structure in two-dimensional
materials (2DMATs). A common effect of a metallic substrate on a semiconducting 2DMAT is strong renormalization of the band gap, induced by metallic
screening, as recently observed in MoS2/Au(111) [1]. Here we report a substrate effect that goes beyond a band gap change due to screening. For WS2/Ag(111),
interaction with the substrate leads to a pronounced change of the band structure of WS2, from a direct band gap semiconductor to a metal. In this transition,
the local minimum in the conduction band at the Q point is pulled down in energy relative to the absolute minimum at K. The Q band minimum can even
become lower than the K minimum and cross the Fermi level, becoming partially occupied. This is evident in measurements by angle-resolved photoemission
spectroscopy (ARPES); the metallicity of WS2 is also indicated by a characteristic asymmetric lineshape observed in core-level photoemission spectra. ARPES
and time-resolved ARPES measurements confirm that the conduction band at K remains above the Fermi level. Reasons for this band distortion are investigated,
with reference to band structure calculations based on density functional theory. [1] Phys. Rev. B 93, 165422 (2016)
9:12AM E33.00007 Controlling Nanotubes with Phosphorene , ALEKSANDR RODIN, ALEXANDRA CARVALHO,
ANTONIO HELIO CASTRO NETO, Natl Univ of Singapore A hundred years after its initial discovery, black phosphorus has become one of the most studied
2D materials. What sets it apart from other members of the 2D family is its highly anisotropic dispersion. While this anisotropy has been studied before in the
context of electronic transport, here we investigate its effects from the electro-mechanical standpoint. Dispersion anisotropy results in a direction-dependent
polarization which can be utilized to control the arrangements of external charge. Using a combination of analytical and DFT methods, we analyze the interaction
of black phosphorus with several different charge configurations. In particular, we address the problem of the orientation of charged carbon nanotubes positioned
on top of phosphorene layers.
9:24AM E33.00008 Understanding the electronic states of one-atom-thick materials on metal
substrates1 , CHANGWON PARK2 , University of Tennessee, MINA YOON, Oak Ridge National Laboratory Using density functional theory calculations,
we investigated how a coating of one-atom-thick materials modifies the metallic states in space and energy. The most prominent modification is governed by the
Pauli exclusion principle, and the accompanying spatial modification of the metallic states causes them to follow the orbital shape of the coating material. The
energy level of the metallic surface states also changes through the subtle interplay between dipole layer formation and strong substrate interaction. We chose
two-dimensional boron nitride on Cu substrate (2D BN on Cu) as an example system for demonstrating the role of one-atom-thick materials on the substrates
metallic states. Specifically, we revealed the nature of some counterintuitive features of STM images of 2D BN on Cu. Implications on the workfunction change
and STM interpretation of molecular assemblies are also presented.
1 This work was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User
Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy.
2 *Oak Ridge National Laboratory
9:36AM E33.00009 Bonding Directionality Matters: Direct-Indirect Transition in Few-Layer

SnSe. , HANSIKA SIRIKUMARA, THUSHARI JAYASEKERA, Southern IL Univ-Carbondale SnSe is one of the best thermoelectric materials reported to
date. The possibility of growing few-layer SnSe helped boost the interest in SnSe, and paves the path for various other applications such as photovoltaics and
optoelectronics. However, indirect band gap of SnSe hinders its success in such fields. Based on the results from first principles Density Functional Theory, we
carefully analyzed electronic band structures of bulk, mono and few-layer SnSe with various interlayer stackings. Our results reveal that it is the directionality
of interlayer interactions, which leads to the indirect electronic band gap. In fact, by modifying the interface between layers, there is a possibility of achieving
few-layer SnSe with direct electronic band gap. Moreover, the fundamental understanding of interlayer interactions at the atomic level also paves the path for
designing Van der Waals heterostructures based on SnSe with prescribed electronic properties.
9:48AM E33.00010 Strain, stabilities and electronic properties of hexagonal BN bilayers1 ,

YOSHITAKA FUJIMOTO, SUSUMU SAITO, Department of Physics, Tokyo Institute of Technology Hexagonal boron nitride (h-BN) atomic layers have
been regarded as fascinating materials both scientifically and technologically due to the sizable band gap. This sizable band-gap nature of the h-BN atomic layers
would provide not only new physical properties but also novel nano- and/or opto-electronics applications [1]. Here, we study the first-principles density-functional
study that clarifies the biaxial strain effects on the energetics and the electronic properties of h-BN bilayers [2]. We show that the band gaps of the h-BN bilayers
are tunable by applying strains. Furthermore, we show that the biaxial strains can produce a transition from indirect to direct band gaps of the h-BN bilayer.
We also discuss that both AA and AB stacking patterns of h-BN bilayer become feasible structures because h-BN bilayers possess two different directions in
the stacking patterns. [1] Y. Fujimoto and S. Saito, Phys. Rev. B 93 (2016) 045402. [2] Y. Fujimoto and S. Saito, submitted to Phys. Rev. B.
1 Supported
by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI
Grant Numbers JP26390062 and JP25107005.
10:00AM E33.00011 Band gap closing in multilayer Nickel Bis(ditiolene) induced by interlayer
interactions1 , SUCHUN LI, SHEN LI, GANG WU, SHUO-WANG YANG, Institute of High Performance Computing, A*STAR, Singapore Nickel
Bis(dithiolene) shows the highest experimentally recorded electrical conductivity for coordination polymeric materials [JACS 2014, 136, 14357]. On the contrary
contrast, the thermal conductivity of such coordination polymeric materials is expected to be very low due to the pores structure. Therefore NiBis and similar
coordination polymeric materials are expected to show high thermoelectric figure of merit. Motived by the high potential of this type of materials in thermoelectric
applications, we studied Nickel Bis(dithiolene) using first principles calculations. We find very interestingly that monolayer NiBis is a semiconductor with an
indirect gap of 0.15eV while all multilayer NiBis become metallic. We analyze the underline mechanism using bilayer NiBis with varying interlayer distance, and
find that the gap can be gradually opened again by gradually increase the interlayer distance. We reveal that interlayer interactions in multilayer NiBis are more
than simple van der Waals interactions. Multilayer NiBis become metallic because of covalent-like interactions between Sulfur atoms across different layers.
Making use of this interlayer-interaction mechanism, we can use interlayer distance (pressure) to tune the gap and many related properties such as electrical
conductivity, Seebeck coefficient, optical properties, etc.
1 This work is supported by the project Theoretical Prediction on Hybrid Thermoelectric Materials for Ambient Applications
10:12AM E33.00012 Stacking-dependent electronic structure of TaS21 , PIERRE DARANCET, Argonne Natl
Lab Among transition metal dichalcogenides, 1T-TaS2 is known for its so-called Star of David charge density wave (CDW) conducive to a transition from a
high symmetry metal into an odd-electron-number insulator, suggesting a Mott transition. While DFT correctly captures the lattice distortion and the opening
of an in-plane gap, it also predicts that interlayer coupling destroys the Mott state leading to the delocalization of electrons out-of-plane [1]. In the past
two years, new experimental findings have challenged the DFT description by observing a ground state Mott insulating phase that can be transformed into
a long-lived metallic state by light [2], and voltage pulses [3]. Here, we explain these findings using DFT calculations that takes into account the previously
theoretically ignored 13-layer periodicity of the CDW. We determine the thermally accessible configurations for the 13-layer-thick unit cell of TaS2 and compute
the electronic structure of these systems as well as the conditions of emergence of an insulating state. [1] Ge and Liu, Phys. Rev. B (2010); Liu, Phys. Rev. B
(2009); Darancet et al., Phys. Rev. B (2014); [2] Yu et al., Nat Nano (2015);[3] Tsen et al., PNAS (2015); Vaskivskyi et al., Science Adv. (2015); Cho et al.,
Nat. Comm. (2015); Ma et al. Nat Comm
1 Thesubmitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory (Argonne). Argonne, a U.S.
Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357.
10:24AM E33.00013 Substrate-induced modification of band parameters of graphene , SHI CHE1 ,
PETR STEPANOV2 , SUPENG GE3 , YAFIS BARLAS4 , University of California, Riverside, KENJI WATANABE5 , TAKASHI TANIGUCHI6 , National Institute
for Materials Science, CHUN NING LAU7 , University of California, Riverside Graphene and its few-layer counterparts have emerged as an attractive platform
for investigating physical and chemical processes in reduced dimensions. Their band structures are conventionally calculated based on the Slonczewski-Weiss-
McClure hopping parameters of graphite. Here we present experimental and computational evidence that these hopping parameters are potentially modified by
the substrates. Our work may pave the path in the band structure engineering.
1 USA
2 USA
3 USA
4 USA
5 Japan
6 Japan
7 USA
10:36AM E33.00014 Bound states in nanoscale graphene quantum dots in a continuous

graphene sheet , JIABIN QIAO, LIN HE, Beijing Normal University Considerable efforts have been made to trap massless Dirac fermions in
graphene monolayer, but only quasi-bound states are realized in continuous graphene sheets up to now. Here, we demonstrate the realization of bound states in
nanoscale graphene quantum dots (GQDs) in a continuous graphene sheet. The GQDs are electronically isolated from the surrounding continuous graphene sheet
by circular atomically sharp boundaries, which are generated by the strong interaction between graphene and substrate. By using scanning tunneling microscopy
(STM), we observe single-electron charge states of the GQDs, seen as Coulomb oscillations in the tunneling conductance. Evolution of single-electron transport
of the GQDs between the Coulomb blockade regime and the Coulomb staircase regime is observed by tuning the STM tip-sample distances. Spatial maps of
the local electronic properties reveal concentric rings inside the GQDs with each ring corresponding to a single Coulomb oscillation of the tunneling spectra.
These results indicate explicitly that the electrons are completely trapped inside the nanoscale GQDs.
10:48AM E33.00015 Quantum oscillations in inverted insulators: gated bilayer graphene ,

SIMONAS GRUBINSKAS, Leiden University, LARS FRITZ, Utrecht University It was recently demonstrated that a band insulator, i.e., a system without
a Fermi surface can exhibit quantum oscillations with well-defined frequencies. We consider a concrete model that has a valence band of the shape of the
Goldstone potential which subsequently is subjected to a magnetic field. The quantum oscillations come from the fact that as the magnetic field is varied,
different Landau levels come closest to the chemical potential without crossing it. We derive an analytic expression for the Lifshitz-Kosevich formula in such a
system and show that the role of the area of the Fermi surface is taken by the area enclosed by the circular minimum of the Goldstone potential. Furthermore,
we find that the damping is governed by a complicated interplay of the gap and the finite temperature. We propose to measure this effect in gated bilayer
graphene.

Session E34 DMP: Hybrid Organic-Inorganic Halide Perovskites III 297 - Oana Jurchescu, Wake Forest
University
8:00AM E34.00001 Halide Perovskites: New Science or only future Energy Converters?1
, DAVID CAHEN2 , Retired, Weizmann Institute of Science Over the years many new ideas and systems for photovoltaic, PV, solar to electrical energy
conversion have been explored, but only a few have really impacted PVs role as a more sustainable, environmentally less problematic and safer source of
electrical power than fossil or nuclear fuel-based generation. Will Halide Perovskites, HaPs, be able to join the very select group of commercial PV options? To
try to address this question, we put Halide Perovskite(HaP) cells in perspective with respect to other PV cells. Doing so also allows to identify fundamental
scientific issues that can be important for PV and beyond. What remains to be seen is if those issues lead to new science or scientific insights or additional use
of existing models. Being more specific is problematic, given the fact that this will be 4 months after writing this abstract.
1 IsraelNational Nano-initiative, Weizmann Institute of Sciences Alternative sustainable Energy Research Initiative; Israel Ministries of -Science and of
-Infrastructure, Energy & Water
2
8:36AM E34.00002 Confinement Effects in Corner-, Edge- and Face-sharing Iodine-based Hy-
brids , THOMAS PALSTRA, University of Twente We investigate organic-inorganic hybrids that combine electronic functionality of the perovskite
structures and structural flexibility of metal-organic framework compounds. The chemistry of inorganic materials offers a wide range of band gaps or bandwidths
with high carrier density and mobility, magnetic interactions, ferroelectric transitions and thermal stability. On the other hand, organic solids provide nearly
unlimited flexibility in structural diversity, good polarizability and they can also be made conductive. The aim of investigating these hybrid materials is to utilize
the chemical diversity of the organic moieties with the physical properties of the inorganic moieties to produce useful combinations or even completely new
phenomena. We illustrate the opportunities by showing that the structure and properties of the inorganic block can be controlled by using different organic
moieties, without the need for substitutions or dopants. References: Confinement Effects in Low-Dimensional Lead Iodide Perovskite Hybrids by Kamminga,
ME, Fang, HH, Filip, MR, Giustino, F, Baas, J, Blake, GR, Loi, MA, Palstra, TTM, Chem.Mater. vol.28, p4554, 2016.
9:12AM E34.00003 Dynamic elasto-plastic behavior of lead-halide perovskite single crystals ,

MARCOS REYES-MARTINEZ, Princeton University, AHMED ABDELHADY, MAKHSUD SAIDAMINOV, KAUST, DUCK YOUNG CHUNG, Argonne National
Laboratory, OSMAN BAKR, KAUST, MERCOURI KANATZIDIS, Argonne National Laboratory, WOLE SOBOYEJO, YUEH-LIN LOO, Princeton University
The ease of processing hybrid organic-inorganic perovskite (HOIPs; having the general composition of ABX3 ) films from solution and at mild temperatures
promises the use of their unique optoelectronic properties in deformable technologies, including flexible sensors and displays. To successfully apply these materials
in deformable devices, knowledge of their mechanical response to dynamic strain is necessary. We elucidate the time- and rate-dependent mechanical properties
of HOIPs and an inorganic perovskite (IP) single crystal by measuring nanoindentation creep and stress relaxation. The observation of pop-in events and slip
bands on the surface of the indented crystals demonstrate dislocation-mediated plastic deformation. The magnitudes of creep and relaxation of both HOIPs and
IPs are similar, negating prior hypothesis that the presence of organic A-site cations alters the mechanical response of these materials. Moreover, these samples
exhibit a pronounced increase in creep and stress relaxation as a function of indentation rate whose magnitudes reflect differences in the rates of nucleation
and propagation of dislocations within the crystal structures of HOIPs and IP. This contribution provides understanding that is critical for designing perovskite
devices capable of withstanding mechanical deformations.
9:24AM E34.00004 Continuous-wave exciton-polariton lasing in cesium lead bromide per-
ovskite microcrystal cavities1 , TYLER EVANS, Columbia Univ, ANDREW SCHLAUS, Columbia University, YONGPING FU, University of
Wisconsin-Madison, XINJUE ZHONG, TIMOTHY ATALLAH, LOUIS BRUS, Columbia University, SONG JIN, University of Wisconsin-Madison, XIAOYANG
ZHU, Columbia University Lead halide perovskite microcrystals (MCs) have been demonstrated in pulsed lasing with high quantum yields, low thresholds,
and broad wavelength tunability. However, continuous-wave (CW) lasing, which is essential to a wide range of applications, has not been possible to date. This
is due to the difficulty in achieving a steady-state population inversion without catastrophic thermal damage. Here we demonstrate coherent light emission
from polariton condensates formed in perovskite MC cavities under CW conditions. Analysis of the nonlinear polariton dispersion reveals exceptionally strong
light-matter interaction characterized by a vacuum Rabi splitting of 0.20 0.02 eV. These findings suggest that lead halide perovskite MCs may serve as
low-power coherent light sources and as model systems for polaritonics. They also provide insight into the nature of excitations in lead halide perovskites for
solar energy conversion.
1 US Department of Energy
9:36AM E34.00005 Enhanced Piezoelectric Response in Hybrid Perovskite via Interfacing with
Ferroelectric Pb(Zr,Ti)O3 , JINGFENG SONG, ZHIYONG XIAO, BO CHEN, SPENCER PROCKISH, XUEGANG CHEN, DONG WANG,
JINSONG HUANG, XIA HONG, University of Nebraska-Lincoln In this work, we have carried out a comprehensive study of the piezoelectric properties of
polycrystalline hybrid perovskite CH3 NH3 PbI3 (MAPbI3 ) thin films on two types of substrates. We spin coated 20-100 nm MAPbI3 thin films on gold and
ferroelectric Pb(Zr,Ti)O3 (PZT), and characterized their piezoelectric coefficient d33 using piezoresponse force microscopy (PFM). The MAPbI3 thin films on
gold showed a d33 of 0.4 pm/V. The epitaxial PZT films (50 nm) were deposited on (La,Sr)MnO3 /SrTiO3 substrates, with polarization uniformly oriented
in the up direction. For MAPbI3 films on PZT, there are regions showing clear PFM phase response, suggesting that MAPbI3 is polar with out-of-plane
polarization. The PFM amplitude image of MAPbI3 indicated the existence of both constructive and destructive piezoresponse with that of PZT. The extracted
d33 is 4 pm/V, 10-fold higher than that on gold. The enhanced piezoresponse is attributed to the dipole-dipole interaction between MAPbI3 and PZT. Our
study points to an effective route to engineer the piezoelectric properties MAPbI3 for applications such as mechanical actuators and energy harvesting.
9:48AM E34.00006 Unconventional Nanoscale Photoresponse and Degradation Process in Hy-

brid Organic-inorganic Perovskites.1 , ZHAODONG CHU, University of Texas at Austin, MENGJIN YANG, PHILIP SCHULZ, National
Renewable Energy Laboratory, DI WU, University of Texas at Austin, KAI ZHU, National Renewable Energy Laboratory, XIAOQIN LI, KEJI LAI, University
of Texas at Austin The remarkable performance of organic-inorganic perovskite solar cells (PSCs) is challenging the dogma that solution-processed thin
films are inevitably associated with inferior energy conversion efficiencies. The surprisingly low impact of polycrystallinity on the film quality highlights the
unusual photo-response of intrinsic defects and grain boundaries in these materials. Here, we report the first quantitative nanoscale photoconductivity imaging
on methylammonium lead triiodide (MAPbI3 ) thin films by microwave impedance microscopy with light stimulation. The local photoconductivity as a function
of the above-gap laser power is consistent with the high carrier mobility and long lifetime of MAPbI3 . The photo-response is largely uniform across grains and
grain boundaries, which is direct evidence on the inherently benign nature of microstructures in the perovskite thin films. For encapsulated MAPbI3 films, the
observed long-term degradation in photoconductivity begins with the disintegration of large grains due to the diffusion of water molecules through the capping
layer. Our work suggests that the striking PSC performance is deeply rooted in the nanoscale optoelectronic properties of MAPbI3 .
1 We gratefully acknowledge financial support from NSF EFMA-1542747
10:00AM E34.00007 Valence Band Dispersion of Perovskite Single Crystal Observed by Angle-
resolved Photoemission Spectroscopy1 , CONGCONG WANG, BENJAMIN ECKER, YONGLI GAO, University of Rochester, HAOTONG
WEI, JINSONG HUANG, University of Nebraska-Lincoln, JIAN-QIAO MENG, Central South University The electronic structure of the cleaved perovskite
(CH3 NH3 PbBr3 ) single crystal was studied in an ultra-high vacuum (UHV) system by angle-resolved photoemission spectroscopy (ARPES) and inverse photo-
electron spectroscopy (IPES). Highly reproducible dispersive features of the valence bands were observed with nice symmetry about the Brillouin zone center
and boundaries. The largest dispersion width was found to be about 0.73 eV and 0.98 eV along the X and M directions, respectively. The measured band
dispersions correspond to an effective hole mass as about 0.59m0 and a lower limit of the hole mobility of 33.90 cm2 V1 s1 from the tight-binding fitting. The
quality of the surface was verified by atomic force microscopy (AFM) and scanning electron microscope (SEM). The elemental composition was investigated by
high resolution x-ray photoelectron spectroscopy (XPS). The experimental electronic structure shows a good agreement with the theoretical calculation.
1 The authors thank the supports from National Science Foundation and National Natrual Science Foundation of China.
10:12AM E34.00008 Electron phonon couplings in 2D perovskite probed by ultrafast pho-

toinduced absorption spectroscopy. , UYEN HUYNH, LIMENG NI, AKSHAY RAO, Univ of Cambridge We use the time-resolved
photoinduced absorption (PIA) spectroscopy with 20fs time resolution to investigate the electron phonon coupling in the self-assembled hybrid organic layered
perovskite, the hexyl ammonium lead iodide compound (C6 H13 NH3 )2 (PbI4 ). The coupling results in the broadening and asymmetry of its temperature-
dependence photoluminescence spectra. The exact time scale of this coupling, however, wasnt reported experimentally. Here we show that using an ultrashort
excitation pulse allows us to resolve from PIA kinetics the oscillation of coherent longitudinal optical phonons that relaxes and self-traps electrons to lower
energy states within 200 fs. The 200fs relaxation time is equivalent to a coupling strength of 40meV. Two coupled phonon modes are also identified as about
100 cm1 and 300 cm1 from the FFT spectrum of the PIA kinetics. The lower energy mode is consistent with previous reports and Raman spectrum but the
higher energy one hasnt been observed before.
10:24AM E34.00009 Origins of Multivalley Electronic Transitions in Hybrid Perovskites Re-

vealed by Transient Spectroscopy , K. APPAVOO, Dept of Physics, UAB, W. NIE, J.C. BLANCON, Los Alamos National Laboratory,
J. EVEN, Fonctions Optiques pour les Technologies de lInformation, CNRS, A.D. MOHITE, Los Alamos National Laboratory, M.Y. SFEIR, Center for Func-
tional Nanomaterials, BNL Mapping complex electronic excitations to the intricate lattice structure of hybrid organic-inorganic perovskites is critical to
understand charge separation and hot-carrier extraction, processes that dictate energy-conversion and optoelectronic technologies. Here, we highlight how the
dipolar CH3NH3+ organic molecule interacts with the inorganic PbI6- octahedral cage to impact the multiband, multivalley electronic structure of this halide
perovskite. This is achieved by tracking the transient broadband optical spectra while tuning the structural lattice of the hybrid perovskite via its reversible
temperature-dependent phase transition (PT). These temperature-dependent optical snapshots, here captured at 5 ps, reveal exquisite details of those bands,
reporting for the first time a degeneracy lifting in the tetragonal state at 2.6 eV that increases as the organic molecule rotational degrees of freedom are
suppressed in the orthorhombic state. Plotting this dispersion relation, along with a symmetry analysis of the PT, we describe how the electronic states evolve
from the tetragonal to orthorhombic phase and ascribe the splitting to the nearly degenerate transitions at the R and M points of the Brillouin zone. Furthermore,
a zone folding in the orthorhombic state explains other salient features of our experiments, such as the emergence of other allowed transitions near 2 eV and a
decrease in hot carrier lifetime.
10:36AM E34.00010 Non-linear optical spectroscopy of organic-inorganic-lead-halide
perovskites1 , SANDIP ARYAL, EVAN LAFALCE, SANGITA BANIYA, CHUANG ZHANG, YAXIN ZHAI, ZEEV VALY VARDENY, Univ of Utah
We present an investigation of the nonlinear optical properties of organic-inorganic-lead-halide perovskite films and single crystals by a variety of optical
techniques including two-photon absorption (2P-PA), two-photon photoluminescence (2P-PLE) and two-photon photocurrent (2P-PC). We found that the
2P-PL and 2P-PC excitation spectra are similar indicating that the two-photon absorption process results in generation of electron-hole pairs. However, com-
parison to one-photon excitation suggests the role of states other than those of the direct band gap transition. Additionally, we extend previous studies using
electro-absorption (EA) spectroscopy to characterize third-order Kerr susceptibility. For both EA and two-photon excitation and absorption we found that the
observed response is strong, highlighting the potential of these materials for non-linear optical applications.
1 This work was funded by AFOSR through MURI grant RA 9550-14-1-0037 and by DOE, Office of Science grant DE-SC0014579
10:48AM E34.00011 Photoexcitations Spectroscopy of 2D Hybrid Lead Iodide Perovskites1 ,

YAXIN ZHAI, University of Utah, CHUAN-XIANG SHENG, Nanjing University of Science and Technology, CHUANG ZHANG, SANGITA BANIYA, SANDIP
ARYAL, ZEEV VALY VARDENY, University of Utah Quantum and dielectric confinement effects in Ruddlesden-Popper 2D hybrid perovskites give rise to
unique properties such as large exciton binding energies and anisotropic charge transport. We have studied the ultrafast transient response of photoexcitations
in hybrid lead iodide 2D perovskite films, (C6 H5 C2 H2 NH3 )2 PbI4 using broadband pump-probe spectroscopy in the spectral range of 0.252.7 eV with 300 fs
time resolution. We found a strong mid-IR photoinduced absorption (PA) band that is due to photogenerated excitons that decays within 20 ps. This PA is
correlated with a derivative-like spectral feature in the visible spectral range close to the absorption band edge. The steady-state properties of the 2D perovskites
films have also been investigated by cw-PA and nonlinear optics spectroscopies.
1 Supported in part by the DOE grant DE-SC0014579
11:00AM E34.00012 Formation and diffusion of metal impurities in perovskite solar cell ma-
terials CH3NH3PbI3: implications on the choice of the electrode and the solar cell degradation1
, WENMEI MING, MAO-HUA DU, Oak Ridge National Laboratory Hybrid organic-inorganic lead halide perovskite CH3NH3PbI3 has emerged as a high
efficiency solar absorber material. However, there are rising concerns on the chemical and electrical instabilities of CH3NH3PbI3 and the resulting device
degradation. Recently, it was shown both experimentally and theoretically that Au ions can diffuse into the perovskite layer from the electrode causing device
degradation even if there is a hole transport layer that separates the two. It is therefore important to understand the effects of the metal electrode on the
performance and the stability of the CH3NH3PbI3 solar cell. Although many metal electrodes (e.g., Au, Ag, Cu, Al) have been studied experimentally, the nature
of their interaction with CH3NH3PbI3 remains controversial. Here, we report first-principles calculations of a wide range of metal impurities in CH3NH3PbI3.
The metal impurities were chosen based on whether their bulk forms have acceptable resistivities and work functions to be used as electrodes in CH3NH3PbI3
solar cells. The goal is to understand the stability and diffusivity of various metal impurities and their effects on carrier transport in CH3NH3PbI3. The
implications of our results on the choice of electrodes in CH3NH3PbI3 solar cells are discussed.
1 This work was supported by the Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Session E35 DCMP DMP: Experiments and Results at High Pressure, Static and Dynamic 298
- Maddury Somayazulu, Geophysical Laboratory
8:00AM E35.00001 Synthesis of a new vdW compound (Xe)(Cl2 ) and ionic XeCl2 under
pressure1 , MADDURY SOMAYAZULU, CHANGYONG PARK, YUE MENG, STEPHEN GRAMSCH, Carnegie Institution of Washington, RUSSELL
HEMLEY, George Washington University A number of xenon compounds have been synthesized at high pressure-high temperature conditions recently. Most
of them have been shown to be molecular, van der Waals compounds. Recently, it has been shown that in the case of Xe-O system, pressure induces changes
in the xenon valence state thereby confirming the hypothesis that pressur induces hyper-valency in xenon compounds. Indeed, this causes XeF2 to transition
to XeF4 , XeF6 and ultimately to XeF8 . In the Xe-Cl2 system, we observe the formation of a vdW compound that can be transformed to a non-molecular
compound at higher pressures and under laser heating. Using a combination of XANES and XRD at 16-BM-D of HPCAT, we have experimental evidence of
valence changes that manifest in huge Raman intensities in the vdW compound.
1 This work was supported by CDAC (DE-NA-00006). HPCAT is supported by DOE-NNSA, DOE-BES and NSF
8:12AM E35.00002 High Pressure Low Temperature X-Ray Diffraction Studies of UO2 and
UN single crystals.1 , DANIEL ANTONIO, Idaho National Laboratory, DANIEL MAST, BARBARA LAVINA, University of Nevada, Las Vegas,
KRZYSZTOF GOFRYK, Idaho National Laboratory Uranium dioxide is the most commonly used nuclear fuel material in commercial reactors, while uranium
nitride also has many thermal and physical properties that make it attractive for potential use in reactors. Both have a cubic fcc lattice structure at ambient
conditions and transition to antiferromagnetic order at low temperature. UO2 is a Mott insulator that orders in a complex non-collinear 3k magnetic structure
at about 30 K, while UN has appreciable conductivity and orders in a simpler 1k magnetic structure below 52 K. Both compounds are characterized by strong
magneto-structural interactions, understanding of which is vital for modeling their thermo-physical properties. While UO2 and UN have been extensively studied
at and above room temperature, little work has been done to directly study the structure of these materials at low temperatures where magnetic interactions are
dominant. In the course of our systematic studies on magneto vibrational behavior of UO2 and UN, here we present our recent results of high pressure X-Ray
Diffraction (up to 35 GPa) measured below the Neel temperature using synchrotron radiation.
1 Work supported by the Department of Energy, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division.
8:24AM E35.00003 High Pressure-High Temperature Phase Diagram of Beryllium , STACI BROWN,
ZSOLT JENEI, HYUNCAE CYNN, WILLIAM EVANS, MAGNUS LIPP, JEFFEREY MONTGOMERY, BRUCE BAER, Lawrence Livermore National Laboratory
A detailed understanding of the phase diagram of beryllium impacts fundamental science and technological applications. Despite a simple atomic structure,
theoretical modeling of the phase diagram of beryllium has been extremely challenging and remains an area of active investigation [Benedict, ,PRB 09 and
Guo, Comp Mat Sci 14]. Beryllium is important to a range of applications, including structural members, x-ray windows, and nuclear reactors and ICF targets.
Extension of the experimental understanding of beryllium will serve to inform and advance theoretical efforts and technological applications. To address these
needs, we have extended our previous work [Evans, PRB 05], and performed x-ray diffraction studies of high temperature beryllium. We will describe our
measurements of the crystal structure, lattice constants, and phase properties of beryllium at high pressures and temperatures. We will discuss insights into this
simple yet challenging system.
8:36AM E35.00004 Transition Metals under Extreme Conditions Studied using Chemical Va-
por Deposited Nanocrystalline Diamond Micro-Anvils1 , YOGESH VOHRA, SAMUEL MOORE, GEORGIY TSOI, GOPI
SAMUDRALA, University of Alabama at Birmingham The use of nanocrystalline diamond (NCD) micro balls in diamond anvil cells have generated static
pressures close to 1000 GPa (1 TPa) in a two-stage compression. An inherent difficulty with this technique is the precise alignment and placement of these
NCD micro balls in a sample assembly in diamond anvil cell devices. We have developed a novel technique where these NCD structures are directly grown on an
existing diamond anvil with the precision delivered by the projection lithography. The NCD diamond micro-anvil is grown using a microwave plasma chemical
vapor deposition on areas defined by a tungsten mask utilizing mask-less lithography. The NCD structures were grown on a diamond anvil and tested in a
two-stage compression in a diamond anvil cell and the pressures were determined using x-ray diffraction at HPCAT beamline 16-ID-B, Advance Photon Source.
In a series of experiments, transition metals Tungsten (W) was compressed to 264 GPa, Rhenium (Re) was compressed to 500 GPa, and Osmium (Os) was
compressed to 253 GPa. X-ray transmission scans and pressure profile measurements indicate that the NCD anvil can support large pressure gradients and retain
their structural integrity to extreme conditions. A further optimization of NCD geometry and diamond grain size can lead to even higher pressures in diamond
anvil cell devices.
1 National Science Foundation under Grant No. DMR-1608682
8:48AM E35.00005 White-Beam X-ray Diffraction and Radiography Studies on High-Boron

Containing Borosilicate Glass at High Pressures1 , KATHRYN HAM, YOGESH VOHRA, University of Alabama at Birmingham,
YOSHIO KONO, Carnegie Institution of Washington, ANDREW WERESZCZAK, University of Tennessee- Knoxville, PARIMAL PATEL, U.S. Army Research
Laboratory Multi-angle energy-dispersive x-ray diffraction studies and white-beam x-ray radiography were conducted with a cylindrically shaped (1 mm
diameter and 0.7 mm high) high-boron content borosilicate glass sample (17.6% B2O3) to a pressure of 13.7 GPa using a Paris-Edinburgh (PE) press at
Beamline 16-BM-B, HPCAT of the Advanced Photon Source. The measured structure factor S(q) to large q = 19 A1 , is used to determine information
about the internuclear bond distances between various species of atoms within the glass sample. Sample pressure was determined with gold as a pressure
standard. The sample height as measured by radiography showed an overall uniaxial compression of 22.5 % at 13.7 GPa with 10.6% permanent compaction
after decompression to ambient conditions. The reduced pair distribution function G(r) was extracted and Si-O, O-O, and Si-Si bond distances were measured
as a function of pressure. Raman spectroscopy of pressure recovered sample as compared to starting material showed blue-shift and changes in intensity and
widths of Raman bands associated with silicate and B3O6 boroxol rings.
1 US Army Research Office under Grant No. W911NF-15-1-0614
9:00AM E35.00006 High Pressure Crystal Structure Refinements and Equation of State of
Rare Earth Metal Ytterbium to 226 GPa.1 , CHRISTOPHER PERREAULT, GEORGIY TSOI, University of Alabama at Birmingham,
KEVIN HOPE, University of Montevallo, YOGESH VOHRA, University of Alabama at Birmingham The divalent rare earth metal Ytterbium (Yb) has been
studied to a pressure of 226 GPa in a diamond anvil cell utilizing copper as a x-ray pressure standard. High quality image plate x-ray diffraction data was collected
at high pressures using HPCAT beamline 16-ID-B at the Advance Photon Source. The crystal structure parameters were determined from the measured x-ray
diffraction intensities using the GSAS structural refinement. Yb undergoes a series of transitions from the ambient pressure face centered cubic (fcc) to body
centered cubic (bcc) to hexagonal close packed (hcp) to a reentrant fcc phase below 100 GPa. The hexagonal phase with 3 atoms/cell (hP3) is found to be
stable between 100 GPa and 200 GPa. We found evidence for yet another structural phase transition at 200 GPa in Yb. The crystal structure parameters for
hP3 and the new phase will be presented to 226 GPa. The measured equation of state shows that the rare earth metal Yb is compressed to 25 % of it ambient
pressure volume at 226 GPa with implications for its electronic structure under extreme conditions.
1 Department of Energy-National Nuclear Security Administration under Award Number DE-NA0002928.
9:12AM E35.00007 High Pressure and Temperature Effects in Polymers , DAVID BUCKNALL, VALERIA
ARRIGHI, KIM JOHNSTON, IAIN CONDIE, Heriot-Watt Univ Elastomers are widely exploited as the basis for seals in gas and fluid pipelines. The underlying
behaviour of these elastomer at the high pressure, elevated temperatures they experience in operation is poorly understood. Consequently, the duty cycle of
these materials is often deliberately limited to a few hours, and in order to prevent failure, production is stopped in order to change the seals in critical joints.
The result is significant time lost due to bringing down production to change the seals as well as knock on financial costs. In order to address the fundamental
nature of the elastomers at their intended operating conditions, we are studying the gas permeation behaviour of hydrogenated natural butyl rubber (HNBR)
and fluorinated elastomers (FKM) at a high pressure and elevated temperature. We have developed a pressure system that permits gas permeation studies at
gas pressures of up to 5000 psi and operating temperatures up to 150 C. In this paper, we will discuss the nature of the permeation behaviour at these extreme
operating conditions, and how this relates to the changes in the polymer structure. We will also discuss the use of graphene-polymer thin layer coatings to
modify the gas permeation behaviour of the elastomers.
9:24AM E35.00008 Effect of compression rate on ice VI crystal growth using dDAC1 , YUN-HEE
LEE, YONG-JAE KIM, SOOHEYONG LEE, YONG CHAN CHO, GEUN WOO LEE, Korea Research Inst of Standards and Science (KRISS), FRONTIER IN
EXTREME PHYSICS TEAM It is well known that static and dynamic pressure give different results in many aspects. Understanding of crystal growth under
such different pressure condition is one of the crucial issues for the formation of materials in the earth and planets. To figure out the crystal growth under
the different pressure condition, we should control compression rate from static to dynamic pressurization. Here, we use a dynamic diamond anvil cell (dDAC)
technique to study the effect of compression rate of ice VI crystal growth. Using dDAC with high speed camera, we monitored growth of a single crystal ice VI.
A rounded ice crystal with rough surface was selected in the phase boundary of water and ice VI and then, its repetitive growth and melting has been carried
out by dynamic operation of the pressure cell. The roughened crystal showed interesting growth transition with compression rate from three dimensional to
two dimensional growth as well as faceting process. We will discuss possible mechanism of the growth change by compression rate with diffusion mechanism of
water.
1 This
research was supported by the Converging Research Center Program through the Ministry of Science, ICT and Future Planning, Korea (NRF-
2014M1A7A1A01030128)
9:36AM E35.00009 Probing Dynamics in Granular Media of Contrasting Geometries via X-
Ray Phase Contrast Imaging and PDV , RYAN CRUM, Lawrence Livermore Natl Lab, DARREN PAGAN, Cornell High Energy
Synchrotron Source, JON LIND, MICHAEL HOMEL, RYAN HURLEY, ERIC HERBOLD, MINTA AKIN, Lawrence Livermore Natl Lab Granular systems
are ubiquitous in our everyday world and play a central role in many dynamic scientific problems including mine blasting, projectile penetration, astrophysical
collisions, explosions, and dynamic compaction. An understanding of granular medias behavior under various loading conditions is an ongoing scientific grand
challenge. This is partly due to the intricate interplay between material properties, loading conditions, grain geometry, and grain connectivity. Previous dynamic
studies in granular media predominantly utilize the macro-scale analyses VISAR or PDV, diagnostics that are not sensitive to the many degrees of freedom and
their interactions, focusing instead on their aggregate effect. Results of a macro-scale analysis leave the principal interactions of these degrees of freedom too
entangled to elucidate. To isolate the significance of grain geometry, this study probes various geometries of granular media subjected to gas gun generated waves
via in-situ X-ray analysis. Analyses include evaluating displacement fields, grain fracture, inter- and intra-granular densification, and wave front motion. Phase
Contrast Imaging (PCI) and PDV analyses feed directly into our concurrent meso-scale granular media modeling efforts to enhance our predictive capabilities.
9:48AM E35.00010 Real-time Mesoscale Visualization of Dynamic Damage and Reaction in

Energetic Materials under Impact1 , WAYNE CHEN, MICHAEL HARR, NICHOLAS KERSCHEN, JESUS MARIS, ZHERUI GUO,
NIRANJAN PARAB, Purdue University, TAO SUN, KAMEL FEZZAA, Argonne National Laboratory, STEVEN SON, Purdue University Energetic materials
may be subjected to impact and vibration loading. Under these dynamic loadings, local stress or strain concentrations may lead to the formation of hot spots
and unintended reaction. To visualize the dynamic damage and reaction processes in polymer bonded energetic crystals under dynamic compressive loading, a
high speed X-ray phase contrast imaging setup was synchronized with a Kolsky bar and a light gas gun. Controlled compressive loading was applied on PBX
specimens with a single or multiple energetic crystal particles and impact-induced damage and reaction processes were captured using the high speed X-ray
imaging setup. Impact velocities were systematically varied to explore the critical conditions for reaction. At lower loading rates, ultrasonic exercitations were
also applied to progressively damage the crystals, eventually leading to reaction.
1 AFOSR, ONR
10:00AM E35.00011 Shock Compression Spectroscopy of Quantum Dots1 , JAMES CHRISTENSEN,

ALEXANDR BANISHEV, DANA DLOTT, University of Illinois at Urbana-Champaign We have investigated CdSe quantum dots (QDs) as photolumi-
nescent probes of shocked solids. They could be especially useful for composite materials, where the individual components could be tagged with different color
QDs. The QDs are tiny (4 nm) spherical emitters, pumped by a continuous laser during shock or diamond anvil experiments up to 12 GPa. In the diamond
anvil the QDs are hydrostatically compressed and the emission blueshifts with increasing pressure. By contrast, in shock experiments the QDs are embedded in
a hard glass or a soft polymer matrix and subjected to uniaxial compression, which should mechanically deform them, and the emission redshifts with increasing
pressure. We did hundreds of shock experiments with laser-driven flyer plates, measuring time-resolved intensities, spectral shifts and spectral widths with 1 ns
time resolution. We also measured the time-dependent strain of the matrix using a fast optomechanical probe. We showed that the QD redshift can measure
the strain in the glass or polymer with 1 ns time resolution. In the hard glass above 4 GPa the QDs behave oddly. When the shock arrives, the QDs redshift
as the strain increases, but after about 20 ns, the redshift disappears for about 20 ns and then reappears. We think this redshift blinking behavior is related to
the shear transients in the matrix, which suggests we might be able to use QDs to measure uniaxial strain and shear.
1 This material is based on work supported by the Defense Threat Reduction Agency under grant HDTRA1-12-1-0011.
10:12AM E35.00012 Low-Velocity Impact Characteristics of Iron and Steel1 , SARAH THOMAS, ROBERT
HIXSON, LYNN VEESER, CAMERON HAWKINS, National Security Technologies, LLC. Steel samples have been subjected to low-velocity symmetrical
impact on the order of 200360 m/s in order to determine both their spall characteristics and the alpha-phase Hugoniot. In addition, older data, some of which
is for pure iron, have been mined for this information. We present spall strength and tensile strain rate of our data, as well as other data. We have also studied
the Hugoniot for the alpha phase of recently and previously obtained data, and compare them with prior reports of the alpha-phase Hugoniot. A comparison of
the Hugoniot elastic limit (HEL) for iron and a number of different types of steel, including 1018, HY100, and A36, is presented.
1 This work was done by National Security Technologies, LLC, under Contract No. DE-AC52-06NA25946 with the U.S. Department of Energy.

Session E36 GIMS: Advances in Scanned Probe Microscopy I 299 - Daniel Walkup, NIST
8:00AM E36.00001 Scanning superconducting quantum interference device measurements of

variations in superconducting transition temperature of two-dimensionally doped SrTiO3 1 , HILARY
NOAD, Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 Mapping the
spatial variation of the transition temperature, Tc , in unconventional superconducting materials can yield valuable insight into the nature of the superconducting
state. In particular, many such materials have structural instabilities or transitions in their phase diagrams, and their superconducting state may therefore
be particularly sensitive to local variations in the lattice. Such perturbations may manifest as local variations in Tc . I will discuss a recent application of
scanning superconducting quantum interference device (SQUID) susceptometry to the study of superconductivity. By mapping the diamagnetic susceptibility
of a superconductor as a function of temperature, we can observe the spatial distribution of Tc on micron lengthscales. In two-dimensionally doped strontium
titanate, we found that Tc varies by > 10% in a pattern set by twin structure. By comparing the magnitude of the variation in Tc to quantities that could
be tuned by the twinning, we inferred that Tc was tuned by local variation in the dielectric constant. This new imaging modality, when combined with a
controlled, symmetry-breaking field such as strain, will help us to study the interplay between structural inhomogeneity and the superconducting state, while
recent improvements in the fabrication of our SQUID susceptometers will allow us to push the spatial resolution of such measurements to lengthscales below a
micron in certain cases.
1 Thiswork was supported by the Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under
Contract DE-AC02-76SF00515.
8:36AM E36.00002 Measuring exchange interactions between atomic spins using electron spin
resonance STM , KAI YANG, WILLIAM PAUL, IBM Almaden Research Center, FABIAN NATTERER, EPFL, Switzerland, TAEYOUNG CHOI, IBM
Almaden Research Center, ANDREAS HEINRICH, Ewha Womans University, South Korea, CHRISTOPHER LUTZ, IBM Almaden Research Center Exchange
interactions between neighboring atoms give rise to magnetic order in magnetic materials. As the size of the electronic device is miniaturized toward the limit
of single atoms, magnetic nanostructures such as coupled atomic dimers and clusters are explored more as prototypes for possible data storage, spintronics as
well as quantum computing applications. Characterizing inter-atom exchange interactions calls for increasing spatial resolution and higher energy sensitivity to
better understand this fundamental interaction. Here, using spin-polarized scanning tunneling microscopy (STM), we studied a magnetically coupled atomic
dimer consisting of two 3d transition metal atoms, with one adsorbed on an insulating layer (MgO) and the other attached to the STM tip. We demonstrate
the ability to measure the short-range exchange interaction between the two atomic spins with orders-of-magnitude variation ranging from milli-eV all the way
to micro-eV. This is realized by the successful combination of inelastic electron tunneling spectroscopy (IETS) and electron spin resonance (ESR) techniques in
STM implemented at different energy scales. We unambiguously confirm the exponential decay behavior of the direct exchange interaction.
8:48AM E36.00003 A kilobyte rewritable atomic memory , FLORIS KALFF, MARNIX REBERGEN, NORA FAHREN-
FORT, JAN GIROVSKY, RANKO TOSKOVIC, Delft Univ of Tech, JOSE LADO, JOAQUN FERNNDEZ-ROSSIER, International Iberian Nanotechnology
Laboratory, Portugal, SANDER OTTE, Delft Univ of Tech The ability to manipulate individual atoms by means of scanning tunneling microscopy (STM)
opens op opportunities for storage of digital data on the atomic scale. Recent achievements in this direction include data storage based on bits encoded in the
charge state (1), the magnetic state (2), or the local presence (3) of single atoms or atomic assemblies. However, a key challenge at this stage is the extension of
such technologies into large-scale rewritable bit arrays. We demonstrate a digital atomic-scale memory of up to 1 kilobyte (8000 bits) using an array of individual
surface vacancies in a chlorine terminated Cu(100) surface (4). The chlorine vacancies are found to be stable at temperatures up to 77 K. The memory, crafted
using scanning tunneling microscopy at low temperature, can be read and re-written automatically by means of atomic-scale markers, and offers an areal density
of 502 Terabits per square inch, outperforming state-of-the-art hard disk drives by three orders of magnitude. 1. J. Repp et al., Science 305, 4935 (2004) 2. S.
Loth et al., Science 335, 1969 (2012) 3. R. Bennewitz et al., Nanotechnology 13, 499 (2002) 4. F. E. Kalff et al., Nature Nanotechnology 11, 9269 (2016)
9:00AM E36.00004 Active current-noise cancellation for Scanning Tunneling Microscopy1 ,

LAVISH PABBI, CONNER SHOOP, RIJU BANERJEE, BILL DUSCH, E.W. HUDSON, The Pennsylvania State University The high sensitivity of the
scanning tunneling microscope (STM) poses a barrier to its use in a noisy environment. Vibrational noise, whether structural or acoustic in source, manifests
as relative motion between the probe tip and the sample, then appearing in the Z feedback that tries to cancel it. Here we describe an active noise cancellation
process that nullifies this motion by adding a drive signal into the existing Z feedback loop. The drive is digitally calculated by actively monitoring vibrations
measured by an accelerometer placed in-situ close to the STM head. By transferring the vibration cancellation effort to this drive signal, vibration-created
noise in the Z-feedback (during topography) or current (during spectroscopy) is significantly reduced. This inexpensive and easy solution, requiring no major
instrumental modifications, is ideal for those looking to place their STM in a noisier environment, for example in the presence of active refrigeration systems
(e.g. pulse tube cryocoolers) or coupled to high-vibration instrumentation.
1 This material is based upon work supported by the National Science Foundation under Grant No. 1229138
9:12AM E36.00005 An On/Off Berry Phase Switch in Circular Graphene Resonators , FERESHTE
GHAHARI, Center for Nanoscale Science and Technology NIST; Maryland NanoCenter UMD Berry phase is an example of anholonomy, where the phase of
a quantum state may not return to its original value after its parameters cycle around a closed path; instead the quantum systems wavefunction may acquire
a real measurable phase difference, referred to as a Berry phase. Berry phase is connected with the geometry of the quantum system, providing a measurable
signature of system topology. In this talk, I will present the spectroscopic measurements of the quasi-bound resonances, originating from Klein scattering, in
circular graphene resonators comprised of p n junction rings in the presence of a perpendicular magnetic field. Our results show the sudden appearance of
new resonances which is manifested by a giant energy splitting of time-reversed angular momentum states, orders of magnitude larger than orbital and Zeeman
shifts, when a small critical magnetic field is reached. This behavior results from turning on a -Berry phase associated with the topological singularities at
the Dirac points in graphene. The electronic states can be switched on and off with small magnetic field changes on the order of 5 mT, producing strong
modulation of quantum state energies. The ability to modulate a Berry phase in graphene resonators with energy scales in the meV range may prove useful for
electro-optical applications operating at THz frequencies
9:48AM E36.00006 Visualizing the condensation of graphene whispering gallery modes into
Landau levels in real-space , CHRISTOPHER GUTIERREZ, DANIEL WALKUP, FERESHTE GHAHARI, Center for Nanoscale Science and
Technology, NIST / Maryland NanoCenter, University of Maryland, College Park, KENJI WATANABE, TAKASHI TANIGUCHI, National Institute for Materials
Science, NIKOLAI B. ZHITENEV, JOSEPH A. STROSCIO, Center for Nanoscale Science and Technology, NIST Recent methods for the creation of circular
pn junctions in graphene have opened the door to investigating the effects of spatial confinement on Dirac fermions, such as the formation of whispering gallery
modes (WGMs). These quasi-bound modes can be confined even further into highly-degenerate Landau levels by the application of a perpendicular magnetic
field. Here we use scanning tunneling microscopy and spectroscopy (STM/STS) to investigate the effects of increasing magnetic field on the graphene WGMs in
graphene/boron nitride heterostructures. Using detailed differential conductance (dI/dV) mapping we directly visualize the condensation of the distinct WGMs
into degenerate Landau levels. We further show that residual disorder allows for the imaging of cyclotron orbits and circular edge modes.
10:00AM E36.00007 Detection of overtone vibrations in single molecules by the scanning

tunneling microscope , GREGORY CZAP, PETER WAGNER, ZHUMIN HAN, JIANG YAO, WILSON HO, UC Irvine Inelastic electron tunneling
spectroscopy (IETS) with the scanning tunneling microscope (STM) is a powerful tool for studying molecules on surfaces. Vibrational overtone excitations
are thought to be extremely weak or not detectable by this technique, although recent theoretical work has challenged these assumptions. Here we show
that overtone excitations of single molecules on a metal surface can be detected and explore the variation in the overtone signal among different adsorption
geometries. These results extend the capabilities of STM-IETS to the detection of new vibrational transitions, with the potential to yield novel information
about the degree of anharmonicity of single-molecule binding potentials.
10:12AM E36.00008 Probing Intermolecular Coupled Vibrations by STM Inelastic Electron

Tunneling Spectroscopy. , ZHUMIN HAN, GREGORY CZAP, CHEN XU, CHI-LUN CHIANG, DINGWANG YUAN, RUQIAN WU, WILSON
HO, University of California, Irvine Intermolecular interactions can induce energy shifts and coupling of molecular vibrations. However, the detection of
intermolecular coupled vibrations has not been reported at the single molecule level. Here we show the detection and identification of an intermolecular coupled
vibration between two molecules, one on the substrate and the other one on the tip within the gap of a sub-Kelvin scanning tunneling microscope, by inelastic
electron tunneling spectroscopy (IETS) and density functional calculations. Furthermore, the anisotropy of the molecular adsorption potential on the substrate
is revealed by imaging the IETS intensity of the coupled vibration.
10:36AM E36.00010 A new way to make diamond tip hosting an atomic sized defect1 , TONY
ZHOU, Harvard University, RAINER STOHR, University of Stuttgart, YULIYA DOVZHENKO, FRANCESCO CASOLA, AMIR YACOBY, Harvard University
The nitrogen-vacancy (NV) center in diamond has been fascinating people with its unique role in quantum information and magnetometry. NV magnetometry
was used to investigate many fundamental physics studies and develop a number of industrial applications. One of the powerful aspects of NV magnetometry
is the ability to scan in space to perform spatial magnetic field sensing with nano-meter resolution. As a new emerging scanning probe technique, it faces a
huge challenge to be widely adopted due to its complexity in fabrication. Here, we report a new simple way of creating diamond tips with tools found in basic
clean room facilities and mount the tips onto an experimental apparatus with common lab bench tools. Finally, scanning NV magnetometry was performed to
demonstrate its application.
1 This work is supported by the QuASAR project and the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4531.
10:48AM E36.00011 A Field Emission Based Electromechanical System for Tunable, High-
Resolution Position Sensing , RUDOLPH RESCH, BENJAMIN ALEMAN, University of Oregon Scanning Probe Microscopy (SPM)
techniques like Atomic Force Microscopy and Scanning Tunneling Microscopy opened the doors to direct investigations of the nanoscale world. Pre-dating these
technologies, however, was an instrument known as the topografiner, capable of imaging surface topography with nanometer scale vertical resolution. The
topografiner utilized a field emission current originating from a sharp metal tip, and so possessed a distinct advantage over conventional SPM by not requiring
contact with the sample (operating 20 nm from the surface). In the end, the DC field emission techniques used in operation and the tip-geometry hindered
the potential of the technique to reach atomic-scale resolution. By using a high-aspect-ratio multi-walled carbon nanotube as a field emitter, we achieve vertical
displacement sensing with sub-atomic resolution. In our approach, we employ an AC electromechanical coupling technique and demonstrate a position sensitivity
of = 5 pm/ Hz while the emitter is located 500 nm from the surface. The sensitivity of our system has a strong dependence on both the vertical position
and the oscillation amplitude of the mechanical resonator, and we discuss how our sensitivity may approach the femtometer regime.

Session E37a DMP DCMP: Complex Oxide Interfaces and Heterostructures- Stannates, Su-
perconductivity 383 - David Singh, University of Missouri
8:00AM E37a.00001 Mobility-Electron Density Relation Probed via controlled Oxygen Va-
cancy Doping in Epitaxial BaSnO3 , KOUSTAV GANGULY, ABHINAV PRAKASH, TIANQI WANG, BHARAT JALAN, CHRIS
LEIGHTON, University of Minnesota The recently discovered high 300 K mobility in wide band gap semiconducting BaSnO3 is of exceptional interest
for perovskite oxide heterostructures. Critical issues in epitaxial films include determination of the optimal dopant, and understanding the mobility-electron
density (-n) relation. These are addressed here through a transport study of BaSnO3 films with oxygen vacancy doping controlled via reduction temperature.
Single-phase, close-to-stoichiometric, smooth, epitaxial films were grown via high pressure oxygen sputter deposition. n at 300 K can be tuned from 5 1019
cm3 to as low as 2 1017 cm3 , which drives a weak- to strong-localization transition accompanied by a 104 -fold increase in resistivity. This reveals
n0.65 over the entire n range probed, important for understanding mobility-limiting scattering mechanisms. La-doping has also been explored with this growth
method; results at high electron density will be discussed, with a view to mobility optimization. Work supported by the NSF MRSEC under DMR-1420013.
8:12AM E37a.00002 Carrier Density Modulation over an Exceptional Voltage Window in

BaSnO3 Films via Ion Gel Gating1 , HELIN WANG, JEFF WALTER, KOUSTAV GANGULY, ABHINAV PRAKASH, BHARAT JALAN,
CHRIS LEIGHTON, University of Minnesota BaSnO3 has drawn interest recently due to its outstanding room temperature mobility and potential appli-
cations in oxide transistors, transparent conductors, etc. Here we report effective control of the electronic transport properties of sputtered oxygen-vacancy-
doped BaSnO3 (BaSnO3 ) films via ion gel gating in electric double layer transistor structures. The electron densities of the starting films is tuned by thickness,
from 4 1019 cm3 at 13 nm to much lower densities at lower thickness. The response to gate voltage is found to be notably robust, with largely reversible
response (even in vacuum) over an exceptionally wide window from -4 to +4 V, even at 300 K. The data support predominantly electrostatic response, unlike
many other oxides, which we ascribe to Sn redox stability. In this manner the sheet resistance of 13-nm-thick BaSnO3 films can be modulated by a factor of
50 at 300 K, increasing to almost 103 at low temperatures. Similar measurements at lower thickness/electron density will also be discussed.
1 Work supported by the NSF MRSEC under DMR-1420013
8:24AM E37a.00003 Structural characterization of LaInO3 /BaSnO3 interface via synchrotron

scattering , CLAUDIA LAU, Yale University, YOUJUNG KIM, KOOKRIN CHAR, Seoul National University, CHARLES AHN, FRED WALKER, Yale
University The alkaline earth stannate BaSnO3 has one of the highest measured room-temperature mobilities of the conducting perovskite oxides. FETs
based on BaSnO3 display a large on/off ratio, Ion /Ioff =107 , and high field effect mobility, =90 cm2 /Vs. [1] It has been suggested that in these polar devices,
which use a LaInO3 dielectric, the polar discontinuity between the polar LaInO3 dielectric and the nonpolar Ba0.93 La0.07 SnO3 channel leads to an electronic
reconstruction. LaInO3 remotely dopes Ba0.93 La0.07 SnO3 with electrons, creating the high observed mobility. Using synchrotron radiation, we measure crystal
truncation rods (CTRs) of thin film LIO/BSO/STO grown by pulsed-laser deposition. Fitting these CTRs, we determine a layer-resolved atomic structure for
the LIO/BSO interface. We observe octahedral rotations and polarization in the LIO layer for films as thin as 6 unit-cells, similar to the rotations observed in
bulk LIO. We discuss how these rotations may be coupled to the polarization near the interface. [1] Kim et al. APL Mater. 3, 036101 (2015)
8:36AM E37a.00004 Structure, Defects and Electronic Transport in High-Mobility BaSnO3

Films and Heterostructures1 , BHARAT JALAN, University of Minnesota Wide bandgap perovskite oxides with high room-temperature
conductivities that are structurally compatible with other perovskite materials are of significant current interest as transparent conductors and as active
components in high performance power electronics. Such materials must also possess high room-temperature mobility to minimize power consumption and
to enable high frequency applications. In this talk, I will focus on the detailed electronic transport study of La-doped BaSnO3 films and heterostructures
grown using the hybrid molecular beam epitaxy technique. We will discuss the mobility-limiting scattering mechanisms by calculating temperature-dependent
mobility, and Seebeck coefficient using the Boltzmann transport framework and ab initio calculations. Finally, we will provide pathways to realize high mobility
two-dimensional electron gases in BaSnO3 via bandgap engineering approaches.
1 Supported by the NSF and AFOSR YIP

9:12AM E37a.00005 High Mobility and Scattering Mechanisms in La-doped BaSnO3 Films
Grown by a Radical-based Oxide MBE Approach1 , ABHINAV PRAKASH, PENG XU, University of Minnesota - Twin Cities,
Minneapolis, ALIREZA FAGHANINIA, Washington University, SUDHANSHU SHUKLA, Nanyang Technological University, JOEL AGER, Lawrence Berkeley
National Laboratory, CYNTHIA LO, Washington University, BHARAT JALAN, University of Minnesota - Twin Cities Using experiment and transport
modeling, we will present on the detailed electronic transport study of La-doped BaSnO3 films grown via a radical-based oxide MBE approach. Using a chemical
precursor of tin, effusion cell for Ba and rf plasma for oxygen, we will first present the discovery of an MBE growth window, in which cation stoichiometry
of BaSnO3 films was maintained as 1:1 for a range of Ba/Sn flux ratios. Temperature dependent electronic transport measurements were then performed to
investigate the effect of La doping on mobility () and carrier concentrations (n) in stoichiometric BaSnO3 films grown on SrTiO3 (001) substrates. We will
discuss the role of charged dislocations, non-stoichiometry and dopant density on the electronic transport properties. Using ab initio calculation and Boltzmann
transport equations, temperature-dependent mobility and Seebeck coefficient are calculated and will be presented to elucidate different mobility-limiting scattering
mechanisms as a function of n and temperature.
1 This work is supported primarily by NSF (DMR-1410888)
9:24AM E37a.00006 Non-stoichiometry, Compensation and Disorder in Hybrid MBE-grown

Alkaline Earth Stannate1 , TIANQI WANG, ABHINAV PRAKASH, WILLIAM NUNN, GREG HAUGSTAD, BHARAT JALAN, Univ of Minn
- Minneapolis Alkaline earth stannate has recently been of significant interest for transparent conducting oxide and power electronic applications owing
to its wide band gap and high conductivity. In this talk, we will present a novel hybrid molecular beam epitaxy approach utilizing elemental solid source for
Ba and Sr, a chemical precursor source for Sn and a rf plasma source for oxygen, for the growth of BaSnO3 and SrSnO3 films on (001) SrTiO3 and (110)
GdScO3 substrates. High-resolution x-ray diffraction and reflection high-energy electron diffraction revealed single phase, epitaxial films and a layer-by-layer
growth mode, respectively. Films cation stoichiometry was determined using high energy Rutherford backscattering spectrometry. Using temperature dependent
electronic transport measurements of films with varying cation stoichiometry, we will discuss how cation stoichiometry, charge compensation and structural
disorder influence the metal-to-insulator transition, electron density, and mobility in La-doped BaSnO3 and SrSnO3 films.
1 worked supported by NSF
9:36AM E37a.00007 Electrical transport of La-doped SrTiO3 films on silicon , ERIC JIN, CHARLES AHN,
FREDERICK WALKER, Yale Univ The integration of complex oxides such as SrTiO3 (STO) onto silicon using molecular beam epitaxy (MBE) allows one
to combine the multifunctional properties of oxide heterostructures with traditional semiconductor platforms. It has been shown that STO can support high
2D carrier densities from either cation doping (i.e. Lax Sr1x TiO3 LSTO) or as a 2D electron gas at an interface. One current challenge is that the room
temperature mobility is low and limited by phonon scattering. One approach to improve the mobility of the STO/Si interface is to increase the conduction
band offset between the oxide and the silicon by changing the amount of oxygen at the oxide-semiconductor interface. We measure the electrical transport of
films grown on Si by MBE and show that as-grown films exhibit multiple channels of conduction from Hall measurements. We show that by increasing the
oxygen content in the film by growth in a plasma, we can increase the conduction band offset of STO/Si as measured by x-ray photoemission, and consequently
observe a limited increase in the density of electrons in the Si. While the achievable density is small, this approach demonstrates the tunability of band offsets
in oxide-semiconductor systems in order to control electron distribution and mobility for device applications.
9:48AM E37a.00008 What makes high-T c cuprate superconductors so special?1 , IVAN BOZOVIC,
Brookhaven National Laboratory and Applied Physics Department, Yale University We have measured the precise dependence of key normal- and
superconducting-state parameters on doping, temperature, and external fields in La2x Srx CuO4 (LSCO) films. This called for significant advances in both
synthesis and measurement techniques. Single-crystal and mutilayer films are synthesized and engineered using atomic-layer-by-layer molecular beam epitaxy.
The doping level is tuned in steps of 0.01%. The absolute value of the magnetic penetration depth ?is measured to the accuracy better than 1%. The study
took over a decade and encompassed thousands of cuprate samples. The large statistics reveals clear trends and intrinsic properties; this is essential when
dealing with complex materials. The findings bring in some great surprises. Even in extremely overdoped LSCO, both the superconducting and the normal
state are quite unusual, departing qualitatively from the standard BCS / Fermi Liquid paradigm.
References: Bozovic et al., Nature 536, 309 (2016); Wu et al., PNAS 113 (2016); Wu et al., Nature Mater. 12, 877 (2013); Bollinger et al., Nature
472, 458 (2011); Bilbro et al., Nature Phys. 7, 298 (2011); Morenzoni et al., Nature Comm. 2, 272 (2011); Gozar et al., Nature 455, 782 (2008).
1 Supportedby the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division, and by the Gordon and Betty Moore
Foundations EPiQS Initiative through Grant GBMF4410.
10:24AM E37a.00009 Superconductor to Non-Superconductor Transitions at Oxide Interface

Tuned by Electrostatic Dual Gates , ZHUOYU CHEN, HISASHI INOUE, HYEOK YOON, TYLER MERZ, DI LU, YANWU XIE, ADRIAN
SWARTZ, Stanford Univ., HONGTAO YUAN, YASUYUKI HIKITA, SLAC Nat. Acc. Lab., HAROLD HWANG, Stanford Univ. & SLAC Nat. Acc. Lab.,
HWANG TEAM The quantum phase transitions from superconductor to non-superconductor in two dimensions (2D) are determined by various factors
including carrier density, disorder, and dissipation coupling. By applying a dual gate technique on the LaAlO3 /SrTiO3 interface superconductor, we obtained the
degrees of freedom to tune these factors and induce different phase transitions electrostatically. Our device is formed by simultaneous gating from the top of the
epitaxially grown LaAlO3 and the back of the SrTiO3 (100) substrate. The structural asymmetry of the dual gate device and the large and nonlinear dielectric
constant of SrTiO3 enable independent and wide-range parameter tuning. We found, by top gating, a superconductor-metal transition can be achieved within
the highly conducting limit (kF l>>1, where kF is the Fermi wave vector and l is the electron mean free path). By back gating, a superconductor-insulator
transition can be observed with the collapse of kF l. Our results provide a comprehensive perspective for the quantum phase transitions for the oxide interface
systems.
10:36AM E37a.00010 Tunable Superconducting Order at the (111) LaAlO3 /SrTiO3 Interface1 ,
SAMUEL DAVIS, VENKAT CHANDRASEKHAR, Northwestern University, ZHEN HUANG, KUN HAN, ARIANDO ARIANDO2 , THIRUMALAI VENKATESAN,
National University of Singapre Interfacial superconductivity in (001) LaAlO3 /SrTiO3 (LAO/STO) heterostructures is well studied and is known to be tunable,
coexists with ferromagnetism, and exhibits a superconductor-to-insulator transition. On the other hand, the (111) orientation of LAO/STO has only been shown
relatively recently to play host to a 2DEG, and is particularly interesting due to its complex Fermi surface, and potential topological characteristics. We
have previously reported detailed transport studies on (111) LAO/STO devices, conducted at 4.4K, which are strikingly different from results in the (001)
heterostructures. In particular, these heterostructures exhibit strong anisotropy along two orthogonal, in plane crystal directions as a function of electrostatic
back-gate voltage.1 Here we report on the superconducting properties of PLD grown (111) LAO/STO heterostructures at mK temperatures. Specifically, we
measure the low frequency transport properties along both two orthogonal, in-plane, crystal directions in response to an applied electrostatic back gate potential
as well as post growth surface treatments. 1) S. Davis, V. Chandrasekhar, Z. Huang, K. Han, Ariando, T. Venkatesan, Arxiv, 2015 1603.04538.
1 DOE Grant DE-FG02-06ER46346

2 Professor Ariando has only a first name. Thus I have entered it twice
10:48AM E37a.00011 Phase Domain Structure of a Manganite1 , IAN ROBINSON, XIAOQIAN CHEN, YUE CAO,
Brookhaven National Lab, ROSS HARDER, Argonne National Lab X-ray Bragg Coherent Diffraction Imaging of nanocrystals of La0.5Ca0.5MnO4, carried
out at the 34-ID-C beamline of APS, at one of the bulk crystal Bragg peaks has revealed an interesting new structure. 3D series of diffraction patterns, obtained
while rocking the sample through a fraction of a degree, showed a strong speckle structure attributed to a domain structure rather than the simple fringed
flares expected from a facetted crystal. The 3D diffraction pattern was inverted to a complex image showing massive strain effects, containing a mosaic of
domains of regions with different phase of the complex density function, in the range <<, conveniently represented on a color wheel. These correspond
to rigid shifts of the crystal lattice of zero to one unit cell in magnitude This is a little like traditional picture of mosaic spread, except that the domains are
only shifted (translated) and not rotated. The behavior has not been noted before. We identify this preliminary result as a new form of crystal mosaic disorder.
Further investigation is planned to discover whether these phase domains are fundamental in nature or coupled to the crystal growth and subsequent treatment
to prepare nanomaterials.
1 Thework at Brookhaven was supported by the U.S. Department of Energy, Division of Materials Science, under Contract No. DE-AC02-98CH10886.
Use of the Advanced Photon Source was supported by the U.S. Department of Energy, under Contract DE-AC02-06CH11357

Session E37b DCMP GMAG: Exploring The Kondo Effect: Theory and Experiment 384 - Kefeng
Wang, University of Maryland
8:00AM E37b.00001 Magnetic Field Tuned Crossover from Kondo effect to Fermi Liquid like
Behavior in VTe2 single crystals1 , XIAXIN DING, Nanjing University, Los Alamos Natl Lab, JIE XING, Nanjing University, GANG LI, LUIS
BALICAS, NHMFL-FSU, HAI-HU WEN, Nanjing University The magnetotransport properties of VTe2 single crystals were investigated at low temperatures
in magnetic fields up to 35 T. It is found that the resistivity displays a logarithmic increase at low temperatures, which could be explained by the Kondo effect.
By analyzing the negative magnetoresistance at low temperatures, it is shown that the Kondo impurity may be given by the localized magnetic moment of extra
V ions. Further supporting evidence of the Kondo insulating behavior could be found in the temperature dependence of resistivity under an applied magnetic
field. Finally, we found a magnetic field tuned crossover from the Kondo singlet state to the Fermi liquid state under high magnetic fields.
1 NSF of China, DOE-BES
8:12AM E37b.00002 Two-Channel Kondo Physics due to As Vacancies in the Layered Com-
pound ZrAs1.58Se0.39 , STEFAN KIRCHNER, Zhejiang Univ, T CICHOREK, L BOCHENEK, Polish Academy of Science, M SCHMIDT, Max
Planck Institute for Chemical Physics of Solids, R NIEWA, University of Stuttgart, A CZULUCCKI, G AUFFERMANN, F STEGLICH, R KNIEP, Max Planck
Institute for Chemical Physics of Solids We address the origin of the magnetic-field independent |A| T 1/2 term observed in the low-temperature resistivity of
several As-based metallic systems of the PbFCl structure type. For the layered compound ZrAs1.58 Se0.39 , we show that vacancies in the square nets of As give
rise to the low-temperature transport anomaly over a wide temperature regime of almost two decades in temperature. This low-temperature behavior is in line
with the non-magnetic version of the two-channel Kondo effect, whose origin we ascribe to a dynamic Jahn-Teller effect operating at the vacancy-carrying As
layer with a C4 symmetry. The pair-breaking nature of the dynamical defects in the square nets of As explains the low superconducting transition temperature
Tc 0.14 K of ZrAs1.58 Se0.39 , as compared to the free-of-vacancies homologue ZrP1.54 S0.46 (Tc 3.7 K). Our findings should be relevant to a wide class of
metals with disordered pnictogen layers.
T. Cichorek et al, Phys.Rev. Lett. 117, 106601 (2016)
8:24AM E37b.00003 Two-impurity Kondo physics in a mesoscopic device , LUCAS PEETERS, Stanford
University, ANDREW MITCHELL, University College Dublin, VLADIMIR UMANSKY, Weizmann Institute of Science, DAVID GOLDHABER-GORDON, Stanford
University When two quantum impurities are coupled both to each other and to a many-body electron reservoir, the outcome of the competition between
inter-impurity (RKKY) and impurity-bath (Kondo) interactions can lead to a dramatic range of electronic behaviors. This two-impurity Kondo (2IK) problem
is the basic building block of the Kondo lattice which is suspected to underlie much of the interesting but complex phenomenology seen in the heavy-fermion
materials. We realize a mesoscopic model of this building block on a GaAs/AlGaAs heterostructure, allowing us to controllably vary the coupling between two
quantum dots and their many-body baths, and explore the resulting conductance signature.
8:36AM E37b.00004 The Effects of Kondo Physics on Surface State Mediated Exchange In-
teractions , ANDREW ALLERDT, ADRIAN FEIGUIN, Northeastern Univ We study the problem of two quantum spin-1/2 impurities on the (111)
surface of a metal which hosts a Shockley surface state. Using a three orbital model for the bulk, the band structure is fitted to that of copper. We use an exact
numerical method that combines a Lanczos transformation to map the band structure onto a one-dimensional chain, and the the density matrix renormalization
group (DMRG) to solve the equivalent many-body problem. We find a non-trivial competiton between Kondo screening and indirect exchange coupling between
the impurities, departing significantly from the standard 2D RKKY interaction. Effects of the bulk states are shown to play a crucial role by modifying the
modulation of the RKKY interaction and enhancing screening effects. For comparison, a study of the triangular lattice is also presented.
8:48AM E37b.00005 Kondo destruction and pairing enhancement in the single and two impu-
rity SU(2) symmetric Bose-Fermi Anderson model , ANG CAI, QIMIAO SI, Rice University Experiment on heavy fermion
superconductor CeRhIn5 provides evidence of an underlying Kondo destruction quantum critical point (QCP) near the superconducting regime. Motivated by
the experimental results, we studied the single impurity and two impurity SU(2) symmetric Bose-Fermi Anderson model with a vector bosonic bath, whose
spectral function vanishes as a power-law. Using a recently developed continuous time quantum Monte Carlo algorithm [PRB 87 125102], in the single impurity
problem we confirmed the epsilon expansion result [PRB 66 024426] of the existence of a critical phase and a Kondo destruction QCP. We further studied
the two impurity model, coupled via an antiferromagnetic RKKY interaction, and a bosonic bath to the difference of their spin, both in an SU(2) symmetric
way. We have identified the transition from the Kondo screened phase to an impurity singlet phase or a local moment phase. In both cases, the singlet pairing
susceptibility is enhanced on the verge of Kondo destruction. Together with related work on the two impurity Anderson model with Ising anisotropy [PRB 91
201109 (R), arXiv:1604.06449], our results suggest pairing enhancement being a robust feature of Kondo destruction QCP, and also help elucidating the role of
spin symmetry on the pairing tendency.
9:00AM E37b.00006 Universality and scaling in a charge two-channel Kondo device , LARS FRITZ,
Utrecht University, The Netherlands, ANDREW MITCHELL, University College Dublin, ERAN SELA, AVIAD LANDAU, Tel Aviv University, Israel We
study a charge two-channel Kondo model, demonstrating that recent experiments [Iftikhar et al., Nature 526, 233 (2015)] realize an essentially perfect quantum
simulation not just of its universal physics, but also nonuniversal effects away from the scaling limit. Numerical renormalization group calculations yield
conductance lineshapes encoding RG flow to the critical point. By mimicking the experimental protocol, the experimental curve is reproduced quantitatively,
although we show that far greater bandwidth/temperature separation is required to obtain the universal result. Fermi liquid instabilities are also studied: In
particular, our exact analytic results for non-linear conductance provide predictions away from thermal equilibrium, in the regime of existing experiments.
9:12AM E37b.00007 Resistivity crossover in the power-law Kondo systems , KAZUTO NODA, TOMONORI
SHIRAKAWA, RIKEN CEMS, SEIJI YUNOKI, RIKEN CEMS, RIKEN, RIKEN AICS We calculate temperature-dependent resistivity of Kondo systems with
divergent structure of the density of states around the Fermi energy, which is given by () ||p (0 < p < 1), via Wilsons numerical renormalization group
method. We clarify that these systems show specific resistivity crossover scaled with Kondo temperature TK . Characteristic power-law divergence of resistivity
in the Kondo region (T TK ) leads to a novel dependence of the resistivity minimum. We also elucidate that the spectral density at the ground state shows
peak structures around ' TK and a dip structure around the Fermi energy, whose structure reflects the resistivity crossover. Our findings might shed light
on Kondo effects on a graphene.
9:24AM E37b.00008 NRG study of field induced crossover from SU(4) to SU(2) Kondo state
in a carbon nanotube quantum dot , YOSHIMICHI TERATANI, AKIRA OGURI, Department of Physics, Osaka City University, RUI
SAKANO, The Institute for Solid State Physics, the University of Tokyo, MEYDI FERRIER, Laboratoire de Physique des Solides, CNRS, Universite Paris-Sud,
Universite Paris Saclay, TOKURO HATA, TOMONORI ARAKAWA, KENSUKE KOBAYASHI, Department of Physics, Osaka University We study Fermi-
liquid properties of carbon nanotube quantum dot in the Kondo regime, using numerical renormalization group(NRG) method with a multi-orbital Anderson
impurity model. Carbon nanotube quantum dot has orbital and spin degrees of freedom which give an variety to the Kondo effect. For instance, the SU(4)
Kondo effect which is caused by the combination of these degrees of freedom has been observed[1]. Recently, a new type of crossover from SU(4) to SU(2)
Kondo state evolving in magnetic field has been observed by transport measurements. This crossover can be explained by the fact that the two levels among
four still remain near the Fermi level due to a matching between the orbital and spin Zeeman splitting. We have examined the low-energy Fermi-liquid behavior,
which gradually varies as magnetic field increases[2]. The Fermi-liquid parameters such as renormalization factor continuously decrease from the SU(4) value
to the SU(2) value. These results indicate that the electron correlation is significantly enhanced as symmetry lowers to the SU(2). [1] M. Ferrier, T. Arakawa,
K. Kobayashi, et al, Nat. Phys. Lett. 12, 230 (2016). [2] Y. Teratani, M. Ferrier, et al, J. Phys. Soc. Jpn. 85, 094718 (2016)
9:36AM E37b.00009 Bell pair creation in current of Kondo-correlated dot1 , RUI SAKANO, Institute for
solid state physics, the university of Tokyo, AKIRA OGURI, YUNORI NISHIKAWA, Department of physics, Osaka city university, EISUKE ABE, Spintronics
research center, Keio university Recently, local-Fermi-liquid properties in non-linear currents and shot noises through the Kondo dot have been investigated
both theoretically and experimentally.2 We suggest a new entangled-electron-pair generator utilizing mechanism of quasiparticle-pair creation which has been
observed as enhancement of shot noise in the quantum dot. Using the renormalized perturbation theory for an orbital-degenerate impurity Anderson model
and the full counting statistics, we calculate the Clauser-Horne-Shimony-Holt type Bells correlator for currents 3 through correlated two different channels of a
Kondo correlated dot. It is shown that residual exchange-interactions of the local-Fermi-liquid create spin-entangled quasiparticle-pairs in nonlinear current and
this results in violation of the Bells inequality.
1 This work was partially supported by JSPS KAKENHI Grant Numbers JP26220711, JP26400319, JP15K05181 and JP16K17723.
2 RS et al., Phys. Rev. Lett. 108, 266401 (2012); M. Ferrier et al., Nat. Phys., Nature Physics 12, 230235 (2016).
3 N. M. Chtchelkatchev et al., Phys. Rev. B 66, 161320(R) (2002).
9:48AM E37b.00010 Multi-pole orders and destruction of Kondo effect: Implications for quan-
tum phase transitions in heavy-fermion systems , EMILIAN NICA, University of British Columbia, HSIN-HUA LAI, WEN-JUN
HU, Rice University, SHOU-SHU GONG, National Hig Magnetic Field Laboratory, QIMIAO SI, Rice University Motivated by the heavy-fermion systems
[1] which exhibits multi-polar orders, we theoretically study an effective field theory of a Kondo lattice model involving both spin and quadrupole degrees of
freedom. The field theory contains a quantum non-linear sigma model of the antiferroquadrupolar (AFQ) phase ordered at (, ) in spin-1 systems [2], with
Kondo couplings to three-flavors of conduction electrons in both the spin and quadrupolar sectors. In the absence of the Kondo coupling, we demonstrate the
stability of the (, ) AFQ phase using density renormalization renormalization group analysis in the underlying spin model. Considering the Kondo couplings,
we use the renormalization group analysis [3] to show their exact marginality. Our results imply a destruction of Kondo effects in both the spin and quadrupolar
channels in the AFQ phase, thereby suggesting a sequence of quantum phase transitions involving successive destructions of Kondo effects in the spin and
quadrupolar channels. Implications of our results for the global phase diagram of heavy fermion systems are discussed. [1] J. Custers et al, Nat. Mater. 11,
189 (2012). [2] A. Smerald et. al., Phys. Rev. B 88, 184430 (2013). [3] Yamamoto S.J. and Q. Si, Phys. Rev. B 81, 205106 (2010).
10:00AM E37b.00011 Filling Enforced Semimetals and Fractionalized Phases in Nonsymmor-

phic Kondo Lattices1 , BRETT BRANDOM, Univ of California - Irvine, J.H. PIXLEY, University of Maryland, SUNGBIN LEE, Korea Advanced
Institute of Science and Technology, S.A. PARAMESWARAN, Univ of California - Irvine The competition between frustrated magnetic exchange interactions
and Kondo screening in heavy-fermion systems can lead to phase transitions that involve a change in the volume of the Fermi surface. Remarkably, such
transitions can be continuous and are consistent with Luttingers theorem as long as the local moments are included in the Luttinger count. In such a scenario,
in the screened phase, local moments and conduction electrons combine into a large Fermi sea of heavy electrons. When exchange dominates screening, but
magnetic order is frustrated, this can give way to a fractionalized Fermi liquid: local moments form a spin liquid described at low energies by a deconfined gauge
theory with exotic, fractionalized excitations, while the conduction electrons fill a small Fermi sea. We complement this picture by applying a recent extension
of Luttingers theorem that incorporates crystal symmetries, and show that the presence of nonsymmorphic symmetries enriches the small-large Fermi surface
transition in a manner that cannot be gleaned from Luttingers theorem alone. In particular we discuss filling-enforced semimetallic behavior on either side of
the transition and how nonsymmorphic symmetries stabilize these phases from opening up a gap.
1 B.B. and S.P. acknowledge support from the National Science Foundation via Grant No. DMR-1455366. S.L. acknowledges support from KAIST
start-up funds.
10:12AM E37b.00012 Realistic model of cubic hastatic order , JOHN VAN DYKE, GUANGHUA ZHANG, REBECCA
FLINT, Iowa State University We study the role of Kondo physics in cubic materials with non-Kramers doublet grounds states, motivated by PrV2Al20
and other compounds. These systems generically display a two-channel Kondo effect, involving valence fluctuations between the non-Kramers doublet ground
state and an excited Kramers doublet. In contrast to the single channel case, here the formation of a heavy Fermi liquid or Kondo insulator requires a channel
symmetry-breaking phase transition, known as hastatic order. Introducing a simple but realistic two-channel Anderson lattice model, we explore the experimental
consequences of hastatic order. These include a necessary breaking of time-reversal symmetry as indicated by the development of a conduction electron magnetic
moment.
10:24AM E37b.00013 Skyrmion defects of antiferromagnet and its competing singlet states in a
Kondo-Heisenberg model , CHIA-CHUAN LIU, Department of Physics and Astronomy, Rice University, PALLAB GOSWAMI, Condensed Matter
Theory Center, University of Maryland, QIMIAO SI, Department of Physics and Astronomy, Rice University The competition between antiferromagnetism and a
variety of proximate paramagnetic spin-singlet states is a common feature for many heavy fermion compounds, and has been discussed in the proposed global phase
diagram [1]. It is important yet a challenging problem to develop a general scheme to access the paramagnetic, spin singlet states from the antiferromagnetically
ordered side, and vice versa. In this work, we study the problem on a honeycomb lattice by starting from the Kondo-destroyed antiferromagnetic phase. Here,
the local moment is represented by a non-linear sigma model field, whose topological defects are known to induce the singlet orders based on a perturbative
gradient expansion [2]. By solving low energy effective Dirac Hamiltonian in the skyrmion background, we identify the singlet orders through an enhanced
correlations in the corresponding channels. In the Kondo lattice model, we find two leading singlet channels, one in the spin Peierls and the other in the Kondo
singlet. The relative stability of the Kondo singlet and spin Peierls channels is tuned by varying the Kondo coupling. Our results provide new insight into the
global phase diagram of the heavy fermion systems. References: [1] Q. Si, Phys. Status Solidi 247, 476 (2010); Physica B 378, 23 (2006). [2] P. Goswami and
Q. Si, Phys. Rev. B 89, 045124 (2014).
10:36AM E37b.00014 Variational Cluster Approach to Superconductivity and Magnetism in

the Kondo Lattice Model , BENJAMIN LENZ, RICCARDO GEZZI, SALVATORE R. MANMANA, Institute for Theoretical Physics, University
of Gottingen We present results for the interplay of d-wave superconductivity and antiferromagnetism in the Kondo lattice model using the variational
cluster approximation (VCA). Both the paramagnetic and the antiferromagnetic phase of the model are investigated and regions with different Fermi surface
topology are found in the latter. VCA is used to probe the system for s-wave and d-wave superconductivity for all coupling regions. It is shown that only
by treating antiferromagnetism and superconductivity on equal footing artificial superconducting solutions at half-filling can be avoided. No true s-wave
superconducting solutions due to correlation effects are found, but d-wave pairing proved to be robust for various coupling strengths off half-filling. Its interplay
with antiferromagnetism is analyzed at weak coupling.
10:48AM E37b.00015 Visualizing the impact of valence fluctuation in the momentum space
in a mixed valence system , SHOUVIK CHATTERJEE, JACOB RUF, HAOFEI WEI, KENNETH FINKELSTEIN, DARRELL SCHLOM, KYLE
SHEN, Cornell University In mixed valence systems, impact of valence fluctuation on the low-energy band structure and Fermi surface topology is of
fundamental importance to gain understanding of their emergent properties and inherent k-space susceptibilities, but has remained enigmatic due to a lack of
appropriate experimental probes. Here, we employ molecular-beam epitaxy (MBE) to synthesize epitaxial thin films of the prototypical mixed valence system
YbAl3 and utilize in situ high-resolution angle-resolved photoemission spectroscopy (ARPES) to directly visualize the evolution of its low-energy band structure
while tracking the change in Yb valence as temperature is varied. Our measurements reveal a dramatic temperature dependent shift in chemical potential
leading to a Lifshitz transition of a small electron Fermi surface that exactly matches the change in Yb valence determined from core level spectroscopy without
any scaling factor. I will describe a unified picture of how local valence fluctuations connect to momentum-space concepts such as band filling and Fermi surface
topology in the classic problem of mixed valence systems.

Session E38 DCMP: Superconductivity: Proximity Effect 385 - Joseph Prestigiacomo, Naval Research
Laboratory
8:00AM E38.00001 Numerical simulation of the superconducting proximity effect in 3D in-

cluding magnetic and spin-orbit interactions: vortex excitations and anomalous supercurrent
flow , MORTEN AMUNDSEN, JACOB LINDER, Norwegian Univ Tech (NTNU) In numerical studies of superconducting hybrid structures, one often
resorts to effective one dimensional models. This introduces a layer of abstraction between experiments and theory where many of the geometrical effects are
neglected. In addition, inherently higher dimensional phenomena such as charge/spin Hall effects and topological excitations like vortices and skyrmions may
not be described by this approach. The main obstacle when including higher dimensional effects is the large amount of computer resources required and the
difficulty in describing experimentally relevant geometries with the commonly used finite difference methods. Here, the Usadel equation is solved in two and
three dimensions by means of the finite element method, thereby simulating the superconducting proximity effect in the diffusive limit. Both normal metals
and ferromagnets with spin-orbit interactions will be considered. Through relevant examples, it will be demonstrated the ease with which the method handles
realistic systems exhibiting higher dimensional effects, such as non-trivial geometries and complicated magnetization textures, and that it predicts new physical
phenomena related to vortex physics and supercurrent flow which cannot be captured in 1D models.
8:12AM E38.00002 Gapped triplet p-wave superconductivity in strong spin-orbit-coupled semi-

conductor quantum wells in proximity to s-wave superconductor , MING-WEI WU, TAO YU, Univ of Sci & Tech of
China We show that the gapped triplet superconductivity can be realized in strong spin-orbit-coupled (100) quantum wells in proximity to s-wave supercon-
ductor. It is revealed that with the singlet order parameter induced from the superconducting proximity effect, in quantum wells, not only can the triplet pairings
arise due to the spin-orbit coupling, but also the triplet order parameter can be induced due to the repulsive effective electron-electron interaction. Specifically,
we derive the effective Bogoliubov-de Gennes equation, in which the self-energies due to the effective electron-electron interactions contribute to the singlet and
triplet order parameters. It is further shown that for the singlet order parameter, it is efficiently suppressed due to this self-energy renormalization; whereas for
the triplet order parameter, it is the p-wave (px ipy ) one with the d-vector parallel to the effective magnetic field due to the spin-orbit coupling. Finally, we
perform the numerical calculation in InSb (100) quantum wells. It shows that with proper electron density, the minimum of the renormalized singlet and the
maximum of the induced triplet order parameters are comparable, and hence can be experimentally distinguished.
8:24AM E38.00003 Non-Magnetic Suppression of Superconductivity in Heteroepitaxial Per-

ovskite/YBCO/Perovskite Thin Films1 , C. ZHANG, H. ZHANG, University of Toronto, J. Y.T. WEI, University of Toronto & Canadian
Institute for Advanced Research To distinguish between the effects of strain and magnetism on superconductivity in epitaxial thin-film heterostructures com-
prising YBa2 Cu3 O7 (YBCO) and half-metallic manganites, we study perovskite/YBCO/perovskite trilayer films, using either ferromagnetic La2/3 Ca1/3 MnO3
(LCMO) or paramagnetic LaNiO3 (LNO) as the buffer and capping layers. For comparison with trilayers that are lattice-symmetry matched, orthorhombic
PrBa2 Cu3 O7 (PBCO) was also used instead of the perovskites. LCMO/YBCO/LCMO and LNO/YBCO/LNO trilayers show similar reduction in supercon-
ducting transition temperature (Tc ) vs. decreasing YBCO thickness, from 50 and 12.5 nm, but PBCO/YBCO/PBCO trilayers show no such Tc reduction.
The tetragonal La2 xSrx CuO4 (LSCO) is also used in place of the orthorhombic YBCO, to further elucidate the effect of lattice-symmetry mismatch. Our
results suggest that heteroepitaxial strain plays a stronger role than the proximity to ferromagnetism, for the suppression of superconductivity observed in
manganite/YBCO heterostructures.
1 Work supported by NSERC, CFI-OIT and CIFAR.

8:36AM E38.00004 Superconducting contacts for 2D materials , BOSONG SUN, TAUNO PALOMAKI, University
of Washington, YONGCHAO TANG, University of Waterloo, ZAIYAO FEI, PAUL NGUYEN, WENJIN ZHAO, University of Washington, GUOXING MIAO,
University of Waterloo, XIAODONG XU, DAVID COBDEN, University of Washington The incorporation of superconducting materials into 2D heterostructure
devices is important for many purposes. For example, such devices might enable gating or other new ways of controlling the superconductivity, or proximitizing of
2D materials such as topologically nontrivial monolayers of WTe2 or ZrTe5 with helical edges that could harbor Majorana zero modes or other unusual excitations.
Furthermore, the electronic properties of these structures could be amenable to surface spectroscopy techniques such as STS. The challenge is that both the
2D materials and most superconductors, including layered superconductors such as NbSe2 easily oxidize, and hence creating the necessary high quality interface
and maintaining it requires carefully avoiding oxidation and final encapsulation, for example with h-BN. We will report our results on a variety of approaches to
incorporating superconducting contacts in encapsulated structures, including using graphene-protected exfoliated NbSe2 and sputtered superconducting films.
8:48AM E38.00005 Measurement of proximity induced superconductivity in MoTe2 , WUDI WANG,

MINHAO LIU, Department of Physics, Princeton University, QUINN GIBSON , R. J. CAVA, Department of Chemistry, Princeton University, N.P. ONG,
Department of Physics, Princeton University MoTe2 is predicted to have type-II Weyl nodes and many of its novel transport properties have been predicted
and studied. Here we reported an experiment on the superconductivity in MoTe2 induced by proximity effect. We fabricated a SQUIPT-like device on mechanical
exfoliated MoTe2 micro flakes via nanofabrication. The device contains an Aluminum tunneling probe with AlOx barrier and Al contact. We measured tunneling
current from probe to the sample. By fitting the differential conductance (dI/dV), we obtained the superconducting gaps in MoTe2. The dependence of gap in
MoTe2 on temperature and magnetic field was measured. We also measured the current-phase relation in Al-MoTe2-Al Josephson junctions with an inductance
based measurement technique.
9:00AM E38.00006 Bi-2212/TaS2 Van der Waals Junctions: Interplay of proximity induced
high-Tc Superconductivity and CDW order1 , ANG LI, XIAOCHEN ZHU, GREGORY STEWART, ARTHUR HEBARD, Univ of
Florida - Gainesville, ARTHUR F. HEBARD TEAM, GREGORY R. STEWART COLLABORATION We present an experimental observation of high-Tc
superconducting proximity effect by using four-terminal current-voltage measurements to study the Van der Waals interface between freshly exfoliated flakes of
the high-Tc superconductor, Bi-2212, and the CDW-dominated TMD layered material, 1T-TaS2 . For highly transparent barriers, there is a pronounced Andreev
reflection feature providing evidence for proximity-induced high-Tc superconductivity in 1T-TaS2 with a surprisingly large energy gap ( 20meV) equal to half
that of intrinsic Bi-2212 ( 40meV). Our systematic study using conductance spectroscopy dI/dV of junctions with different transparencies also reveals the
presence of two separate boson modes, each associated with a dip-hump structure. We infer that the proximity-induced high-Tc superconductivity in the
TaS2 is driven by coupling to the metastable metallic phase coexisting within the Mott-CCDW (commensurate CDW) phase.
1 Work supported by NSF DMR #1305783
9:12AM E38.00007 Superconductivity in Bi2Se3 coupled with Nb islands1 , YANG BAI, CAN ZHANG,
BRIAN MULCAHY, JAMES ECKSTEIN, University of Illinois at Urbana Champaign Topological Materials contain bulk bands as well as surface states that
have a spin-momentum locked band structure in the vicinity of the bulk band gap. The surface states hybridize when the layers are thin. Superconducting
correlation can be introduced via proximity coupling to a normal superconductor. The superconductivity spreads in both the planar and vertical directions as
the temperature is reduced. A lot of work has been done on the proximity effect between superconductors and normal metals. We performed a transport
experiment to measure the proximity effect in devices consisting of an array of many niobium islands on a Bi2Se3 film. We did some preliminary analysis to
extract parameters describing the Berezinskii Kosterlitz Thouless (BKT) phase stiffening transition in the resistance-temperature dependence.
1 This work is supported by the Department of Energy
9:24AM E38.00008 Superconductivity Proximity Effect on Bulk and Surface States of Bi2Se3
Revealed by Conductance Peak and Plateau , JAMES JUN HE, HUI LI, TONG ZHOU, HUANWEN WANG, HUACHEN ZHANG,
HONG-CHAO LIU, YA YI, CHANGMING WU, KAM TUEN LAW, The Hong Kong University of Science and Technology, HONGTAO HE, South University
of Science and Technology of China, JIANGNONG WANG, The Hong Kong University of Science and Technology We measured the transport properties of
Bi2Se3/NbSe2 junctions. The resistance drops twice around temperatures of 7K and 2K respectively, indicating proximity-induced superconductivity in Bi2Se3.
Further conductance measurements show plateaus in the superconducting gap of NbSe2, and a peak near zero bias. By numerical simulation with a tight-binding
model, we found that the plateau is due to a quite transparent interface between Bi2Se3 and NbSe2 and thus the surface states of the Bi2Se3 couple with the
superconductor strongly. And the zero-bias peak is from the bulk states of the conduction band with the chemical potential close to the band bottom.
9:36AM E38.00009 Coherent quantum transport in hybrid Nb-InGaAs-Nb Josephson junc-

tions , KAVEH DELFANAZARI, Electrical Engineering Division, and Cavendish Laboratory, University of Cambridge, UK, R. PUDDY, P. MA, M. CAO, T.
YI, University of Cambridge, UK, Y. GUL, University College London (UCL), UK, I. FARRER, University of Sheffield, UK, D. RITCHIE, H. JOYCE, M. KELLY,
C. SMITH, University of Cambridge, UK Because of the recently reported detection of Majorana fermions states at the superconductor-semiconductor (S-Sm)
interface in InAs nanowire devices, the study of hybrid structures has received renewed interest. In this paper we present experimental results on proximity induced
superconductivity in a high-mobility two-dimensional electron gas in InGaAs heterostructures. Eight symmetric S-Sm-S Josephson junctions were fabricated on a
single InGaAs chip and each junction was measured individually using a lock-in measurement technique. The superconducting electrodes were made of Niobium
(Nb). The measurements were carried out in a dilution fridge with a base temperature of 40 mK, and the quantum transport of junctions were measured below
800 mK. Owing to Andreev reflections at the S-Sm interfaces, the differential resistance (dV/dI ) versus V curve shows the well-known subharmonic energy gap
structure (SGS) at V =2Nb /ne. The SGS features suppressed significantly with increasing temperature and magnetic field, leading to a shift of the SGSs
toward zero bias. Our result paves the way for development of highly transparent hybrid S-Sm-S junctions and coherent circuits for quantum devices capable of
performing quantum logic and processing functions.
9:48AM E38.00010 Atomic Scale Proximity Effect at a Molecular Superconductor-Metal

Boundary1 , KYAW ZIN LATT, SAJIDA KHAN, Ohio University, ANH NGO, Argonne National Lab, HAO CHANG, Ohio University, ABDOU HAS-
SANIEN, J. Stefan Inst., SLovenia, LARRY CURTISS, Argonne National Lab, SAW-WAI HLA, Ohio University/Argonne National Lab We report a new
organization of nanoscale molecular clusters that exhibits superconducting properties on Ag(111) surface below 8K substrate temperature. The clusters here
are composed of a few molecular chains formed by BETS (donors) and GaCl4 (acceptor). In STM images, these molecular clusters appear as ordered parallel
chains resembling the rafts. Using scanning tunneling microscope (STM) manipulation, small molecular clusters are repositioned on the surface at desired
locations. From the tip height signals, the dynamics of molecular clusters during their movements across the surface has been unveiled. Repeated manipulation
experiments reveal that the rafts move only along [211] surface directions with single atomic site hops. Then by means of tunneling spectroscopy, interaction of
two dimensional surface state electrons with these two dimensional clusters are investigated at the molecule-metal boundary regions. The results provide how
electrons interact with the superconducting clusters in addition to the electronic and mechanical properties of these superconducting rafts.
1 DE-FG02-02ER46012, OU-CMSS
10:00AM E38.00011 Transport in Ferromagnet/Superconductor Spin Valves1 , EVAN MOEN, ORIOL T.
VALLS, School of Physics and Astronomy, University of Minnesota We consider transport in realistic Ferromagnet-Superconductor layered nanostructures
with a spin-valve structure: F1 /N/F2 /S where F1 and F2 denote the ferromagnets, S the superconductor, and N a normal metal spacer usually inserted in
these spin-valve devices. These systems exhibit physically intricate proximity effects, including singlet to triplet conversion, which have a large impact on the
transport properties and the spin-valve effect. We use a fully self consistent method that ensures that all conservation laws are satisfied. We obtain results for
the conductance, G, of the devices as a function of voltage, for all values of the angle between the magnetizations of the F1 and F2 layers. These calculations
are performed for experimentally relevant ranges of layer thicknesses, material properties, and interfacial scattering. We consider also spin currents and spin
transfer torques in these structures.
1 Supported by DOE Grant DE-SC0014467, and the Minnesota Supercomputer Institute
10:12AM E38.00012 Thin film textured erbium for superconducting spintronics , NATHAN SATCHELL,
JOSHANIEL COOPER, CHRISTY KINANE, TIMOTHY CHARLTON, STFC Rutherford Appleton Lab, JAMES WITT, GAVIN BURNELL, University of Leeds,
MACHIEL FLOKSTRA, St. Andrews University, PETER CURRAN, University of Bath, SEAN LANGRIDGE, STFC Rutherford Appleton Lab Bulk erbium
has an exceptionally rich magnetic phase diagram. It exhibits antiferromagnetic, spiral and conical phases, which could be technologically important if these
phases can be reproduced in the thin film regime. In previous works it was found that with reduced dimensionality many of the bulk phases are suppressed
(even in films as thick as 2000 nm). We have studied strongly textured, DC magnetron sputtered films of Er in a thickness range 6 - 200 nm. Using neutron
diffraction and polarised reflectometry, the nature of the spin spiral and conical phases were directly probed. On the thickest samples it was found, using neutron
diffraction, that all bulk magnetic phases were retained for the first time in a thin film. On reduction to the thinnest film of 6 nm we used polarised neutron
reflectometry to extract a depth dependent magnetisation profile. Even at this thickness there is evidence that the spiral magnetisation is retained. Finally, we
combine Er with superconducting Nb and find a proximity effect which is both large in magnitude and tuneable with a field history.
10:24AM E38.00013 Phonon engineering in proximity enhanced superconductor heterostruc-

tures , YONGCHAO TANG, Department of Electrical and Computer Engineering, University of Waterloo, Waterloo, ON, Canada, SANGIL KWON, De-
partment of Physics, University of Waterloo, Waterloo, ON, Canada, HAMID MOHEBBI, DAVID CORY, Institute for Quantum Computing, University of
Waterloo, Waterloo, ON, Canada, GUO-XING MIAO, Department of Electrical and Computer Engineering, University of Waterloo, Waterloo, ON, Canada
The phonon density of states of superconducting film is an important factor in determining film behavior. We observe that the local quantized phonon spectra
of Al cladding layers in proximity-enhanced Al/Nb/Al heterostructures has an effect on the superconducting resonator quality factors. We examine a model
system of a proximity-enhanced three-layered Al/Nb/Al heterostructures, and consider the size effect of the cladding Al layers. The two Al layers are thin enough
that the size effect of thin films becomes observable. Instead of a monotonic increase of quality factors with decreasing temperatures, it is observed that the
quality factor reaches a maximum at 1.2K in the 5/50/5 nm Al/Nb/Al microstrip resonators. A quality factor as high as 20,000 is obtained at 15 mK under an
in-plane 0.35T magnetic field for the 5/50/5 nm Al/Nb/Al resonators, which is higher than the corresponding results from a pure 50 nm Nb film (15,000).
10:36AM E38.00014 Gapped superconductivity with all symmetries in InSb (110) quantum
wells in proximity to Fulde-Ferrell-Larkin-Ovchinnikov superconductor1 , FEI YANG, MING WEI WU, Univ of
Sci & Tech of China We show that all the singlet even-frequency (SE), singlet odd-frequency (SO), triplet even-frequency (TE) and triplet odd-frequency
(TO) pairings and the corresponding order parameters (gaps) can be realized in InSb (110) spin-orbit-coupled quantum well in proximity to Fulde-Ferrell-
Larkin-Ovchinnikov (FFLO) superconductor. It is revealed that with the proximity-induced SE order parameter, SO (TE) pairing is induced due to translational
(spin-rotational) asymmetry by the center-of-mass momentum of Cooper pair in FFLO phase (spin-orbit coupling). With translational and spin-rotational
asymmetries, the TO one is also realized. Then, we show that the corresponding order parameters can be obtained from the self-energy of the electron-electron
Coulomb interaction with the dynamic screening. The SE and TE order parameters exhibit the conventional s-wave and p-wave characters in the momentum
space, respectively. Whereas SO and TO ones show the p-wave and d-wave characters, respectively. Moreover, the p-wave character of the SO order parameter
exhibits anisotropy with respect to the direction of the center-of-mass momentum. While for the TO one, we find that dx2 - and dxy -wave characters can be
obtained with respect to the direction of the center-of-mass momentum.
1 Hefei
National Laboratory for Physical Sciences at Microscale, Department of Physics, and CAS Key Laboratory of Strongly-Coupled Quantum Matter
Physics, University of Science and Technology of China, Hefei, Anhui, 230026, China
10:48AM E38.00015 Theory of surface Andreev bound states and tunneling spectroscopy in
three-dimensional chiral superconductors1 , SHUN TAMURA, SHINGO KOBAYASHI, Department of Applied Physics, Nagoya
University, LU BO, National Graphene Institute, University of Manchester, Manchester, YUKIO TANAKA, Department of Applied Physics, Nagoya University
We study the surface Andreev bound states (SABSs) and quasiparticle tunneling spectroscopy of three-dimensional (3D) chiral superconductor by changing
the surface (interface) misorientation angle of chiral superconductors. We obtain analytical formula of the energy dispersion of SABS for general pair potential
when an original 44 BdG Hamiltonian can be reduced to be two 22 blocks. The resulting SABS for 3D chiral superconductors with pair potential given by
kz (kx + iky ) ( = 1, 2) has a complicated energy dispersion due to the coexistence of both point and line nodes. We focus on the tunneling spectroscopy
of this pairing in the presence of applied magnetic field which induces Doppler shift of quasiparticle spectra. By contrast to previous known Doppler effect in
unconventional superconductors, zero bias conductance dip can change into zero bias conductance peak by external magnetic field. We also study SABSs and
tunneling spectroscopy for possible pairing symmetries of UPt3 . For this purpose, we extend a standard formula of tunneling conductance of unconventional
superconductor junctions. The tunneling spectroscopy in the presence of magnetic field can serve as a guide to determine the pairing symmetry of this material.
1 Scientific Research on Innovative Areas Topological Material Science JPSJ KAKENHI

Session E39 DMP DCMP: Fe-based Superconductivity - 122 Structure Materials 386 - Jannis
Maiwald, University of Augsburg
8:00AM E39.00001 Coexistence of antiferromagnetic and ferromagnetic spin correlations in
Ca(Fe1x Cox )2 As2 studied by 75 As NMR1 , YUJI FURUKAWA, Ames Laboratory and Dept. of Phys. and Astro., Iowa State University
, JINFANG CUI, Ames Laboratory and Chem. Dept., Iowa State University, PAUL WIECKI, SHENG RAN, SERGEY L. BUDKO, PAUL C. CANFIELD, Ames
Laboratory and Dept. of Phys. and Astro., Iowa State University Recent nuclear magnetic resonance (NMR) measurements revealed the coexistence of stripe-
type antiferromagnetic (AFM) and ferromagnetic (FM) spin correlations in both the hole- and electron-doped BaFe2 As2 families of iron-pnictide superconductors
by a Korringa ratio analysis.[1] Motivated by the NMR work, we have carried out 75 As NMR measurements in another iron pnictide superconducting family,
Ca(Fe1x Cox )2 As2 [2] in order to investigate magnetic fluctuations, especially focusing on possible existence of FM fluctuations. By analyzing 75 As NMR
data, we found clear evidence for the coexistence of stripe-type AFM and FM spin correlations in the Ca(Fe1x Cox )2 As2 system. In this talk, we discuss the
characteristic magnetic fluctuations in the system. [1] P. Wiecki, et al., Phys. Rev. Lett. 115, 137001 (2015). [2] J. Cui, et al., Phys. Rev. B 92, 184504
(2015); J. Cui, et al., Phys. Rev. B (in print).
1 Supported by USDOE under Contract No. DE-AC02-07CH11358.
8:12AM E39.00002 Low Temperature X-Ray Diffraction Study on CaFe2 As2 , SHUYUAN HUYAN,
LIANGZI DENG, ZHENG WU, KUI ZHAO, Department of Physics and TcSUH, University of Houston, Houston, TX 77204- 5005, BING LV, Department of
Physics, University of Texas at Dallas, Richardson, TX 75080, YIYU XUE, Department of Physics and TcSUH, University of Houston, Houston, TX 77204- 5005,
CHING-WU CHU, Department of Physics and TcSUH, University of Houston, Houston, TX 77204- 5005;Lawrence Berkeley National Laboratory, Berkeley, CA
94720, B. LV COLLABORATION1 , HPLT (PAUL C. W. CHU) TEAM2 For undoped CaFe2 As2 single crystals, we observed that utilizing thermal treatments
could stabilize two pure tetragonal phases PI and PII. Both phases are non-superconducting, while the superconductivity with a Tc up to 25 K can be induced
through proper thermal treatment. Room temperature X-ray studies suggest that the origin of superconductivity arises from the interface of the mesoscopically
stacked layers of PI and PII. To further investigate, a systematic low temperature X-ray study was conducted over a series of thermal treated CaFe2 As2
single crystals. From which, we observed the phase aggregation of PI and PII upon cooling, more importantly, an ordered stacking structure exists at low
temperature, which closely related to superconducting volume fraction and the ratio of PI and PII. These results further support the proposal of interface-
enhanced superconductivity in undoped CaFe2 As2 . References L. Z. Deng, B. Lv, K. Zhao, F. Y. Wei, Y. Y. Xue, Z. Wu, and C. W. Chu, Phys. Rev. B 93,
054513(2016) K. Zhao, B. Lv, L. Z. Deng, S. Y. Huyan, Y. Y. Xue, and C. W. Chu, Proc. Natl. Acad. Sci. doi: 10.1073/pnas.1616264113
1 UT Dallas
2 University of Houston
8:24AM E39.00003 Robust fully - gapped s superconductivity in CaKFe4 As4 single crystals
from penetration depth and STM spectroscopy1 , RUSLAN PROZOROV, K. CHO, S. TEKNOWIJOYO, M. A. TANATAR, K.
R. JOSHI, N. M. NUSRAN, T. KONG, W. MEIER, U. KALUARACHCHI, S. L. BUDKO, P. C. CANFIELD, Ames Laboratory and Iowa State University, Ames,
USA, A. FENTE, I. GUILLAMON, H. SUDEROW, Universidad Autonoma de Madrid, Madrid, Spain, M. KONCZYKOWSKI, Ecole Polytechnique, Universite
Paris-Saclay, Palaiseau, France Low - temperature variation of the London penetration depth, (T ), and tunneling conductance in single crystals of
stoichiometric iron - based superconductor CaKFe4 As4 (CaK1144) show nodeless superconductivity with two effective gaps in the range of 6 - 10 meV and 1-4
meV. Substantial rate of Tc suppression and robust exponential low-temperature behavior of (T ) upon electron irradiation provide a strong argument for a
sign-changing s pairing in this compound. Overall, the observed behavior and extracted parameters are quite similar to a slightly overdoped (Ba1x Kx )Fe2 As2
(BaK122), e.g. x =0.54, Tc 34 K. Considering the results obtained on BaK122 across the superconducting dome and varying disorder [1], we conclude
that s superconductivity is a robust pairing state in iron - based superconductors, independent of the degree of substitutional or lattice damage disorder. [1]
K. Cho et. al, Sci. Adv. 2, 1600807 (2016).
1 This work was supported by the USDOE/OS/BES Materials Science and Engineering Division.
8:36AM E39.00004 Optimizing the solution growth of the superconductor CaKFe4 As4 1 , WILLIAM
R. MEIER, T. KONG, G. DRACHUCK, S. M. SAUNDERS, A. SAPKOTA, A. KREYSSIG, A. I. GOLDMAN, S. L. BUDKO, P. C. CANFIELD, Iowa State
University, Ames, Iowa 50011, USA., Ames Laboratory US DOE, Department of Physics and Astronomy High-quality single crystals of the new iron-based
superconductor CaKFe4 As4 were grown from a high-temperature, quaternary, iron-arsenic rich solution[1]. The characteristics of this four-element system lead to
a modified optimization routine of the growth protocol exploiting measurements of physical properties (resistance and magnetization) in addition to more routine
x-ray phase analysis. We will emphasize how events informed our adjustments of the protocol and present a schematic phase diagram established by the process.
[1] W. R. Meier et al., Phys. Rev. B 94, 064501 (2016).
1 This
work is supported by the US DOE, Basic Energy Sciences under Contract No. DE-AC02-07CH11358 and the Gordon and Betty Moore Foundations
EPiQS Initiative through Grant GBMF4411.
8:48AM E39.00005 Evolution of Spin fluctuations in CaFe2 As2 with Co-doping.1 , A. SAPKOTA, P.
DAS, A. E. BOHMER, Ames Laboratory, Dept. of Physics and Astronomy, Iowa State University, D. L. ABERNATHY, Oak Ridge National Laboratory, P.
C. CANFIELD, A. KREYSSIG, R. J. MCQUEENEY, A. I. GOLDMAN, Ames Laboratory, Dept. of Physics and Astronomy, Iowa State University Spin
fluctuations are an essential ingredient for superconductivity in Fe-based supercondcutors. In Co-doped BaFe2 As2 , the system goes from the antiferromagnetic
(AFM) state to the superconducting (SC) state with Co doping, and the spin fluctuations also evolve from well-defined spin waves with spin gap in the AFM
regime to gapless overdamped or diffused fluctuations in the SC regime. CaFe2 As2 has a stronger magneto-elastic coupling than BaFe2 As2 and no co-existence
of SC and AFM region as observed in BaFe2 As2 with Co doping. Here, we will discuss the evolution of spin fluctuations in CaFe2 As2 with Co doping.
1 Work
at the Ames Laboratory was supported by US DOE, Basic Energy Sciences, Division of Material Sciences and Engineering, under contract No.
DE-AC02-07CH11358. This research used resources of SNS, a DOE office of science user facility operated by ORNL.
9:00AM E39.00006 Possible Interface Superconductivity in Rare-earth Doped CaFe2As2 and
Undoped CaFe2As2 , L. Z. DENG, B. LV1 , K. ZHAO, S. Y. HUYAN, Z. WU, M. GOOCH, B. LORENZ, F. Y. WEI, Y. Y. XUE, C. W. CHU2 ,
Texas Center for Superconductivity, University of Houston Interface superconductivity has been proposed as a mechanism that provides continual inspiration
and hope as a route to reach HTS/RTS. Difficulties do exist, as most of these proposed materials are artificially designed heterostructure materials and are by
nature delicate and easily disturbed by strain and change in the stoichiometry at the interface. The discovery of superconductivity in rare-earth doped CaFe2As2
(Ca122) with Tc up to 49 K [1], brought renewed hope and detailed material studies were systematically carried out on rare-earth (R) doped Ca122 single
crystals with R = La, Ce, Pr, and Nd [2,3]. The experimental observations lead us to the conjecture that the Tc enhancement may be related to naturally
occurring chemical interfaces associated with defects and thereby provide a new paradigm to find superconductors with higher Tc. Most recently, we discovered
interface-induced superconductivity in the undoped Ca122 with a Tc up to 25 K [4], which provides the most direct evidence to date for possible interfacial
superconductivity in single crystals and also sheds light on the understanding of the superconductivity in rare-earth doped Ca122. References: [1] B. Lv et al,
PNAS (2011). [2] F. Y. Wei et al., Philos. Mag. (2014); [3] L. Z. Deng et al., Phys. Rev. B (2016); [4] K. Zhao et al., PNAS (2016).
1 Present at Department of Physics, UTD

2 Lawrence Berkeley National Laboratory
9:12AM E39.00007 Interface-induced superconductivity at 25 K at ambient pressure in un-

doped CaFe2As2 single crystals , C. W. CHU1 , K. ZHAO, L. Z. DENG, B. LV2 , S. Y. HUYAN, Z. WU, Y. Y. XUE, M. GOOCH, B. LORENZ,
Texas Center for Superconductivity, University of Houston Superconductivity has been reversibly induced/suppressed in undoped CaFe2As2 (Ca122) single
crystals with Tc at 25 K at ambient pressure and up to 30 K at 1.7 GPa. We found that Ca122 can be stabilized in two distinct tetragonal (T) phases: PI with
a nonmagnetic collapsed tetragonal (cT) phase at low temperature and PII with an antiferromagnetic orthorhombic (O) phase at low temperature. Neither phase
at ambient pressure is superconducting down to 2 K. However, systematic annealing for different time periods at 350 C on the as-synthesized crystals reveals
the emergence of superconductivity over a narrow time window. Detailed X-ray diffraction profile analyses further reveal mesoscopically stacked layers of the PI
and the PII phases. The deduced interface density correlates well with the superconducting volume measured. The transport anomalies of the TcT transition
and the TO transition are gradually suppressed over the superconductive region, presumably due to the interface interactions between the nonmagnetic metallic
cT phase and the antiferromagnetic O phase. The results provide the most direct evidence to date for interface-enhanced superconductivity in undoped Ca122,
consistent with the recent theoretical prediction. Reference: K. Zhao et al., doi: 10.1073/pnas.1616264113, PNAS (2016).
1 Lawrence Berkeley National Laboratory

2 Present at Department of Physics, UTD
9:24AM E39.00008 Discovery of a bi-critical point between antiferromagnetic and supercon-

ducting phases in pressurized single crystal Ca0.73 La0.27 FeAs2 , LILING SUN, YAZHOU ZHOU, QI WU, JING GUO, WEI
YI, ZHONGXIAN ZHAO, Institute of Physics, Chinese Academy of Sciences, VLADIMIR SIDOROV, Institute for High Pressure Physics, Russian Academy
of Sciences, GUANGMING ZHANG, Department of Physics, Tsinghua University, , SHAN JIANG, NI NI, Department of Physics and Astronomy, UCLA, KE
YANG, SHENG JINAG, AIGUO LI, Shanghai Synchrotron Radiation Facilities One of the most strikingly universal features of the high-temperature super-
conductors is that the superconducting phase emerges in the close proximity of the antiferromagnetic phase, and the interplay between these two phases poses
a long-standing challenge. It is commonly believed that, as the antiferromagnetic transition temperature is continuously suppressed to zero, there appears a
quantum critical point, around which the existence of antiferromagnetic fluctuation is responsible for the development of the superconductivity. In contrast to
this scenario, we report the discovery of a bi-critical point identified at 2.88 GPa and 26.02 K in the pressurized high-quality single crystal Ca0.73 La0.27 FeAs2
by complementary in-situ high pressure measurements. At the critical pressure, we find that the antiferromagnetism suddenly disappears and superconductivity
simultaneously emerges at almost the same temperature, and that the external magnetic field suppresses the superconducting transition temperature but hardly
affects the antiferromagnetic transition temperature.
9:36AM E39.00009 Collective excitations of dynamic Fermi surface deformations in

BaFe2 (As0.5 P0.5 )2 , SHANGFEI WU, Rutgers Univ, GIRSH BLUMBERG, HSIANG-HSI KUNG, ALEXANDER LEE, Rutgers University, WEILU
ZHANG, DING HU, HUICAN MAO, PIERRE RICHARD, HONG DING, Institute of Physics, CAS, PENGCHENG DAI, Rice University Recent transport
studies of theoverdopedBaFe2 (As0.5 P0.5 )2 superconductor reported a crossover from non-Fermi liquid(NFL) to Fermi liquid(FL) behavior at around 100 K1 .
Here we elucidate the spectroscopic signatures in this crossover regimes using polarization resolved Raman spectroscopy. In the FL regime below 100 K, we
detect long-lived collective quadrupole symmetry excitations at about 32 meV in the B1g and B2g channels. We assign them to Pomeranchuk oscillations related
to dynamical Fermi surface (FS) deformations. The Pomeranchuk oscillations show a similarity for the B1g and B2g quadrupole channels, which we explain by
the large As/P disorder. We explain that the small Fermi energy is an essential condition for Pomeranchuk oscillations to be underdamped at low temperature2 .
1 J. Analytis et al. Nat.Phys.10,194(2014)

2 S.Wu et al. arXiv:1607.06575
9:48AM E39.00010 Multi-Method Specific Heat Investigation of the Overdoped High-Tc Su-
perconductor, BaFe2 (As1x Px )2 1 , CAMILLA M. MOIR, NHMFL/FSU, SCOTT C. RIGGS, JOSE A. GALVIS, NHMFL, XIUJUN LIAN,
NHMFL/FSU, JIUN-HAW CHU, University of Washington, PHILIP WALMSLEY, IAN R. FISHER, Stanford University, ARKADY SHEKHTER, GREG S. BOE-
BINGER, NHMFL We examine the specific heat of the iron-based high-temperature superconductor, BaFe2 (As1x Px )2 for 0.44x0.60 using three distinct
methods: zero-magnetic-field analysis of the jump in specific heat at Tc , zero-magnetic-field determination of the electronic specific heat in the T=0 limit, and,
most importantly, high-magnetic-field measurement of the electronic specific heat in which we suppress superconductivity to reveal the normal state specific
heat [1]. We report the coupling strength parameter c = C/(n Tc ) as a function of doping. We also observe a finite, zero-temperature specific heat, which
has also been reported in Ba(Fe1x Cox )2 As2 [2] and the cuprates [3]. By comparing the three methods, we are able to deduce a consistent treatment of specific
heat measurements in this iron-based high-temperature superconductor. The data establish that mass enhancement occurs in multiple bands as optimal doping
is approached and, furthermore, c deviates from the expected BCS value. [1] Moir, C.M. et. al. arXiv:1608.07510 (2016) [2] Gang, MU, et. al. Chinese Phys.
Lett. 27 037402 (2010) [3] Brooks, J.S. and J. R. Schieffer, editors. Handbook of High-Temperature Superconductivity, (2007).
1 The NHMF is supported by NSF/DMR-1157490.

10:00AM E39.00011 High Field Hall Effect and Critical Physics in BaFe2(As1-xPx)2 , IAN HAYES,
Department of Physics, University of California, Berkeley, BRAD RAMSHAW, National High Magnetic Field Laboratory Pulsed Field Facility, Los Alamos
National Laboratory, GILBERT LOPEZ, JAMES ANALYTIS, Department of Physics, University of California, Berkeley Thirty years after the discovery of
the cuprates, the precise nature of the electronic state that leads to very high superconducting transition temperatures is still a mystery. A significant clue has
come from the charge transport properties of these systems, which are similar to those seen in quantum critical metals. These properties include a T-linear
resistivity and a cotangent of the Hall angle that grows as T-squared. However, it is difficult to say whether these properties are accidental or essential to the
physics of High-Tc superconductivity. The iron-based high-Tc superconductors provide an important point of comparison on this question. I will report on
high-field magnetoresistance measurements, including Hall effect data up to 65 Tesla, on the iron-pnictide compound BaFe2(As1-xPx)2. Although the presence
of multiple bands in these materials may lead us to expect otherwise, the charge transport in these materials reflects many of the universal properties of quantum
critical metals that also appear in the cuprates, suggesting that these properties are intimately connected to the physics of High-Tc superconductivity.
10:12AM E39.00012 Substitution and doping in iron pnictides , M. MERZ, P. SCHWEISS, P. NAGEL, M.-J.
HUANG, A. PLOG, R. EDER, TH. WOLF, H. V. LHNEYSEN, S. SCHUPPLER, Karlsruhe Institute of Technology The composition-dependent electronic
structure of iron pnictides, in particular the question if and how charge carriers are introduced to the system upon substitution by Sr or alkali metals (AM)
for Ba; by transition metals (TM) for Fe; and/or by P for As continues to provide surprises. Our systematic study of spatial structure and electronic states
by x-ray diffraction and x-ray absorption, performed on a large number of compositions in the (Ba,Sr,AM)(Fe,TM)2 (As,P)2 family of compounds, shows, for
instance, that valences are often different from expectations, that doping can be effective or not, depending on substituent, and that many doping effects
are site decoupled, meaning that they occur either on the Fe site or on the As site but not on both simultaneously. Furthermore, the energy-level schemes
derived from electronic and spatial structure differ from the present standard assumptions. In all, it appears that indirect, structural effects of substitution
may in many cases be more important for magnetism and superconductivity in iron pnictides than direct, charge-carrier doping effects.
10:24AM E39.00013 Multi-probe mapping of optimally doped BaFe2 (As1x Px )2 , ERIC THEWALT,
JAMES HINTON, IAN HAYES, ARIELLE LITTLE, SHREYAS PATANKAR, LIANG WU, University of California, Berkeley and Lawrence Berkeley National
Laboratory, TONI HELM, Max Planck Institute for Chemical Physics of Solids, NOBUMICHI TAMURA, Lawrence Berkeley National Laboratory, DUNG-
HAI LEE, JAMES ANALYTIS, JOSEPH ORENSTEIN, University of California, Berkeley and Lawrence Berkeley National Laboratory The superconductor
BaFe2 (As1x Px )2 has a rich phase diagram. Much like in the cuprates, the parent compound has an antiferromagnetic phase that yields to superconductivity
with doping. Evidence for a variety of nematic phenomena, including a nematic phase transition extending above the superconducting dome and a nematic
quantum critical point at optimal doping, has emerged. We have studied an optimally doped sample using scanning X-ray microdiffraction and pump-probe
birefringence microscopy. Combining these techniques allows us to image built-in strain and its dynamical effects locally, and we report correlations between
local strain and ultrafast dynamics.
10:36AM E39.00014 Tuning structure and properties of BaCr2 As2 and BaFe2 As2 by doping in
transition-metal sites1 , G. WANG, Institute of Physics, CAS, China; Ames Laboratory/Iowa State University, USA, L. WANG, N. LIU, Z. P. LIN,
S. J. SHEN, X. L. CHEN, Institute of Physics, CAS, China, W. R. MEIER, P. C. CANFIELD, Ames Laboratory/Iowa State University, USA ThCr2 Si2 -type
structure is common for over 800 compounds and many of them exhibit interesting physical properties, such as superconductivity, quantum critical transition
and so on. The typical layered structural feature makes them easier to be tuned in structure and physical properties by structural manipulation, carrier injection,
or application of pressure. Here I will present the tuning of structure and physical properties of two ThCr2 Si2 -type materials by doping in transition-metal sites.
Corresponding single crystals have been grown using flux method in order to access their intrinsic physical properties to a higher extent. For transition-metal
doped BaCr2 As2 , a clear change of electronic transport behavior has been observed under pressure. While the spin-density-wave anomaly in BaFe2 As2 is
effectively suppressed by non-transition-metal doping. The underlying mechanisms for these phenomenons are still under investigation now.
1 This research is funded in part by the NSFC through Grants 51322211 and 91422303, the CSC, and the Gordon and Betty Moore Foundations EPiQS
Initiative through Grant GBMF4411.
10:48AM E39.00015 Magnetic penetration depth in KFe2 As2 , JOE WILCOX, LIAM MALONE, University of Bristol,
FREDERIC HARDY, Karlsruhe Institute of Technology, CARSTEN PUTZKE, University of Bristol, THOMAS WOLF, PETER ADELMANN, CHRISTOPH
MEINGAST, Karlsruhe Institute of Technology, ANTONY CARRINGTON, University of Bristol KFe2 As2 is the end member of the (Ba1x Kx )Fe2 As2 series
of iron-pnictide superconductors. Previous measurements have suggested that the gap structure of KFe2 As2 is nodal, either accidentally or due to the symmetry
of the pairing state, in contrast to the rest of the series. Our measurements of the magnetic penetration depth, (T ) of (Ba1x Kx )Fe2 As2 for x = 0.85, 0.91, 1.0
all show (T ) saturates at low temperature, which is indicative of either a small energy gap or a small amount of residual disorder. To differentiate between
these possibilities we studied both the effect of non-linear, field dependent, corrections, as well as the effect of disorder, on (T ).

Session E40 FHP: 60 Years since BCS and 30 Years since Woodstock 387 - Brian Schwartz, City
University of New York
8:00AM E40.00001 Phil Andersons Magnetic Ideas in Superconductivity1 , PIERS COLEMAN, Rutgers
University In Philip W. Andersons research, magnetism plays a special role, providing a prism through which other forms of collective behavior and broken
symmetry, particularly superconductivity can be examined. This talk covers Phil Andersons work on superconductivity, from his pseudo-spin formulation of BCS
theory, to the Anderson Higgs mechanism and the RVB theory of cuprate superconductivity. Material will be drawn from various discussions that took place
at the conference celebration of Andersons 90 th birthday in 2013.
1 Articles
by E. Witten, G. Baskaran, F. Wilczek and P. Coleman in PWA90: A Lifetime of Emergence. World Scientific, (Editors, Premi Chandra, Piers
Coleman, Gabi Kotliar, Phuan Ong and Clare Yu) World Scientific, (2016).
8:36AM E40.00002 The Woodstock of Physics: The Hyped Future Then (1987). . . The Actual
Situation Now (2017). , PAUL GRANT, W2AGZ Technologies In late January, 1986, Georg Bednorz stayed after work at the IBM
Zurich Research Laboratory to measure the temperature dependence of the conductivity of a copper oxide perovskite whose preparation had recently been
published by the CNRS group at the University of Caen. He had recognized that the Caen material composition matched that of the Jahn-Teller-Bipolaron
high-temperature superconductivity pairing model speculated previously by his IBM mentor, Alex Mueller. One of his samples revealed trace superconductivity
near 20-25 K, a stupendous result at the time1 . In the late fall of 1986, Paul Chu and his collaborators at U. Huston and Alabama detected a sharp transition
at 91 K in the same perovskite family. Subsequently, confirmation pandemonium ensued throughout the planet, resulting in the gathering termed The
Woodstock of Physics convened at the New York Hilton the second week of March, 1987. Would HTSC thus embody the long sought energy deliverance of
mankind? Not yet, despite obtaining materials reaching ambient pressure Tcs of 135 K, and after many successful demonstrations of power applications2 of
these discoveries worldwide over the last three decades. Why not3 and when will its promise be fulfilled? Thats the subject of this presentation.
[1]http://w2agz.com/Publications/Opinion%20&%20Commentary/W2AGZ/Cold%20Facts/2016/PMG%20article%20 from%20cold facts vol32 no1 2016.pdf
[2]http://w2agz.com/Publications/Science%20&%20Technology/W2AGZ/09b%20(2010)%20Superconductivity%20in%20 Power%20Applications,%20Wroclaw%20ICE
ICMC.pdf
[3] http://w2agz.com/Publications/Opinion%20%20Commentary/W2AGZ/PowerMag/Upbraiding-the-Utilities 4242.pdf
9:12AM E40.00003 The Current Experimental Status of the High Tc Problem , RICHARD GREENE,
University of Maryland Over 50,000 experimental papers have been published since 1987 on the copper oxide (cuprate) high Tc superconductors. In this
talk, I will attempt to summarize the experimental properties that we presently understand and those that we dont yet understand. I will not speculate on the
unknown unknowns, although some examples of these have appeared during the past 30 years of research. I may also present a few slides about the status
of iron-based superconductors, the other major class of unconventional high Tc materials.
9:48AM E40.00004 Why did it take over 40 years from the experimental discovery of supercon-
ductivity to the BCS theory and will it take this long to understand the high Tc superconductors?
, DOUGLAS SCALAPINO, University of California, Santa Barbara This year marks the 60th anniversary of the publication of the BCS theory of supercon-
ductivity. One of the seminal theories of the past century, the BCS theory followed 46 years after the discovery of superconductivity by Kamerlingh Onnes. This
year also marks 31 years since Bednorzs and Mullers discovery of the high Tc cuprates. In this talk Ive been asked to discuss why it took 46 years between
Onness discovery of superconductivity and the BCS explanation and comment on where we are after 31 years with respect understanding the high Tc cuprates.
10:24AM E40.00005 Pressing Hydrogen into an Atomic Metallic Phase: Implications for Su-
perconductivity: , ISAAC F. SILVERA, Harvard University One of the great challenges to condensed matter physics is transforming solid molecular
hydrogen to the atomic metallic phase predicted by Wigner and Huntington over 80 years ago. We have succeeded in producing metallic hydrogen in a diamond
anvil cell at a pressure of 495 GPa. This is the highest pressure ever achieved on hydrogen and we shall discuss the measures taken to achieve this holy grail of high
pressure physics. Metallic hydrogen was predicted to be a high temperature superconductor, years ago by Ashcroft; modern calculations predict the possibility
of critical temperatures higher than room temperature. Recent high pressure experiments on hydrogen-rich hydrogen sulfide found a critical temperature above
200 K. The future will tell us if the pure substance, atomic metallic hydrogen, will finally achieve the goal of room temperature superconductivity.

Session E41 DCMP: Time-Resolved and Static Photoemission in Superconductors 388 - Alexander
Kemper, North Carolina State University
8:00AM E41.00001 Coherent Excitations Induced by Pumping a Mott System , YAO WANG, MARTIN
CLAASSEN, Stanford University, BRIAN MORITZ, SLAC National Accelerator Laboratory, THOMAS DEVEREAUX, SLAC National Accelerator Labora-
tory/Stanford University Time-domain or non-equilibrium dynamics of correlated materials has attracted attention due to the possibility to characterize,
tune and create complex ordered states. To understand how single and multi-particle excitations develop in a strongly-correlated systems during a pulsed
pump, we perform a time-resolved exact-diagonalization study on a single-band Hubbard model. Starting from the Mott insulator at half-filling, we observe
the suppression of antiferromagnetism and development of low-energy charge excitations through a series of Floquet-like sidebands. By correlating with the
numerically evaluated single-particle spectra in non-equilibrium, the transient dynamics of multi-particle excitations can be attributed to the interplay between
virtual Floquet sidebands and change of density of states due to the existence of strong correlations. The autocorrelation of this time-dependent spectral function
reflects that it is the resonance of floquet states and upper Hubbard band that causes the remnant change of charge and spin excitations. This nonperturbative,
nonequilibrium and nonstatic study reveals the underlying physical process while correlated electrons are pumped in experiment and provide the opportunity of
designing nonequilibrium state of matter by a short pulsed laser.
8:12AM E41.00002 Measuring particle-hole asymmetry in Bi2212 with time-resolved spec-

troscopy
1 , TRISTAN MILLER, Lawrence Berkeley National Laboratory, UC Berkeley, WENTAO ZHANG, Shanghai Jiao Tong University, HIROSHI EISAKI, Electronics
and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology, ALESSANDRA LANZARA, Lawrence Berkeley National
Laboratory, UC Berkeley One of the central questions in high-temperature superconductivity is the nature of the pseudogap state and its relation to supercon-
ductivity. Competing explanations of the pseudogap raise basic questions about its structure. The superconducting gap is known to have particle-hole symmetry,
but it is not yet known whether the pseudogap shares this property. Here, we introduce a sensitive way to measure particle-hole symmetry in high-temperature
superconductor Bi2212 by pumping it with laser pulses and measuring the ultrafast response of the chemical potential. By comparing samples with different
doping, we discover new clues into the structure of the pseudogap.
1 Supportedby the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of
Energy, under Contract No. DE-AC02- 05CH11231, part of the Ultrafast Materials Science Program (KC2203)
8:24AM E41.00003 Theory of Laser-Controlled Competing Superconducting and Charge Or-
ders , MICHAEL SENTEF, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, AKIYUKI TOKUNO, ANTOINE GEORGES, Centre
de Physique Theorique, Ecole Polytechnique, CNRS, 91128 Palaiseau Cedex, France, CORINNA KOLLATH, HISKP, University of Bonn, Nussallee 14-16,
D-53115 Bonn, Germany We investigate the nonequilibrium dynamics of competing coexisting superconducting (SC) and charge-density wave (CDW) orders
in an attractive Hubbard model. A time-periodic laser field A(t) lifts the SC-CDW degeneracy, since the CDW couples linearly to the field (A), whereas SC
couples in second order (A2 ) due to gauge invariance. This leads to a striking resonance: When the photon energy is red-detuned compared to the equilibrium
single-particle energy gap, CDW is enhanced and SC is suppressed, while this behavior is reversed for blue detuning. Both orders oscillate with an emergent
slow frequency, which is controlled by the small amplitude of a third induced order, namely pairing, given by the commutator of the two primary orders. The
induced pairing is shown to control the enhancement and suppression of the dominant orders. Finally, we demonstrate that light-induced superconductivity
is possible starting from a predominantly CDW initial state.
8:36AM E41.00004 Quasiparticle dynamics in cuprate superconductors: probing the supercon-

ducting condensate , FABIO BOSCHINI, E. H. DA SILVA NETO, E. RAZZOLI, M. ZONNO, G. LEVY, M. MICHIARDI, B. ZWARTSENBERG, P.
NIGGE, R. P. DAY, A. K. MILLS, Quantum Matter Institute and Department of Physics and Astronomy, University of British Columbia, J. WEN, J. SCHNEE-
LOCH, Z. XU, G. GU, Condensed Matter Physics and Materials Science, Brookhaven National Laboratory, D. J. JONES, A. DAMASCELLI, Quantum Matter
Institute and Department of Physics and Astronomy, University of British Columbia High-TC superconductivity is a long-standing open problem in the
modern physics. Thus, the development of novel techniques to approach the problem from yet unexplored points of view is crucial and highly desirable. Time-
and angle-resolved photoemission spectroscopy (TR-ARPES) can provide new insights on long sought-after dynamical properties in High-TC superconductors
[1,2]. Here we will present a TR-ARPES study on underdoped Bi2201 and Bi2212 cuprate superconductors where we are able to track the temporal evolution
of the superconducting condensate. In particular, we will show how the quasiparticle lifetime is modified upon the optical excitation, and also how the temporal
evolution of the different terms contributing to the quasiparticle lifetime can be disentangled. Finally, the study of the momentum- and energy-dependence of
the relaxation processes allows us to find a direct connection between recombination dynamics and ultrafast evolution of the superconducting condensate. [1]
C. L. Smallwood et al. Science 336, 1137 (2012) [2] C. Piovera et al. Phys. Rev. B 91, 224509 (2015)
8:48AM E41.00005 Momentum-resolved coherent phonon oscillations in cuprate superconduc-

tors. , SHUOLONG YANG, Kavli Institute at Cornell, JONATHAN SOBOTA, SLAC National Accelerator Laboratory, YU HE, Stanford University, DOMINIK
LEUENBERGER, University of Zurich, HADAS SOIFER, PATRICK KIRCHMANN, SLAC National Accelerator Laboratory, ZHI-XUN SHEN, Stanford University
Using time- and angle-resolved photoemission spectroscopy, we resolve coherent phonon modes on a cuprate superconductor Bi2212. Upon optical excitation,
the electronic band dispersion near the node oscillates with a dominant mode at 3.94 THz. The amplitude of this mode weakly increases as a function of mo-
mentum away from the node. Comparing with phonon frequencies extracted from Raman spectroscopy and electron energy loss spectroscopy, we identify these
coherent modes as A1g phonons involving the motion of Cu-O planes. Our study provides a new route to characterize the momentum-resolved electron-phonon
coupling strength, which is essential to disentangle the competing interactions in cuprate superconductors.
9:00AM E41.00006 Higgs Oscillations of Non-equilibrium Superconductors1 , NATHAN CHENG, University

of British Columbia, NIKOLAJ BITTNER, Max Planck Institute for Solid State Research, MONA BERCIU, University of British Columbia, DIRK MANSKE, Max
Planck Institute for Solid State Research In superconductors studied under equilibrium conditions, the Higgs mode is often overdamped by the continuum of
excitations in the superconductor, or not directly coupled with experimental observables except in special cases of superconductors with fortuitous properties.
However, under non-equilibrium conditions, such as immediately following a strong light pulse, collective Higgs oscillations are induced as a result of changes
to the Mexican hat potential regardless of the superconductor type. These experiments employ ultrafast pump-probe spectroscopy, which stretch and shrink
the free energy Mexican hat potential causing oscillations. This amounts to introducing excitations that disrupt the condensate and break electron pairs. If the
time scale of the pump is faster than the intrinsic response time of the condensate and the energy from the light is sufficiently small to not entirely destroy the
condensate paired state, this process can induce oscillations in the collective modes of the condensate about a new induced equilibrium. This talk will describe a
density matrix formalism approach to solving the non-equilibrium effects of a pump-probe pulse on the superconducting condensate and the effects of different
superconducting symmetry on the response.
1 Quantum Matter Institute, University of British Columbia, Max Planck Institute for Solid State Research
9:12AM E41.00007 Character of charge carriers in a low-carrier superconductor Ag5 Pb2 O6

revealed by core-level photoemission , SOOBIN SINN, IBS-CCES, Seoul National University, KYUNG DONG LEE, CHOONG JAE
WON, Inha University, TAMIO OGUCHI, Osaka University, JI SEOP OH, HYANG KEUN YOO, CHENG-TAI KUO, IBS-CCES, Seoul National University,
MOONSUP HAN, YOUNG JUN CHANG, University of Seoul, NAMJUNG HUR, Inha University, BYEONG-GYU PARK, Pohang Accelerator Laboratory,
CHANGYOUNG KIM, HYEONG-DO KIM, TAE WON NOH, IBS-CCES, Seoul National University Identifying an element-specific orbital character of
electrons near the Fermi level is important to understand electronic properties of a metallic solid, as manifested in high-Tc superconducting cuprates in which
doped-hole and electron characters are different from each other. Photoemission spectroscopy (PES) may serve as an ideal tool for that purpose by varying
photon energies. However, in the case of a low-carrier superconductor Ag5 Pb2 O6 , distinguishing between Ag 5s and Pb 6s conduction bands is difficult by the
technique. Here, we present another method utilizing core-level PES. The Pb 4f spectrum exhibits a quite asymmetric line shape unlike the Ag 3d spectrum.
The asymmetry can be attributed to electron-hole pair excitations across the Fermi level in the Pb 6s band affected by strong local attractive Coulomb potential
due to the Pb 4f hole. However, the Pb 4f spectrum is not explained by the well-known Doniach-Sunjic line shape for a simple metal. By employing Pb 6s
PDOS from first-principle calculations, the line shape is successfully generated, thus confirming that the main charge-carrier character in Ag5 Pb2 O6 is Pb 6s
electrons.
9:24AM E41.00008 NaFe0.56 Cu0.44 As: A pnictide insulating phase induced by on-site Coulomb
interaction1 , CHRISTIAN MATT, NAN XU, BAIQING LYU, JUNZHANG MA, FEDERIKO BISTI, JIHWEY PARK, TIAN SHANG, Paul Scherrer
Institute, CHONGDE CAO, YU SONG, ANDRIY NEVIDOMSKYY, PENGCHENG DAI, Rice University, NICHOLAS PLUMB, MILAN RADOVIC, JOEL
MESOT, MING SHI, Paul Scherrer Institute In the studies of iron-pnictides, a key question is whether their bad-metal state from which the superconductivity
emerges lies in close proximity with a magnetically ordered insulating phase. Recently it was found that at low temperatures, the heavily Cu-doped NaFe1x Cux As
iron-pnictide is an insulator AFM order, similar to the parent compound of cuprates but distinct from all other iron-pnictides. Using angle-resolved photoemission
spectroscopy, we determined the electronic structure of NaFe0.56 Cu0.44 As and identified that its ground state is a narrow-gap insulator. Combining the
experimental results with DFT+U calculations reveals that the on-site Coulombic and Hunds coupling energies play crucial roles in formation of the band gap
about the chemical potential. We propose that at finite temperatures charge carriers are thermally excited from the Cu-As-like valence band into the conduction
band, which is of Fe 3d-like character. With increasing temperature, the number of electrons in the conduction band becomes larger and the hopping energy
between Fe sites increases, and finally the long-range AFM order is destroyed at T >TN . Our study provides a basis for investigating the evolution of the
electronic structure of a Mott insulator transforming into a bad metallic phase, and eventually forming a superconducting state in iron-pnictides.
1 NaFe0.56Cu0.44As: A pnictide insulating phase induced by on-site Coulomb interaction

9:36AM E41.00009 Investigation of FeSe nematic phase , SOONSANG HUH, Seoul Natl Univ, JEONGJIN SEO, Yonsei
Univ, YOONYOUNG KOH, Max Plank POSTECH center for Complex Phase Materials, YEONGKWAN KIM, KAIST, CHANGYOUNG KIM, Seoul Natl Univ
The nematic phase is believed to play an important role in iron based superconductors(IBSC). It has been argued that nematic phase is related to magnetic
spin fluctuation or/and orbital degree of freedom, but it is not yet understood. FeSe, known to have orbital order without long range magnetic order, is a unique
system to study the nematic phase To investigate the electronic structure of FeSe nematic phase, we performed angle resolved photoemission spectroscopy
(ARPES) and X-ray linear dichroism(XLD) experiments on fully detwined sample by using piezo. We report Fermi surface topology of nematic phase and its
orbital character. With XLD experiment, our results suggest Ferro orbital order exists in FeSe.
9:48AM E41.00010 Electronic structure of square planar nickelates revisited: relationship to

cuprates1 , ANTIA S. BOTANA, Argonne National Laboratory, VICTOR PARDO, Universidade de Santiago de Compostela, WARREN E. PICKETT,
University of California Davis, MICHAEL R. NORMAN, Argonne National Laboratory Based on ab initio calculations, a close connection between the
Ruddlesden Popper layered nickelates and high temperature superconducting cuprates is established. The electronic structure of La4 Ni3 O8 and La3 Ni2 O6 is
similar to that of cuprates not only in terms of filling of d-levels (close to d9 ) but also because they show Ni1+ (S=1/2)/Ni2+ (S=0) stripe ordering. The
Ni2+ ions are in a low-spin configuration (S=0) yielding an antiferromagnetic arrangement of Ni1+ (pseudo Cu2+ ) S=1/2 ions like the long-sought spin-1/2
antiferromagnetic insulator analog of the cuprate parent materials. The analogy extends further with the main contribution to the bands near the Fermi energy
coming from hybridized Ni-dx2 y2 and O-p states [1]. These results bring renewed justification that layered nickelates of this type are cuprate analog systems
that are promising for studying the interplay between structure, magnetism, and superconductivity. [1] A. S. Botana, V. Pardo, W. E. Pickett and M. R. Norman.
Phys. Rev. B 94, 081105(R)(2016)
1 Work supported by the Materials Sciences and Engineering Division, Basic Energy Sciences, Office of Science, US DOE.
10:00AM E41.00011 Effect of elastic strain on the band gaps, band alignment, and electronic
structure of epitaxial ASnO3 (A = Ca, Sr, and Ba) films and heterostructures revealed through in
situ photoemission, spectroscopic ellipsometry, and density functional theory , JOHN BANIECKI, TAKASHI
YAMAZAKI, HIROYUKI ASO, YOSHIHIKO IMANAKA, Fujitsu Laboratories, DAN RICINSCHI, Tokyo Institute of Technology The alkaline earth stannates
ASnO3 (A = Ba, Sr, and Ca) are emerging as important materials. Band gaps in stannates are remarkably dependent on volumetric strain with a decrease in
volumetric strain of 3 percent in SrSnO3 resulting in an increase in the band gap of 0.35 eV. However, little understanding of volumetric strain dependence on
the valence band (VB) electronic structure and band alignments between stannates and other oxides exits. In this talk we will examine the effect of elastic strain
on the band gaps, band alignment, and electronic structure of stannate films and heterostructures through in situ photoemission, spectroscopic ellipsometry,
scanning transmission electron microscopy with geometric phase analysis, and density functional theory. CaSnO3 (CSO), SrSnO3 (SSO) and La-doped BaSnO3
(BLSO) thin films were grown by pulsed laser epitaxy with strain control via epitaxial buffer layers. While the VB electronic structure is strain dependent VB
offsets do not vary significantly with strain, which resulted in ascribing most of the difference in band alignment to the conduction band (CB) edge. Significantly,
strain-induced tuning of CB offset differences are as large as 0.6 eV for SSO and may provide a pathway to enhance stannate-based devices.
10:12AM E41.00012 Proximity-induced superconductivity in the topological surface state of

thin Bi2 Se3 films on Nb probed by ARPES , D. FLOETOTTO, Dep. Physics, Univ. Illinois, Y. OTA, ISSP, Univ. Tokyo, Y.
BAI, C. ZHANG, Dep. Physics, Univ. Illinois, K. OKAZAKI, A. TSUDUKI, T. HASHIMOTO, ISSP, Univ. Tokyo, S. WATANABE, Tokyo Univ. Sci., C.-T.
CHEN, Chinese Academy of Science, J. N. ECKSTEIN, Dep. Physics, Univ. Illinois, S. SHIN, ISSP, Univ. Tokyo, T.-C. CHIANG, Dep. Physics, Univ.
Illinois Topological superconductors (TSCs) are of great interest, since these systems could support novel electronic states such as Majorana fermions. A
promising approach to realize TSCs is the preparation of artificial heterostructures involving a superconductor (SC) and a topological insulator (TI) in which
the superconductivity is induced into the spin- and momentum-locked topological surface state by proximity coupling. By using angle-resolved photoemission
spectroscopy, we have mapped the electronic band structure and determined the proximity-induced superconducting gaps for the simple case of prototypical TI
Bi2 Se3 on elemental s-wave SC Nb as functions of temperature and the thickness of single crystalline Bi2 Se3 films. For both the bulk and the topological surface
states coherence peaks and leading edge shifts of similar magnitude emerge at the Fermi level in the thickness rage of 4-10 QL. The study is an important
step towards a comprehensive understanding of helical Cooper pairing in Dirac surface states and the optimization of artificial topological superconductors. Our
smart, cleavage-based sample preparation technique is also applicable to other TI/SC heterostructures.
10:24AM E41.00013 Electronic Structure of ZrTe3 from Angle-Resolved Photoemission Spec-

troscopy , SHOUPENG LYU, LI YU, JIANWEI HUANG, YUXIAO ZHANG, CHENG HU, YING DING, CONG LI, GUDONG LIU, LIN ZHAO, Beijing
National Laboratory for Condensed Matter Physics, Chinese Academy of Sciences, CHENGTIAN LIN, Max Planck Institute for Solid State Research, CHUANG-
TIAN CHEN, ZUYAN XU, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, XINGJIANG ZHOU, Beijing National Laboratory for
Condensed Matter Physics, Chinese Academy of Sciences, TECHNICAL INSTITUTE OF PHYSICS AND CHEMISTRY, CHINESE ACADEMY OF SCIENCES
COLLABORATION, MAX PLANCK INSTITUTE FOR SOLID STATE RESEARCH COLLABORATION, INSTITUTE OF PHYSICS, CHINESE ACADEMY OF
SCIENCES COLLABORATION ZrTe3 has both quasi-one dimensional and quasi-two-dimensional structural components in its crystal structure. It shows not
only charge density wave (CDW), but also deserves studying the coexistence or competition between different broken-symmetry ground states. In this talk, we
will present electronic study on ZrTe3 by angle-resolved Time-of-Flight electron analyzer that can cover two-dimensional momentum space simultaneously with
high energy (1meV) and momentum resolution, Bilayer splitting feature is clearly resolved and its momentum and temperature dependence is investigated. We
will discuss on the CDW ground state and the normal state quasi-particle formation in ZrTe3 based on our measurements.
10:36AM E41.00014 High-resolution angle-resolved photoemission study of electronic struc-

ture and charge-density wave formation in HoTe3. , GUODONG LIU, CHENLU WANG, YAN ZHANG, BINGFENG HU,
DAIXIANG MOU, LI YU, LIN ZHAO, XINGJIANG ZHOU, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy
of Sciences, Beijing 100190, China, NANLIN WANG, International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, China,
CHUANGTIAN CHEN, ZUYAN XU, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China We performed
high-resolution angle-resolved photoemission spectroscopy (ARPES) measurement on high quality crystal of HoTe3, an intriguing quasi-two-dimensional rare-
earth-element tritelluride charge-density-wave (CDW) compound. The main features of the electronic structure in this compound are established by employing a
quasi-CW laser (7eV) and a helium discharging lamp (21.22 eV) as excitation light sources. It reveals many bands back folded according to the CDW periodicity
and two incommensurate CDW gaps created by perpendicular Fermi surface (FS) nesting vectors. A large gap is found to open in well nested regions of the
Fermi surface sheets, whereas other Fermi surface sections with poor nesting remain ungapped. In particular, some peculiar features are identified by using our
ultra-high resolution and bulk sensitive laser-ARPES.

Session E42 GMAG DMP DCOMP FIAP: Magnetic Materials for Semiconductor Spintronics
389 - Zeke Johnston-Halperin, Ohio State University
8:00AM E42.00001 Magnetic Anisotropy in Organic-Based Magnetic Materials , MICHAEL CHILCOTE,
MEGAN HARBERTS, Department of Physics, The Ohio State University, YU LU, Department of Chemistry, The Ohio State University, HOWARD YU,
Department of Physics, The Ohio State University, BODO FUHRMANN, KATRIN LEHMANN, Institute fr Physik, Martin-Luther-Universitt Halle-Wittenberg,
ANDREW FRANSON, Department of Physics, The Ohio State University, GEORG SCHMIDT, Institute fr Physik, Martin-Luther-Universitt Halle-Wittenberg,
EZEKIEL JOHNSTON-HALPERIN, Department of Physics, The Ohio State University Here, we present the facile synthesis of a new class of organic-based
magnetic nanostructures consisting of nanowires of vanadium tetracyanoethylene (V[TCNE]2 ) that self-assemble along the ridges of a grooved substrate. These
nanowires exhibit uniaxial magnetic anisotropy in direct contrast to the isotropic in-plane response of typical thin-films. Furthermore, the magnetic anisotropy
persists to the point of re-coalescence of the nanowires into a thin film, suggesting effects beyond simple shape anisotropy are at work. Moreover, isolated films
of the V[TCNE] analog vanadium methyl tricyanoethylene carboxylate show a temperature-dependent switch in the easy axis from in-plane to out of plane,
again suggesting underlying effects beyond shape anisotropy. These results introduce a new degree of freedom for organic-based magnetism and spintronics,
allowing for the engineering of magnetic anisotropy at nanometer length scales in a material that exhibits both robust room-temperature magnetic order and
the benefits of low cost, mechanical flexibility, and facile synthesis found in other organic materials.
8:12AM E42.00002 High Q Factor Microwave Excitations in Organic Ferrimagnet Vanadium

Tetracyanoethylene , ANDREW FRANSON, MICHAEL CHILCOTE, Ohio State Univ - Columbus, NA ZHU, XUFENG ZHANG, Yale University,
IAN FRONING, Ohio State Univ - Columbus, MICHAEL FLATTE, University of Iowa, HONG TANG, Yale University, EZEKIEL JOHNSTON-HALPERIN,
Ohio State Univ - Columbus Room temperature magnetism in organic based semiconducting materials is an increasingly active area of research due to the
growing interest in spintronic devices and next generation magnetoelectronics. Here we present an investigation into the ferromagnetic resonance and spin
wave properties of the organic-based ferrimagnetic semiconductor V[TCNE]x (x2, TCNE: tetracyanoethylene). Here we discuss V[TCNE]x films synthesized
by chemical vapor deposition on epitaxially flat, a-plane sapphire substrates that show exceptionally sharp resonant features for both ferromagnetic resonance
(FMR) and spin wave resonance studies. Films of 1 m thickness exhibit a peak to peak linewidth of 1.0 G in FMR studies and spin wave resonance studies
reveal thickness standing wave modes over a frequency range of 1 - 5 GHz with quality factors (Q) in excess of 3200 [APL 109, 082402 (2016)]. Further, we
find that extending the film thickness to 10 m further enhances the Q to over 8,000 and reveals fine structure within the standing wave spectra. These results
establish the versatility and potential of V[TCNE]x as a building block for future organic-based spintronic and magnetoelectronic devices.
8:24AM E42.00003 A New Electrically Detected Magnetic Resonance Approach: Spin Depen-
dent Charge Pumping1 , MARK ANDERS, PATRICK LENAHAN, Pennsylvania State Univ, AIVARS LELIS, U.S. Army Research Laboratory
Electrically detected magnetic resonance (EDMR) studies have provided important insight into semiconductor/insulator interface defects. However, virtually all
of these studies involve spin dependent recombination (SDR). Since SDR utilizes a recombination current, it is sensitive only to deep level defects. A new EDMR
technique, spin dependent charge pumping (SDCP), overcomes this limitation. In SDCP, a trapezoidal waveform applied to the gate cycles the Fermi level from
near the conduction to valence band edges. Interface traps are repeatedly filled and then emptied, creating a current which is sensitive to defects in most of
the band gap. The sensitivity of SDCP is very nearly field and frequency independent, allowing for a wide range of resonance field/frequency measurements.
SDCP at low resonance frequency allows for: (1) partial separation of spin-orbit coupling and hyperfine effects on magnetic resonance spectra, (2) observation
of otherwise forbidden half-field effects which make EDMR, at least in principle, quantitative, and (3) observation of Breit-Rabi shifts in superhyperfine mea-
surements. In addition, a strong SDCP response near zero magnetic field can provide some hyperfine information and EDMR-like detection without the expense
and complexity of a resonance spectrometer. We present results on 4H-SiC MOSFETs, but the approach utilized should be widely applicable to other interfaces.
1 This work at Penn State supported by the U,S, Army Research Laboratory
8:36AM E42.00004 Electrically Detected Study of Variable Range Hopping in Silicon Nitrides1
, RYAN WASKIEWICZ, MICHAEL MUTCH, PATRICK LENAHAN, Pennsylvania State University, SEAN KING, Intel Corporation Electrically detected
magnetic resonance (EDMR) offers greatly improved sensitivity over conventional electron paramagnetic resonance (EPR) studies in semiconductor/insulator
systems; in EDMR measurements, one observes EPR via changes in device currents which are spin-dependent. In our study, we observe EDMR via spin-dependent
trap assisted tunneling (SDTAT) via variable range hopping (VRH) through stoichiometric silicon nitride dielectric films. In these films, leakage current effectively
changes at resonance. In our study, we have investigated the EDMR response as a function of dielectric electric field and temperature for films of various
thicknesses. We believe that these measurements allow us to identify the defects responsible for transport in such these thin films using EDMR and to some
extent measure the distances between the defects. The separation between the defects can, at least in principle, be measured using the recently demonstrated
half-field EDMR response and we can also count total number of spins responsible for transport through dielectric films. Although we present results only on
silicon nitride thin films, we believe that the approach utilized will be widely applicable to other dielectric films in which electronic transport is of interest.
1 This
project is sponsored in part by Intel Corporation and in part by the Department of Defense, Defense Threat Reduction Agency under grant number
HDTRA1-16-0008.
8:48AM E42.00005 Magnetic field effect on the optoelectronic response of amorphous hydro-
genated silicon. , RYAN MCLAUGHLIN, DALI SUN, CHUANG ZHANG, University of Utah, EITAN EHRENFREUND, Technion University, ZEEV
VALY VARDENY, University of Utah We have studied the magneto-photoluminescence and magneto photoconductivity in amorphous hydrogenated silicon
(a-Si:H) thin films and devices as a function of temperature up to field of 5 Tesla. The magnetic field effects (MFE) are interpreted as spin mixing between
spin-singlet and spin-triplet charge pairs due to the delta-g mechanism that is based on the g-value difference between the paired electron and hole, which
directly affects the rate of radiative recombination and charge carrier separation, respectively. We found that the MFE(B) response does not form a Lorentzian
(that is expected from the delta-g mechanism) due to disorder in the film that results in a broad distribution of e-h recombination rates, which could be
extracted directly by time-resolved photoluminescence.
9:00AM E42.00006 Interfacial exchange, magnetic coupling and magnetoresistance in ultra-

thin GdN/NbN/GdN tri-layers1 , YOTA TAKAMURA, MIT, JSPS, Japan, Tokyo Tech, Japan, RAFAEL S. GONCALVES, MIT, Federal
Univ. of Viosa, Brazil, JUAN PEDRO CASCALES, MIT, ATILGAN ALTINKOK, Giresun Univ., Turkey, CLODOALDO I. L. DE ARAUJO, Federal Univ. of
Viosa, Brazil, VALERIA LAUTER, Oak ridge National Lab, JAGADEESH S. MOODERA, MIT, MIT TEAM Superconducting spin-valve structures with a
superconductive (SC) spacer sandwiched between ferromagnetic (FM) insulating layers [Li PRL 2013, Senapati APL 2013, Zhu Nat. Mat. 2016.] are attractive
since the SC and FM characteristics can mutually be controlled by the proximity effect. We investigated reactively sputtered GdN/NbN/GdN tri-layer structures
with various (SC) NbN spacer thicknesses (dNbN ) from superconducting to normal layers. Magnetoresistive behavior similar to GMR in metallic magnetic
multilayers was observed in the tri-layers with dNbN between 5-10 monolayers (ML), where thinner NbN layers did not show superconductivity down to 4.2 K.
The occurrence of GMR signal indicates the presence of a ML of FM metallic layers at the GdN/NbN interfaces. Susceptibility and transport measurements
in these samples revealed that the interface layers (ILs) are ferromagnetically coupled with adjacent GdN layers. The thickness of each of the IL is deduced to
be about 1.25 ML, and as a result for dNbN <2.5-ML the two FM layers in the tri-layer were magnetically coupled and switched simultaneously. These findings
and interfacial characterization by various techniques will be presented.
1 Work supported by NSF and ONR grants.

9:12AM E42.00007 Proximity effect and magnetic coupling in ultrathin GdN/NbN/GdN
trilayers.1 , JUAN PEDRO CASCALES SANDOVAL, MIT, YOTA TAKAMURA, MIT;JSPS,Japan;Tokyo Tech,Japan, RAFAEL S. GONCALVES,
MIT;Federal Univ.Viosa,Brazil, ATILGAN ALTINKOK, Giresun Univ., Turkey, CLODOALDO I.L. DE ARAUJO, MIT;Federal Univ.Viosa,Brazil, VALERIA
LAUTER, Oak Ridge National Lab, JAGADEESH S. MOODERA, MIT, MOODERA GROUP TEAM In general the coupling between magnetic layers is
typically controlled by the RKKY interaction through non-magnetic spacers [1]. The antagonistic character of superconductivity and ferromagnetism has drawn
much interest as to how these two states with opposing spin configurations can be controlled by the proximity effect in superconducting spintronic devices [2].
We present magnetization and transport measurements on ferromagnetic insulator (FI) and superconductor (SC) GdN/NbN/GdN trilayer structures, fabricated
by reactive sputtering at room temperature. The magnetic and transport behavior of these trilayers dramatically changed in the superconducting state of the
NbN spacer. The superconductive state was found to heavily influence the indirect coupling of the FI layers for certain FI/SC/FI thickness combinations. The
interplay between magnetism and superconductivity, along with interfacial exchange coupling play major roles on the resulting magnetic coupling which depends
on the FI thickness and FI/SC thickness ratio, producing a rich variety of effects. [1] P. Bruno, PRL 67, 2592 (1991). [2] B. Li et al., PRL 110, 097001 (2013),
K. Senapati et al., APL 103, 132406 (2013), Y. Zhu et al., Nat. Mat. 2016.
1 Work supported by Fundacion Seneca (Spain), NSF and ONR grants.
9:24AM E42.00008 Observation of large spin splitting in the conduction band of n-type fer-
romagnetic semiconductor (In,Fe)As1 , LE DUC ANH, The University of Tokyo, PHAM NAM HAI, Tokyo Institute of Technology,
MASAAKI TANAKA, The University of Tokyo Ferromagnetic semiconductors (FMSs) both with large spin-split conduction band (CB) and valence band
(VB) and with high Curie temperature (TC ) are highly desired for spintronic devices, which is not yet realized so far. Here, we report the first observation
of large spontaneous spin splitting (E =50 meV) in the CB of n-type FMS (In,Fe)As using tunneling spectroscopy in (In,Fe)As-based Esaki diodes. The
device structure consists of 50 nm-thick n+ (In,Fe)As/5 nm-thick InAs/250 nm-thick p+ InAs:Be grown on a p+ InAs(001) substrate. At small forward bias
voltages, electrons tunnel from the (In,Fe)As CB to the p+ InAs VB, thus the tunneling conductance dI/dV probes the density of states of the (In,Fe)As CB.
In the d2 I/dV 2 V curves, we clearly observe double-valley features at low temperatures, which evolve into single-valley features at temperatures above TC of
the (In,Fe)As films. This is clear evidence of the spin splitting of the (In,Fe)As CB bottom. We found that the mean-field Zener model also fails to explain
consistently the TC and E of (In,Fe)As. [1] L. D. Anh et al., Nature Communications (2016), arXiv:1609.01379.
1 Thiswork is supported by Grants-in-Aid for Scientific Research including the Specially Promoted Research, the Project for Developing Innovation
Systems of MEXT, Spintronics Research Network of Japan (Spin-RNJ), and JSPS Fellowship for Young Scientists.
9:36AM E42.00009 Complete demagnetization of (Ga,Mn)As films via electric field , HAILONG
WANG, JIANHUA ZHAO, Institute of Semiconductors, Chinese Academy of Sciences Electric field (E-field) control of magnetism is promising for decreasing
the power consumption of information processing and storage. So far, E-field manipulation of magnetism such as Curie temperature (T c) and coercivity has
been reported. However, the electric field effects on magnetism are usually very small, and the previous results are often observed near T c. In this work, we
first demonstrate the complete demagnetization of a ferromagnet via E-field. Considering the limited charge modulation ability of E-field restricted by the
breakdown voltage of dielectrics, (Ga,Mn)As films featuring lower carrier concentration than ferromagnetic metals were utilized here. Ultrathin (Ga,Mn)As films
(2 nm) showing well defined ferromagnetism were successfully fabricated by low-temperature molecular-beam epitaxy. This was achieved by combining heavily
Mn doping and post-growth annealing. More importantly, a p-type GaAs buffer was critical to maintain the ferromagnetism of ultrathin (Ga,Mn)As by avoiding
partial depletion of holes near the interface. Then ionic liquid or solid state ionic gel were used to produce huge interfacial E-field, and giant modulation of
magnetism including complete demagnetization was realized.
9:48AM E42.00010 Spectroscopic Observation of Plasmonic Polarons in a Doped Ferromag-

netic Semiconductor , J.M. RILEY, Univ of St Andrews, L. DUFFY, Univ of Oxford, M. WATSON, Diamond Light Source, L. BAWDEN, Univ of
St Andrews, F. CARUSO, C. VERDI, T. HESJEDAL, F. GIUSTINO, Univ of Oxford, M. HOESCH, Diamond Light Source, P.D.C. KING, Univ of St Andrews
Since its discovery in the 1960s, europium monoxide (EuO) has been shown to host a rich array of physical phenomena including the giant magneto-optic
Kerr and Faraday effects, anomalous Hall effect, colossal magnetoresistance under doping [1], and a massive, tuneable ferromagnetic metal-insulator transition
[2]. The Curie temperature responds sensitively to carrier doping, which can be readily controlled via substitution of Gd for Eu in epitaxial thin films. Here,
we use in-situ synchrotron-based angle-resolved photoemission spectroscopy to study the corresponding electronic structure evolution in Eu1-xGdxO grown by
molecular beam epitaxy. At low carrier densities, our measured spectral function exhibits signatures of polaron formation due to strong coupling to a bosonic
mode. Similar spectral features have recently attracted great attention in polar oxides such as TiO2 [3] and SrTiO3 [4-6] and interfacial systems such as
FeSe/SrTiO3 [7]. Unlike these systems, however, we show that it is not electron-phonon, but, rather, electron-plasmon coupling that is the dominant driver of
this effect, providing a rare observation of plasmonic polarons.[1] Phys. Rev. B 8, 2316 (1973); [2] Phys. Rev. Lett. 100, 046404 (2008); [3] Phys. Rev. Lett.
110, 196403 (2013); [4] Nat. Comms. 6, 8585 (2015); [5] Nat. Comms. 7, 10386 (2016); [6] Nat. Mat. 15, 835 (2016); [7] Nature 515, 245 (2014)
10:00AM E42.00011 Excitations and long-range-order in a crystalline ferromagnetic

semiconductor1 , MATTHEW STONE, VASILE GARLEA, Quantum Condensed Matter Division, Oak Ridge National Laboratory, BEATRICE GILLON,
ALAIN COUSSON, Laboratoire Leon Brillouin, ANDREW CHRISTIANSON, MARK LUMSDEN, STEPHEN NAGLER, Quantum Condensed Matter Division,
Oak Ridge National Laboratory, DAVID MANDRUS, Department of Materials Science and Engineering, University of Tennessee, BRIAN SALES, Materials
Science and Technology Division, Oak Ridge National Laboratory We present polarized and unpolarized neutron diffraction measurements as well as inelastic
neutron scattering measurements examining the dilute ferromagnetic semiconductor Yb14 MnSb11 . We find that the system consists of RKKY ferromagnetic
exchange coupled Mn2+ sites with nearest and next nearest neighbor exchange interactions dominating the magnetic spectrum. We observe a distribution of
negative magnetization density throughout the crystal structure with no significant negative magnetization on any single site. The extended spread of a negative
magnetization around each of the Mn ions supports a Kondo screening cloud scenario for Yb14 MnSb11 .
1A portion of this research at ORNLs High Flux Isotope Reactor and Spallation Neutron Source was sponsored by the Scientific User Facilities Division,
Office of Basic Energy Sciences, U.S. Department of Energy.
10:12AM E42.00012 Structural and optical properties of 2-dimensional magnetic semiconduc-
tor CrPS4 , CHANGGU LEE, JINHWAN LEE, Sungkyunkwan University, TAEG YEONG KO, Pohang University of Science and Technology, JUNG
HWA KIM, ZONGHOON LEE, Ulsan National Institute of Science and Technology, SUNMIN RYU, Pohang University of Science and Technology, BYUNGGIL
KANG, HUNYOUNG BARK, Sungkyunkwan University Atomically thin 2-dimensional semiconducting metal chalcogenides exhibit diverse physical properties
depending on their thickness. However, the lack of magnetism in these materials limited their expansion in more immense exploration of their properties
and applications. In this work, we report the structural and optical properties of atomically thin chromium thio-phosphate (CrPS4), which is a magnetic
semiconductor. By using polarized light, we could find strong anisotropy in its structure with 180 degree period. Comparison with the transmission electron
microscopy observation of lattice structure enables us to easily identify the crystalline orientation of the layered structure. The thickness of crystals exfoliated
down to monolayer could be further identified through Raman and photoluminescence (PL) spectroscopies. Thickness dependence of positions and intensities
of Raman shift peaks were observed depending on the excitation wavelength. The PL spectroscopy and electronic transport measurement results showed its
p-type semiconducting behavior with 1.35 eV of electronic bandgap.
10:24AM E42.00013 Orbital frustration induced unusual ordering in semiconductor alloys1 ,

KAI LIU, Fudan Univ, WANJIAN YIN, Soochow Univ, SHIYOU CHEN, East China Normal Univ, XINGAO GONG, Fudan Univ, SUHUAI WEI, Computational
Science Research Center, HONGJUN XIANG, Fudan Univ It is well known that ternary zinc-blende semiconductors are always more stable in the chalcopyrite
(CH) structure than the Cu-Au (CA) structure because CH structure has large Coulomb interaction and reduced strain energy. Surprisingly, an experimental
study showed that ZnFeSe2 alloy takes the CA order as the ground state structure, which is consistent with our density function theory (DFT) calculations
showing that the CA order has lower energy than the CH order for ZnFeSe2 . We reveal that the orbital degree of freedom of high-spin Fe2+ ion (d6 ) in the
tetrahedral crystal field plays a key role in stabilizing the CA order. First, the spin-minority d electron of the Fe2+ ion tends to occupy the dx2y 2 like orbital
instead of the d3z 2r 2 like orbital because of its large negative Coulomb energy. Second, for a nearest-neighboring Fe2+ pair, two spin-minority d electrons
with occupied dx2y 2 like orbitals in the plane containing the Fe-Fe bond has lower electronic kinetic energy. Both conditions can be satisfied in the CA ordered
ZnFeSe2 alloy, while there is an orbital frustration in the CH structure. Our results suggest that orbital degree of freedom provides a new way to manipulate
the structure and properties of alloys.
1 Work at Fudan was supported by NSFC (11374056), the Special Funds for Major State Basic Research (2012CB921400, 2015CB921700), Program for
Professor of Special Appointment (Eastern Scholar), and Fok Ying Tung Education Foundation
10:36AM E42.00014 (La,AE)(Zn,TM)AsO (AE = Ba, Sr, Ca; TM = Mn): two-dimensional

1111-type diluted magnetic semiconductors in bulk form , CUI DING, FANLONG NING, Zhejiang Univ We successfully
fabricated 1111 type bulk form diluted ferromagnetic semiconductors (DMS) with decoupled carriers and spins doping: (La,AE)(Zn,TM)AsO (AE = Ba, Sr,
Ca; TM = Mn), of which the Curie temperature TC up to 40 K. We investigated the individual influence of carriers and local moments on the ferromagnetic
ordering. We observed that no ferromagnetic order occurs with (Zn,Mn) substitution in the parent compound LaZnAsO without charge doping, but too much
carriers suppresses both Curie temperature and saturation moments. The results of muSR measurements indicate that the ferromagnetic order transition takes
place in entire volume, namely, these DMSs are bulk nature. The muSR measurements also show an universal linear trend between the static internal field
parameter as and the ferromagnetic Curie temperature TC for 1111-type system and other system of DMSs, which suggests that the exchange interaction
supporting ferromagnetic coupling in these systems has a common origin.

Session E43 GMAG DMP DCOMP: Spin Orbit Physics in Oxides II 390 - Alex Thaler, Oak Ridge
National Lab
8:00AM E43.00001 Transport properties of correlated metals: A dynamical mean field theory
perspective1 , XIAOYU DENG, Rutgers Univ Strongly correlated metals, including many transition metal oxides, are characterized by unconventional
transport properties with anomalous temperature dependence. For example, in many systems Fermi liquid behavior holds only below an extremely low temperature
while at high temperature these bad metals have large resistivity which exceeds the Mott-Ioffe-Regel (MIR) limit. Material specific calculation of these anomalous
transport properties is an outstanding challenge. Recent advances enabled us to study the transport and optical properties of two archetypal correlated oxides,
vanadium oxides and ruthenates, using the LDA+DMFT method. In V2O3, the prototypical Mott system, our computed resistivity and optical conductivity
are in very good agreement with experimental measurements, which clearly demonstrates that the strong correlation dominates the transport of this material
[4]. Furthermore by expressing the resistivity in terms of an effective plasma frequency and an effective scattering rate, we uncover the so-called hidden
Fermi liquid [1, 2, 3] behavior, in both the computed and measured optical response of V2O3. This paradigm explains the optics and transport in other
materials such as NdNiO3 film and CaRuO3. In the ruthenates family, we carried out a systematical theoretical study on the transport properties of four metallic
members, Sr2RuO4, Sr3Ru2O7, SrRuO3 and CaRuO3, which generally encapsulates the gradually structure evolution from two-dimension to three dimension.
With a unified computational scheme, we are able to obtain the electronic structure and transport properties of all these materials [5]. The computed effective
mass enhancement, resistivity and optical conductivity are good agreement with experimental measurements, which indicates that electron-electron scattering
dominates the transport of ruthenates. We explain why the single layered compound Sr2RuO4 has a relative weak correlation with respect to its siblings, which
corroborates its good metallicity. Comparing our results with experimental data, benchmarks the capability as well as the limitations of existing methodologies
for describing transport properties of realistic correlated materials. [1] Xiaoyu Deng, Jernej Mravlje, Rok Zitko, Michel Ferrero, Gabi Kotliar, Antoine Georges,
Physical Review Letters, 110, 086401 (2013). [2] Christophe Berthod, Jernej Mravlje, Xiaoyu Deng, Rok Zitko, Dirk van der Marel, and Antoine Georges,
[3] Phys. Rev. B, 87, 115109 (2013) Wenhu Xu, Kristjan Haule, and Gabriel Kotliar, Physical Review Letters, 111, 036401(2013) [4] Xiaoyu Deng, Aaron
Sternbach, Kristjan Haule, D. N. Basov, Gabriel Kotliar, Physical Review Letters, 113, 246404 (2014) [5] Xiaoyu Deng, Kristjan Haule, Gabriel Kotliar, Physical
Review Letters, 116, 256401 (2016).
1 Supported by NSF DMR-1308141

8:36AM E43.00002 Magnetic structure and anisotropic spin dynamics in Ba2 CoO4 1 , QIANG ZHANG,
Louisiana State Univ - Baton Rouge, SONGXUE CHI, FENG YE, HUIBO CAO, MASAAKI MATSUDA, Oak Ridge National Laboratory, GUIXIN CAO,
RONGYING JIN, WARD PLUMMER, JIANDI ZHANG, Louisiana State Univ - Baton Rouge Ba2 CoO4 crystallizes in a monoclinic structure with Co in
the tetrahedral environment, in contrast to the octahedral coordination of Co in BaCoO3 . Single-crystal neutron diffraction determined an antiferromagnetic
ground state with propagation vector (1/2 0 1/2), and Co spins mainly confined in the ab plane below TN = 25 K. The moment is found to be 3.42(4)
uB , pointing to the aaxis with a canting to b axis, indicating a high-spin Co4+ state in Ba2 CoO4 . Inelastic neutron scattering studies show an energy gap
2 meV, and approaches zero as temperature increases to TN , which probably results from the single-ion anisotropy of high-spin Co4+ . The spin wave spectra
show distinct dispersion along the H and Kdirections without dispersion along theL direction in the reciprocal lattice unit, indicating a strong anisotropic spin
dynamic behavior. Our findings imply that Ba2 CoO4 exhibits a low-dimensional magnetism although the crystalline structure is three dimensional.
1 Thiswork has been supported by the U.S. DOE under EPSCoR Grant No. DE-SC0012432 and US DOE, office of Basic Energy Sciences, Scientific
User Facilities Division.
8:48AM E43.00003 A Unified Description of the Electronic Structure and Dynamics in the
Doped Mott Insulator Sr2 IrO4 , DANIEL DESSAU, YUE CAO, HAOXIANG LI, XIAOQING ZHOU, Univ of Colorado - Boulder, RAJENDRA
DHAKA, Department of Physics, Indian Institute of Technology Delhi, NICHOLAS PLUMB, Swiss Light Source, Paul Sherrer Institut, QIANG WANG,
Department of Physics, University of Colorado, Boulder, TONGFEI QI, JASMINKA TERZIC, Department of Physics and Astronomy, University of Kentucky,
XIUWEN ZHANG, ALEX ZUNGER, RASEI, University of Colorado, Boulder, GANG CAO, Department of Physics, University of Colorado, Boulder An
important mission of modern condensed matter physics is to forge the link between the local high energy electronic interactions and the emergent collective
excitations at lower energies and longer wave lengths. This can be a daunting task when electrons are strongly correlated, e.g. in the evolution of the electronic
structure as a Mott insulator is doped into a Fermi liquid. We show the asymmetrical electronic structure evolution in the hole and electron-doped Mott insulator
Sr2 IrO4 using angle-resolved photoemission spectroscopy. There is a ubiquitous momentum transfer (, ) connecting the dynamically inequivalent parts of
the electronic structure near the Fermi level. By parameterizing first-principles calculations, we associate this momentum transfer with an energy scale V that
smoothly connects the electronic structure between the Mott insulator and Fermi liquid limits, allowing us to understand many novel aspects of the physics of
these materials.
9:00AM E43.00004 Terahertz circular birefringence in thin films of Sr2 IrO4 1 , THUC T. MAI, R. K.
SMITH, E. V. JASPER, M. T. WARREN, R. VALDES AGUILAR, Department of Physics, The Ohio State University, S. S. A. SEO, Department of Physics &
Astronomy, University of Kentucky Due to its similarity to La2 CuO4 , the parent compound for the high Tc superconductors, Sr2 IrO4 has been in the spotlight
of much recent research effort. Sr2 IrO4 is one of the first examples of a spin-orbit-assisted Mott insulator. It undergoes a metal to insulator transition around
240 K, coincident with antiferromagnetic ordering that is accompanied by a weak ferromagnetic moment. Motivated by a recent nonlinear optical experiment
that insinuates a magnetoelectric ground state of orbital currents in the unit cell, we investigate the circular birefringence and dichroism of THz radiation on thin
films of Sr2 IrO4 . We have developed a novel technique to generate broadband circular polarized THz pulses, and use it to probe the nature of the ground state
of Sr2 IrO4 . The THz measurements reveal a non-trivial behavior of the circular birefringence around the transition temperature and as a function of magnetic
field. We will discuss these results in the context of the magnetic structure models in Sr2 IrO4 , and of the potential implication on its point group symmetry.
1 Thework at OSU was partially supported by the Center for Emergent Materials, an NSF MRSEC, under grant DMR-1420451 and Institute for Materials
Research grant EMRG-G00019; and work at UK was supported by the NSF grant DMR-1454200
9:12AM E43.00005 Tuning Jeff =1/2 magnetism and anisotropy in Sr2 IrO4 through Ru substi-
tution , STUART CALDER, ORNL, J. W. KIM, APS, GUIXIN CAO, A. E. TAYLOR, A. F. MAY, C. CANTONI, ORNL, M. H. UPTON, Y. CHOI, D.
HASKEL, APS, M. D. LUMSDEN, A. D. CHRISTIANSON, ORNL Iridates can hosts a spin-orbit entangled ground state with Jeff =1/2 magnetic moments.
Mapping of these pseudo-spins onto several distinct crystal structures has led to the uncovering of a variety of novel properties, such as Kitaev physics and Weyl
semimetals. Sr2 IrO4 is a canonical example of a Jeff =1/2 material and much interest has focused on the predictions of unconventional superconductivity driven
by analogies to cuprates. In particular, proximity to a superconducting phase was strongly suggested by the magnetic excitation spectra which revealed striking
similarities to La2 CuO4 and was able to be described within a pure Heisenberg model consisting of spin-1/2 on a square lattice. We have investigated the series
Sr2 Ir1x Rux O4 with neutron and resonant x-ray scattering and found an evolution of magnetism from ab-plane to c-axis aligned spins [1]. Despite this change
the Jeff =1/2 moments remain robust. By probing the excitations we observed a large spin-gap (40 meV) that indicates an alteration of the magnetic anisotropy
associated with the parent. [1] S. Calder et al., PRB 92, 165128 (2015). [2] S. Calder et al., arXiv:1610.03399 (2016).
9:24AM E43.00006 Compass Impurity Model of Tb Substitution in Sr2 IrO4 1 , LONG ZHANG, FA WANG,
Peking University, DUNG-HAI LEE, University of California, Berkeley We show that upon Tb substitution the interaction between the magnetic moments on
the impurity Tb4+ ion and its surrounding Ir4+ ions is described by a compass model, i.e., Ising-like interaction favoring the magnetic moments across each
bond to align along the bond direction. Such interaction nucleates quenched magnetic vortices near the impurities and drives a reentrant transition out of the
antiferromagnetic ordered phase at low temperatures hence quickly suppresses the Neel temperature consistent with the experiment [Phys. Rev. B 92, 214411
(2015)]. As a by-product, we propose that the compass model can be realized in ordered double perovskites composed of the spin-orbital-coupled d5 ions and
the half-closed-shell f 7 ions.
1 Supported by National Key Basic Research Program of China (2014CB920902), National Natural Science Foundation of China (11374018) and DOE
Office of Basic Energy Sciences, Division of Materials Science, under Material Theory program, DE-AC02-05CH11231.
9:36AM E43.00007 Electrical and magnetic properties of Na doped Ca2 IrO4 1 , YIYAO CHEN, ASHUTOSH
DAHAL, DEEPAK SINGH, Univ of Missouri - Columbia The coexistence of strong spin-orbit coupling and electron correlation in layered iridates can lead
to the interesting Jeff =1/2 Mott state, which has been studied in perovskite-like Sr2 IrO4 and Ba2 IrO4 . Unlike its sister compound, the bulk Ca2 IrO4 exhibits
hexagonal structure, while the Ruddlesden-Popper phase tetragonal structure is thermodynamically unstable. Bulk Ca2 IrO4 has semiconducting behavior, and the
spin 1/2 Ir4+ ions carry magnetic moments. Doping Na creates electron deficiency in Ca2 IrO4 . In this talk, I will discuss electrical and magnetic measurements
on newly synthesized Na doped Ca2 IrO4 . Experimental results on single crystal Ca2 IrO4 will also be discussed.
1 The research is supported by DOE, Office of Basic Energy Sciences under grant no. DE-SC0014461.
9:48AM E43.00008 Ultrafast dynamics of hidden order in Sr2 IrO4 probed by time-resolved
nonlinear optical anisotropy , ALBERTO DE LA TORRE, JOHN HARTER, LIUYAN ZHAO, Caltech, GANG CAO, University of Kentucky,
DAVID HSIEH, Caltech The Mott insulator Sr2 IrO4 is proposed to be a spin-orbit coupled analogue of the parent compound of cuprate high temperature
superconductors. Moreover, the layered iridate has been shown to exhibit both a pseudogap and possibly d-wave superconducting phase upon doping. Recently,
rotational anisotropy optical second harmonic generation (RA-SHG) measurements have revealed the existence of an additional hidden order in this system,
which breaks both the rotational and inversion symmetries of the host lattice. Here we demonstrate the ability to drive the hidden order-disorder transition by
light using a newly developed ultrafast extension of the RA-SHG technique that enables symmetry group changes to be resolved on ultrafast timescales. We will
show that there exists a temperature dependent fluence threshold for this photo-induced phase transition and we will present a realistic model for understanding
the ultrafast switching phenomenon and subsequent relaxation dynamics.
10:00AM E43.00009 Non-Fermi surface nesting driven commensurate magnetic ordering in

Fe-doped Sr2 RuO4 . , M. ZHU, Michigan State University, K.V. SHANAVAS, University of Missouri, Y. WANG, Tulane University, T. ZOU,
Michigan State University, W.F. SUN, Tulane University, W. TIAN, V.O. GARLEA, A. PODLESNYAK, M. MATSUDA, M.B. STONE, Oak Ridge National
Laboratory, D. KEAVNEY, Argonne National Laboratory, Z.Q. MAO, Tulane University, D.J. SINGH, University of Missouri, X. KE, Michigan State University
Sr2 RuO4 , an unconventional superconductor, is known to possess an incommensurate spin density wave instability driven by Fermi surface nesting. Here we
report a new static spin density wave ordering with a commensurate propagation vector qc = (0.25 0.25 0) in Fe-doped Sr2 RuO4 , despite that the magnetic
fluctuations still persist at the incommensurate wave vectors qic = (0.3 0.3 L). First principles calculations show that Fe substitution barely changes the
nesting vector of the Fermi surface, but leads to antiferromagnetic polarization in the nearest-neighbor Ru magnetic moments. Our results imply that in addition
to the known incommensurate magnetic instability, Sr2 RuO4 is also in proximity to a commensurate magnetic tendency that can be stabilized via tuning the
local exchange interaction between Ru and dilute magnetic impurities.
10:12AM E43.00010 Suppressed magnetism in Ca2 RuO4 under applied electric currents , JOEL
BERTINSHAW, NAMRATA GURUNG, MAXIMILIAN KRAUTLOHER, ANIL JAIN, JUAN PORRAS, Max Planck Institute for Solid State Research, OSCAR
FABELO ROSA, Institut Laue-Langevin, BJ KIM, BERNHARD KEIMER, Max Planck Institute for Solid State Research The 4d-electron system Ca2 RuO4
plays host to an exciting interplay between spin-orbit coupling and electronic correlation energies that gives rise to exotic ground states and a high sensitivity to
external perturbation. Isovalent Sr-doping, hydrostatic pressure and even applied electric currents can induce dramatic changes in the exhibited electronic and
magnetic properties. Here, we use single crystal neutron diffraction with in-situ applied electric currents to show that a previously identified current induced
metal-insulator transition is linked to a modified distortion of the RuO6 octahedra and a concomitant suppression of antiferromagnetic order. These results
indicate a close correlation among the crystal lattice, electronic, and magnetic structures.
10:24AM E43.00011 Electrically tunable transport and resistive switching in doped Ca2 RuO4
, SHIDA SHEN, MORGAN WILLIAMSON, The University of Texas at Austin, GANG CAO, University of Colorado-Boulder, JIANSHI ZHOU, JOHN GOOD-
ENOUGH, MAXIM TSOI, The University of Texas at Austin We study electronic transport properties of Cr doped (2.5%) Mott insulator Ca2 RuO4 where
electric fields were previously found [1] to induce an insulator-to-metal switching with potential industrial applications. In our experiments we observe a con-
tinuous reduction in the resistivity of Ca2 RuO4 as a function of increasing electrical bias followed by an abrupt switching at higher biases. Interestingly, the
observed switching is non-destructive and requires opposite bias polarities to switch from high-to-low and low-to-high resistance states. Combination of 2-, 3-,
and 4-probe measurements provide a means to shed light on the origin of the switching and distinguish between its bulk and interfacial contributions. This
work was supported in part by C-SPIN, one of six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA, by
NSF grants DMR-1600057, DMR-1265162, and DMR-1122603, and by the King Abdullah University of Science and Technology (KAUST) Office of Sponsored
Research (OSR) under Award No. OSR-2015-CRG4-2626. [1] F. Nakamura et al., Sci. Rep. 3, 2536 (2013).
10:36AM E43.00012 Orbital and spin signatures in the ultrafast lattice vibrations of a Mott
insulator Ca2 RuO4 , MIN-CHEOL LEE, CHOONG H. KIM, INHO KWAK, Institute for Basic Science (IBS), C. W. SEO, Y. S. LEE, Chungbuk
National Univerity, C. H. SOHN, IBS, F. NAKAMURA, Kurume Institute of Technology, C. SOW, Y. MAENO, Kyoto University, E.-A. KIM, Cornell University,
T. W. NOH, IBS, K. W. KIM, Chungbuk National Univerity Only within a short period of a decade, ultrafast spectroscopy has dramatically expanded its
field in physics. Its unique ability to investigate time-resolved dynamics offers new insight into an interaction between quantum degrees of freedom, such as
charge, lattice, orbital and spin. As one of the most interesting ultrafast features, coherent phonon oscillations provide oscillation-phase resolved information
revealing a coupling of lattice to various order parameters. However, the oscillation-phase itself has been overlooked because it has been believed to be robustly
determined by generation mechanism. In this talk, I will discuss a novel response from the coherent phonon oscillation depending on the orbital and spin degrees.
Surprisingly, the orbital and spin orders in Ca2 RuO4 , one of the best known 4d Mott insulator, influence a coherent Ag phonon mode with dramatic changes of
its phase such that the oscillation even flips across the orbital order. DFT calculations and a careful inspection of the crystal structure indicate that an unusually
large antipolar distortion of apical oxygen is an essence of the orbital order and the extraordinary phase variations. We suggest that such phase observation in
the ultrafast lattice vibrations can offer a new opportunity to single out a crucial but veiled aspect of the lattice.
10:48AM E43.00013 Effective magnetic interactions in spin-orbit coupled d4 Mott insulators1

, NANDINI TRIVEDI, CHRISTOPHER SVOBODA, MOHIT RANDERIA, Ohio State Univ - Columbus Transition metal compounds with the (t2g )4
electronic configuration are expected to be nonmagnetic atomic singlets due to spin-orbit coupling for both weak and strong interactions . However, starting
with the full multi-orbital electronic Hamiltonian, we show the low energy effective magnetic Hamiltonian contains isotropic superexchange spin interactions
but anisotropic orbital interactions. By tuning the ratio of superexchange to spin-orbit coupling JSE /, we obtain a phase transition from nonmagnetic atomic
singlets to novel magnetic phases depending on the strength of Hunds coupling, the crystal structure and the number of active orbitals. Spin-orbit coupling
plays a non-trivial role in generating a triplon condensate of weakly interacting excitations at antiferromagnetic ordering vector ~k = ~
, regardless of whether the
local spin interactions are ferromagnetic or antiferromagnetic. In the large JSE / regime, the localized spin and orbital moments produce anisotropic orbital
interactions that are frustrated or constrained even in the absence of geometric frustration. Orbital frustration leads to frustration in the spin channel opening
up the possibility of spin-orbital liquids with both spin and orbital entanglement.
1 We acknowledge the support of the CEM, an NSF MRSEC, under grant DMR-1420451

Session E44 DMP: Dirac and Weyl Semimetals: Optics I 391 - Ching-Kit Chan, University of California, Los
Angeles
8:00AM E44.00001 Localized charge and current on magnetic domain walls in Weyl
semimetals1 , YASUFUMI ARAKI, AKIHIDE YOSHIDA, KENTARO NOMURA, Tohoku University Magnetic domain walls have been intensely
studied in the context of spintronics, to make use of them as carriers of information. Those in topological materials can have even more complex properties
than in normal metals and insulators, due to the spin-momentum locking nature. A Weyl semimetal, characterized by the Dirac cone structure isolated in the
momentum space, is one of the candidates. In this presentation, we show the properties of magnetic domain walls formed by localized magnetic moments in
three-dimensional Weyl semimetals. We investigate the spectrum and the wave-function structure of electronic bound states at the domain wall both analytically
and numerically, by solving the Weyl equation coupled with the domain wall texture. We find the discretized spectrum of the bound states, as a result of the
Landau quantization under an effective chiral magnetic field arising from the magnetic texture of the domain wall. The lowest Landau level among them, giving
rise to a Fermi arc around the domain wall, contributes to the electric charge and current localized at the domain wall. We propose that the localized charge
enables one to manipulate the domain-wall motion with an external electric field without any dissipation.
1 Y.A. is supported by JSPS KAKENHI Grant Number JP15H06023. K. N. is supported by JSPS KAKENHI Grant Numbers JP26400308 and
JP15H05854.
8:12AM E44.00002 Probing Weyl nodes with neutron scattering , MICHAEL BJERNGAARD, Johns Hopkins
University, United States of America, BOGDAN GALILO, Imperial College London, United Kingdom, ARI TURNER, Johns Hopkins University, United States of
America We present a general expression for the cross-section and polarization of a scattered beam of neutrons within a band description of Weyl semimetals.
This differential cross-section has features that reflect the scattering between nodes of either the same or opposite Chern numbers / spin-momentum locking.
The strength of the coupling to neutrons is determined by an anomalous magnetic moment of the Weyl electrons, which can be very strong, since it diverges
close to a topological phase transition. This coupling is anisotropic along the direction vector separating the two Weyl nodes, even when the dispersions at the
nodes themselves are isotropic, as is revealed in the cross-section.
8:24AM E44.00003 Spectroscopy of topological semimetals in electromagnetic fields using

resonant x-rays , STEFANOS KOURTIS, Boston University Angle-resolved photoemission spectroscopy (ARPES) has so far been the definitive
method for the characterization of materials as topological semimetals, via direct visualization of band touchings in the bulk and nontrivial states at the boundary.
However, several unconventional and potentially useful properties of topological semimetals appear only in sizable electromagnetic fields, which severely limit the
resolving power of ARPES. The controlled splitting of Dirac nodes to nondegenerate Weyl nodes in Dirac semimetals and the chiral anomaly in Weyl and Dirac
semimetals are important examples of such unique properties. We show how resonant inelastic x-ray scattering (RIXS) offers a viable path for the spectroscopic
detection of the aforementioned effects. By low-energy modeling of specific material candidates based on ab initio band structure calculations, we derive the
corresponding RIXS spectra and highlight the salient features stemming from topological nontriviality. The proposed measurements are within the resolving
capabilities of current instrumentation.
8:36AM E44.00004 Signatures of the chiral anomaly in phonon dynamics , PIERRE RINKEL, PEDRO L.
S. LOPES, ION GARATE, Univ of Sherbrooke Discovered in high-energy physics, the chiral anomaly has recently made way to materials science by virtue
of Weyl semimetals. Thus far, the main efforts to probe the chiral anomaly in quantum materials have concentrated on electronic phenomena. Here, we show
that the chiral anomaly can have a notable impact in phonon properties, including phonon dispersion, infrared absorption, and Raman scattering. Remarkably,
in enantiomorphic Weyl semimetals, the chiral anomaly leads to a magnetically induced effective phonon charge with an unusual and potentially measurable
resonance.
8:48AM E44.00005 Detecting Chiral Magnetic Effect by Lattice Dynamics in Weyl Semimetals1
, ZHIDA SONG, JIMIN ZHAO, ZHONG FANG, XI DAI, Chinese Academy of Sciences (CAS) In the present paper, we propose that the chiral magnetic
effect, the direct consequence of the presence of Weyl points in the band structure, can be detected by its coupling to certain phonon modes, which behave like
pseudo scalars under point group transformations. Such coupling can generate resonance between intrinsic plasmon scillation and the corresponding phonon
modes, leading to dramatic modification of the optical response by the external magnetic field, which provides a new way to study chiral magnetic effect by
optical measurements.
1 We acknowledge the supports from National Natural Science Foundation of China, the National 973 program of China (Grant No. 2013CB921700) and
the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100).
9:00AM E44.00006 Tunable Weyl Points in Periodically Driven Nodal Line Semimetals1 ,
ZHONGBO YAN, ZHONG WANG, Institute for Advanced Study, Tsinghua University Weyl semimetals and nodal line semimetals are characterized
by linear band touching at zero-dimensional points and one-dimensional lines, respectively. We predict that a circularly polarized light drives nodal line semimet-
als into Weyl semimetals. The Floquet Weyl points thus obtained are tunable by the incident light, which enables investigations of them in a highly controllable
manner. The transition from nodal line semimetals to Weyl semimetals is accompanied by the emergence of a large and tunable anomalous Hall conductivity.
Our predictions are experimentally testable by transport measurement in film samples or by pump-probe angle-resolved photoemission spectroscopy. [Reference:
Phys. Rev. Lett. 117, 087402 (2016)]
1 This work is supported by NSFC under Grant No. 11304175.
9:12AM E44.00007 Chiral Anomaly and Second Harmonic Generation in Weyl Semimetals ,
ALEXANDER ZYUZIN, Royal Institute of Technology, A.YU. ZYUZIN, Ioffe Physico-Technical Institute We study second harmonic generation in centrosym-
metric Weyl semimetal with broken time reversal symmetry. We calculate electric current density at the double frequency of propagating electromagnetic field
in the presence of applied constant magnetic field, using the method of kinetic equation for electron distribution function. We remind that second harmonic
generation in systems with inversion centre requires incident radiation with finite wave-vector, while propagating electromagnetic wave with transverse polar-
ization can not lead to the chiral anomaly. We show that applying a constant magnetic field in addition to propagating electromagnetic wave gives rise to the
observable contribution of the chiral anomaly to second harmonic generation. It is shown that the chiral anomaly contribution to second harmonic generation
in the lowest order is linearly proportional to the applied magnetic field. The limit when the chiral anomaly dominates over the Lorentz-type contribution to
second harmonic generation is discussed.
9:24AM E44.00008 Emergent Electromagnetic Induction in Weyl Semimetals , HIROAKI ISHIZUKA,
Univ of Tokyo, TOMOYA HAYATA, Chuo University, MASAHITO UEDA, NAOTO NAGAOSA, Univ of Tokyo, RIKEN CEMS Theoretical studies on the
Weyl semimetals predicts various interesting nonlinear responses to the external electromagnetic field, such as chiral magneto-electric effect and photovoltaic
effects. In many of these theories, the quantum anomaly of Weyl Hamiltonian or the spin-momentum locking take key roles. In this work, we propose a new
mechanism for the photovoltaic effect in the Weyl semimetals. We show that the adiabatic Berry phase also contribute to the photovoltaic currents in Weyl
semimetals. This phenomenon can be understood as an emergent electromagnetic induction in the momentum space. When a Weyl semimetal being irradiated
by the light, which we treat as a slowly varying field in time, it shifts the position of the nodes, leading to a cyclic motion of the Weyl node in the momentum
space, i.e., the light induces the cyclic magnetic charge current. In analogy to the electric current in the solenoids that induces magnetic field, the cyclic motion
of magnetic monopoles results in dc electric field in the momentum space; the momentum space electric field brings about electric current. In a generalized
Weyl Hamiltonian with k2 terms, the charge current is induced by incident circularly polarized lights. In Weyl semimetals with broken inversion symmetry, this
phenomenon potentially results in the photocurrent of magnitude that is experimentally observable.
9:36AM E44.00009 Illuminating the chirality of Weyl fermions , QIONG MA, SU-YANG XU, CHING-KIT CHAN,
Massachusetts Inst of Tech-MIT, CHENG-LONG ZHANG, Peking University, GUOQING CHANG, HSIN LIN, National University of Singapore, SHUANG JIA,
Peking University, PATRICK LEE, NUH GEDIK, PABLO JARILLO-HERRERO, Massachusetts Inst of Tech-MIT In particle physics, Weyl fermions (WF)
are elementary particles that travel at the speed of light and have a definite chirality. In condensed matter, it has been recently realized that WFs can arise
as magnetic monopoles in the momentum space of a novel topological metal, the Weyl semimetal (WSM). Their chirality, given by the sign of the monopole
charge, is the defining property of a WSM, since it directly serves as the topological number and gives rise to exotic properties such as Fermi arcs and the
chiral anomaly. Moreover, the two chiralities, analogous to the two valleys in 2D materials, lead to a new degree of freedom in a 3D crystal, suggesting novel
pathways to store and carry information. By shining circularly polarized light on the WSM TaAs, we illuminate the chirality of the WFs and achieve an electrical
current that is highly controllable based on the WFs chirality. Our results open up a wide range of new possibilities for experimentally studying and controlling
the WFs and their associated quantum anomalies by optical and electrical means, which suggest the exciting prospect of Weyltronics.
9:48AM E44.00010 Ultrafast control of coherent phonon oscillations in the magnetic Weyl
semimetal SrMnSb21 , CHRISTOPHER WEBER, MADISON MASTEN, THOMAS OGLOZA, Santa Clara University, JINYU LIU, ZHIQIANG
MAO, Tulane University SrMnSb2 is believed to be a Weyl semimetal. It is centrosymmetric, and has canted antiferromagnetic order that breaks time-reversal
symmetry. After exciting crystals of SrMnSb2 with short pulses of near-infrared light, we observe the coherent oscillation of several phonon modes in the range
of a few THz, and we measure the phonons frequency in both zero and high magnetic field. We use an ultrafast two-pump-one-probe experiment to distinguish
first-order (coherent) excitation of phonons from second-order (squeezed) excitation, and to control the amplitude of the oscillations. We use angle-dependent
Raman measurements to identify the symmetry of the phonon modes, and to relate them to the crystal structure. In light of our observations, we will discuss
the prospects for ultrafast control of the Weyl state in SrMnSb2 .
1 NSF DMR-1508278
10:00AM E44.00011 Temperature-tunable Fano resonance induced by strong Weyl fermion-

phonon coupling in TaAs1 , YAOMIN DAI, S. A. TRUGMAN, J.-X. ZHU, A. J. TAYLOR, D. A. YAROTSKI, R. P. PRASANKUMAR, Los
Alamos Natl Lab, B. XU, L. X. ZHAO, K. WANG, R. YANG, W. ZHANG, J. Y. LIU, H. XIAO, G. F. CHEN, X. G. QIU, IOP CAS Strong coupling between
discrete phonon and continuous electron-hole pair excitations can give rise to a pronounced asymmetry in the phonon line shape, known as the Fano resonance.
We present infrared spectroscopic studies on the recently discovered Weyl semimetal TaAs at different temperatures. Our experimental results reveal strong
coupling between an infrared-active A1 phonon and electronic transitions near the Weyl points (Weyl fermions), as evidenced by the conspicuous asymmetry in
the phonon line shape. More interestingly, the phonon line shape can be continuously tuned by temperature, which we demonstrate to arise from the suppression
of the electronic transitions near the Weyl points due to the decreasing occupation of electronic states below the Fermi level with increasing temperature, as
well as Pauli blocking caused by thermally excited electrons above the Fermi level.
1 Supported by LANL LDRD and LANL-UCRP programs.
10:12AM E44.00012 Infrared and magneto-optical spectroscopy of Cd3 As2 1 , ANA AKRAP, University
of Geneva, M. HAKL, CNRS-UGA-UPS-INSA, S. TCHOUMAKOV, Univ. Paris-Sud, Univ. Paris-Saclay, IRIS CRASSEE, University of Geneva, J. KUBA,
CNRS-UGA-UPS-INSA, M.O. GOERBIG, Univ. Paris-Sud, Univ. Paris-Saclay, C.C. HOMES, Brookhaven National Laboratory, O. CAHA, J. NOVAK, Masaryk
University, F. TEPPE, Universite Montpellier, S. KOOHPAYEH, LIANG WU, N.P. ARMITAGE, T. MCQUEEN, The Johns Hopkins University, A. NATEPROV,
E. ARUSHANOV, Academy of Sciences of Moldova, Q.D. GIBSON, R.J. CAVA, Princeton University, D. VAN DER MAREL, University of Geneva, C. FAUGERAS,
G. MARTINEZ, M. POTEMSKI, M. ORLITA, CNRS-UGA-UPS-INSA We report infrared measurements on Cd3 As2 single crystals with different orientations
and different doping levels, as well as low-magnetic field measurements of Kerr effect. The resulting optical conductivity is isotropic and independent of the
crystal direction. Linear regime of the real part of the optical conductivity qualitativelly agrees with massless particles, and is consistent with massless Kane
electrons. Two contributions may be separated in the optical conductivity in zero and finite magnetic field. We propose that these two contributions originate
from the bulk of the crystal, and a thin depletion layer.
1 Ambizione Fellowship of SNSF
10:24AM E44.00013 Magneto-Optical Signature of Massless Kane Electrons in Cd3As21 , MILAN

ORLITA, MICHAEL HAKL, BENJAMIN A. PIOT, CLEMENT FAUGERAS, GERARD MARTINEZ, MAREK POTEMSKI, LNCMI-CNRS, Grenoble, France, ANA
AKRAP, IRIS CRASSEE, DIRK VAN DER MAREL, University of Geneva, Switzerland, SERGUEI TCHOUMAKOV, MARK O. GOERBIG, LPS-CNRS, Orsay,
France, JAKUB KUBA, ONDREJ CAHA, JIRI NOVAK, CEITEC, Brno, Czech Republic, FREDERIC TEPPE, WILFRIED DESRAT, L2C-CNRS, Montpellier,
France, SEYED KOOHPAYEH, LIANG WU, N. PETER ARMITAGE, The Johns Hopkins University, USA, ALEXANDR NATEPROV, ERNEST ARUSHANOV,
Academy of Sciences of Moldova, QUINN D. GIBSON, ROBERT J. CAVA, Princeton University, USA, CHRISTOPHER C. HOMES, Brookhaven National
Laboratory, USA We report on infrared magneto-specroscopy of Cd3 As2 . The observed response clearly indicates the presence of 3D massless charge carriers.
The specific cyclotron resonance absorption in the quantum limit implies that we are probing massless Kane electrons rather than symmetry-protected 3D Dirac
particles [1]. The latter may appear at a smaller energy scale and are not directly observed in our infrared experiments. This our conclusion is fully consistent
with the simple Bodnar model developed in the past to describe the Cd3 As2 band structure [2]. References: [1] A. Akrap et al., Phys. Rev. Lett. 117, 136401
(2016) [2] J. Bodnar et al., Proc. of Narrow Gap Semicond. Conf., Warsaw, 1977, p. 311.
1 ERC MOMB (320590), TWINFUSYON (692034), Lia TeraMIR, DE-SC0012704, DE-FG02-08ER46544, W911NF-12-0461, Swiss NSF
10:36AM E44.00014 Optical spectroscopy of the half-Heusler semi-metal , DIPANJAN CHAUDHURI, De-
partment of Physics and Astronomy, Johns Hopkins University, ANA AKRAP, Department of Quantum Matter, University of Geneva, SATYA K. KUSHWAHA,
ROBERT J. CAVA, Department of Chemistry, Princeton University, DIRK VAN DER MAREL, University of Geneva, N. PETER ARMITAGE, Department of
Physics and Astronomy, Johns Hopkins University The half-Heusler compound GdPtBi is a fascinating system that has an interesting interplay between
antiferromagnetism and strong spin-orbit coupling. The proposed electronic structure of the compound is that of a zero gap semiconductor with degenerate
quadratic bands touching at point which in presence of externally applied magnetic field splits, giving rise to a pair of Weyl nodes. Evidence in favour of such
interesting crossover has been presented through the observation of a chiral anomaly in transport experiments. Additionally, a large anomalous Hall effect has
also been observed in this compound through neutron scattering experiments. In this work, we have studied high quality GdPtBi single crystals through FTIR
spectroscopy. With quadratic band touching at zero field, the compound also provides an opportunity to explore non-Fermi liquid physics as a result of large
joint density of states near the Fermi level. Moreover, in magnetic field our optical study offers the advantage of a non-contact transport measurement which
can help distinguish the true chiral anomalous effect from possible current jetting effects. Additionally, the magnetic field data can provide useful insight on the
crossover into the Weyl semi-metallic phase.
10:48AM E44.00015 Electrodynamic response of type II Weyl semimetal YbMnBi2 1 , M. CHINOTTI,

A. PAL, Dept. of Physics, ETH Zurich, C. PETROVIC, W.J. REN, Brookhaven National Lab., L. DEGIORGI, Dept. of Physics, ETH Zurich Weyl fermions
play a major role in quantum field theory but have been quite elusive as fundamental particles. Materials based on quasi two-dimensional bismuth layers were
recently designed and provide an arena for the study of the interplay between anisotropic Dirac fermions, magnetism and structural changes, allowing the
formation of Weyl fermions in condensed matter. Here, we present an optical investigation of YbMnBi2 , a representative type II Weyl semimetal, and contrast
its excitation spectrum with the optical response of the more conventional semimetal EuMnBi2 . Our comparative study allows us disentangling the optical
fingerprints of type II Weyl fermions, but also challenge the present theoretical understanding of their electrodynamic response.
1 This work was supported by the Swiss National Science Foundation (SNSF)

Session E45 DMP: Topological Materials: Synthesis and Characterization Magnetic Thin
Film 392 - Sergy Medevedev, Max Planck Institute
8:00AM E45.00001 Local optical control of ferromagnetism and chemical potential in a topo-
logical insulator1 , ANDREW L. YEATS2 , Institute for Molecular Engineering, University of Chicago The symmetry-protected surface and edge
states of topological insulators (TIs) are attractive for applications in spintronics and quantum computing. Many proposed experiments involving TI materials
require spatial control over time-reversal symmetry and chemical potential. We demonstrate rewritable micron-scale optical control of both magnetization and
chemical potential in ferromagnetic thin films of Cr-(Bi,Sb)2 Te3 grown on SrTiO3 [1]. By optically modulating the coercivity of the films, we write and erase
arbitrary patterns in their remnant magnetization, which we then image with Kerr microscopy. Additionally, by optically manipulating a space charge layer in
the underlying SrTiO3 substrates, we control the local chemical potential of the films. This optical gating effect allows us to write and erase p-n junctions in
the films, which we study with photocurrent microscopy [2]. Both effects persist for > 16 hours and may be applied simultaneously. We will present systematic
Kerr microscopy, photocurrent microscopy, and electrical transport studies of these materials, as well as various electronic and magnetic structures patterned on
them. We will discuss the prospects for using these optical phenomena to study and control the unique physics of TIs, such as 1D edge-state transport in the
quantum anomalous Hall regime.
[1] A. L. Yeats, P. J. Mintun, Y. Pan, A. Richardella, N. Samarth, D. D. Awschalom, in prep., (2016).
[2] A. L. Yeats, Y. Pan, A. Richardella, P. J. Mintun, N. Samarth, D. D. Awschalom, Science Advances 1, e1500640 (2015).
1 This work is supported in part by the ONR, AFOSR MURI, NSF, and NSF MRSEC.
2 In collaboration with P. J. Mintun, Y. Pan, A. Richardella, N. Samarth, and D. D. Awschalom.
8:36AM E45.00002 Detection of Current Induced Spin Polarization in Topological Insulators

via Four-Probe Spectroscopy , SABAN HUS, XIAOGUANG ZHANG, GIANG NGUYEN, Oak Ridge National Laboratory, YONG CHEN,
Purdue University, AN-PING LI, Oak Ridge National Laboratory Charge currents carried by the nontrivial surface states (SS) of topological insulators (TIs)
exhibit a net spin polarization due to spin-momentum locking. Electrical detection of this spin polarization usually relies on measurements with lithographically
defined contacts. However, this method has several drawbacks. First, it is difficult to detect the ratio of current carried by SS versus the coexisting bulk states
in TIs using fixed contacts. Second, the ex-situ lithographic processes used during the preparation of contacts may significantly affect the topological SS. Here
we report in-situ, spin sensitive four-probe spectroscopy measurements which address both drawbacks. In a multi-probe scanning tunneling microscopy system
a ferromagnetic probe detects the net spin accumulation on the SS of TI single crystals, while a set of four-probe spectroscopy measurement is used for a
quantitative separation of 2D and 3D conduction. Using this method we measured the density and the net spin polarization of the current carried by the SS of
pristine, as cleaved Bi2 Te2 Se single crystals. This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science
User Facility.
8:48AM E45.00003 Magnetically doped topological materials tuned by electron irradiation1 ,

ZHIYI CHEN, HAIMING DENG, SHIHUA ZHAO, INNA KORZHOVSKA, City College of New York, MARCIN KONCZYKOWSKI, Ecole Polytechnique, LIA
KRUSIN-ELBAUM, City College of New York We have recently demonstrated that irradiation of topological materials, such as Bi2 Te3 and Ca:Bi2 Se3 , with
high energy (2.5 MeV) electron beams can sweep Fermi level EF across the bulk gap to charge neutrality point (CNP) [1]. Here we show that such irradiation
technique applied to magnetically doped topological insulators (TIs) can be used to tune anomalous Hall effect (AHE). We performed irradiation experiments on
a series of Mn-doped Bi2 Te3 crystals, (Bi1x Mnx )2 Te3 , using both p- and n-type starting materials. All materials, displayed magnetic hysteresis loops consistent
with ferromagnetic order present. However, in transport the two conductivity types were found to be surprisingly different. While the p-type crystals did convert
to n-type across CNP, no trace of AHE was detected. In contrast, n-type materials showed pronounced hysteretic anomalous Hall resistance, consistent with
magnetization. In the latter case, charge density has decreased and the zero-field Hall signal increased after irradiation. We will discuss how AHE in irradiated
magnetically doped TIs can be fine tuned by electrostatic gating in the vicinity of CNP. [1]L. Zhao et al, Nat. Comm. 7, 10957 (2016)
1 Supported by NSF-DMR-1312483-MWN and NSF DMR-1420634.

9:12AM E45.00005 Low-temperature magneto-transport in topological insulator-
ferromagnetic insulator heterostructures1 , JAMES KALLY, Dept. of Physics, The Pennsylvania State University, TAO LIU,
Dept. of Physics, Colorado State University, HAILONG WANG, Dept. of Physics, The Pennsylvania State University, DANIELLE REIFSNYDER HICKEY, K.
ANDRE MKHOYAN, Dept. of Chemical Engineering and Materials Science, University of Minnesota, MINGZHONG WU, Dept. of Physics, Colorado State
University, ANTHONY RICHARDELLA, NITIN SAMARTH, Dept. of Physics, The Pennsylvania State University The spin polarized surface states of a
topological insulator (TI) have potential for topological spintronics applications wherein the surface states are used for electrically detecting and manipulating
the magnetization of a ferromagnetic (FM) material. Heterostructures that interface a TI with a FM insulator are ideal in this context since they isolate the
charge current to the topological insulator, thus allowing a clean probe of any phenomena related to spin-charge conversion between the TI surface states and
the FM material. We use molecular beam epitaxy to deposit crystalline Bi2 Se3 films on high-quality yttrium iron garnet (YIG) thin films [Wang et al., Phys.
Rev. Lett. 117, 076601 (2016)] and report on the magneto-transport properties of these heterostructures at low temperature (400 mK <T <4.2 K). Our
measurements show evidence for a magnetic coupling between the FM insulator and the TI thin film.
1 This
work was supported by C-SPIN, one of the six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and
DARPA.
9:24AM E45.00006 Observation of the Quantum-Anomalous-Hall Insulator to Anderson In-

sulator Quantum Phase Transition in Magnetic Topological Insulators1 , CUI-ZU CHANG, MITThe Penn State
University, WEI-WEI ZHAO, The Penn State University, JIAN LI, Princeton University, J.K. JAIN, CHAOXING LIU, The Penn State University, JAGADEESH
S. MOODERA, MIT, MOSES H. W. CHAN, The Penn State University The quantum anomalous Hall (QAH) effect can be considered as the quantum
Hall (QH) effect without external magnetic field, which can be realized by time reversal symmetry breaking in a topologically non-trivial system [1,2], and in
thin films of magnetically-doped TI [3]. A QAH system carries spin-polarized dissipationless chiral edge transport channels without the need for external energy
input, hence may have huge impact on future electronic and spintronic device applications for ultralow-power consumption. The observation of QAH effect has
opened up exciting new physics and thus understanding the physical nature of this novel topological quantum state, can lead to a rapid development of this
field. In this talk, we will report our recent progress about the experimental observation of a quantum phase transition from a quantum-anomalous-Hall (QAH)
insulator to an Anderson insulator by tuning the chemical potential, and finally discuss the existence of scaling behavior for this quantum phase transition.
References [1] F. D. M. Haldane, Phys. Rev. Lett. 61, 2015-2018 (1988). [2] R. Yu et al, Science 329, 61-64 (2010). [3] C. Z. Chang et al, Science 340,
167(2013); Nature Materials 14, 473(2015).
1 Work Supported by funding from NSF (DMR-1207469), NSF (DMR-0819762) (MIT MRSEC), ONR (N00014-13-1-0301), and the STC Center for
Integrated Quantum Materials under NSF grant DMR-1231319.
9:36AM E45.00007 Dimensional Crossover Induced Topological Hall Effect in a Magnetic

Topological Insulator1 , CHANG LIU, YUNYI ZANG, WEI RUAN, YAN GONG, KE HE, XUCUN MA, QIKUN XUE, YAYU WANG, Tsinghua
Univ, STATE KEY LABORATORY OF LOW DIMENSIONAL QUANTUM PHYSICS TEAM, COLLABORATIVE INNOVATION CENTER OF QUANTUM
MATTER TEAM The realization of quantum anomalous Hall effect in magnetic topological insulators (TIs) unambiguously proves the intrinsic mechanism
of anomalous Hall effect (AHE) associated with the Berry curvature in momentum space. The real space configuration of the local moments in magnetic TIs
may also have unique topological properties. The entanglement of momentum and real space topology in magnetic TI can lead to novel quantum phenomena,
such as the emergence of skyrmions. Here we report experimental investigations of Mn-doped Bi2 Te3 TI films with accurately controlled thickness grown by
molecular beam epitaxy. We found that films thicker than 5 quintuple-layer (QL) exhibit the usual AHE as commonly observed in magnetic TIs. When the
thickness is reduced to 4 QL, however, characteristic features associated with the topological Hall effect (THE) emerge. More surprisingly, the THE vanishes
again when the film thickness is further reduced to 3 QL. Theoretical calculations demonstrate that the coupling between the top and bottom surface states at
the dimensional crossover regime leads to magnetic skyrmion structure that is responsible for the THE.
1 This work is supported by NSFC and MOST of China
9:48AM E45.00008 Topological transitions induced by antiferromagnetism in a thin-film topo-

logical insulator1 , GEN YIN, QINGLIN HE, LUYAN YU, LEI PAN, KANG WANG, Univ of California - Los Angeles Ferromagnetism introduced in
topological insulators (TIs) opens a non-trivial exchange band gap, providing an exciting platform to control the topological order through an external magnetic
field. The magnetization induces a topological transition that breaks time-reversal symmetry, resulting in anomalous Hall effects. Recently, it was experimentally
shown that the surface of an antiferromagnetic (AFM) thin film can magnetize the surface Dirac fermions in a TI thin film similar to the case induced by
ferromagnetism. Here, we show that when a TI thin film is sandwiched between two antiferromagnetic layers, an unsynchronized magnetic reversal introduces
two intermediate spin configurations during the scan of the external field, resulting in a new topological phase with second Chern numbers. This topological
phase introduces two counter-propagating chiral edge modes inside the exchange gap, changing the total number of transport channels drastically when the
fermi level is close to the Dirac point. Induced by this change, the magnetoresistance of the channel presents an antisymmetric feature during the field scan.
With the the help of the high ordering temperature of AFM layers, this transport signature of the phase transition persists up to 90K experimentally.
1 This
work is supported by (i) SHINES, an EFRC by US-DOE, Office of Science, BES, SC0012670. (ii) US-NSF (DMR-1411085), (iii) ARO program
W911NF-15-1-10561, and (iv) FAME Center in STARnet, an SRC program by MARCO and DARPA.
10:00AM E45.00009 Distorted weak anti-localization in pulsed laser-deposited

Bi2 Se3 /La0.70 Sr0.30 MnO3 heterostructures , FRANK HUNTE, RAJ KUMAR, YI-FANG LEE, SANDHYARANI PUNUGUPATI,
JUSTIN SCHWARTZ, JAY NARAYAN, Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695 Topological insula-
tor/ferromagnet (TI/FM) heterostructures with broken time reversal symmetry by interface-induced magnetism are potential platforms for the observation
of novel quantum transport phenomena, magnetic monopoles and exotic quantum magneto-electric effects. One of the challenges encountered with TI/FM
heterostructures is the low Curie temperatures of the ferromagnets studied so far which limits their potential for applications in spintronic devices at
room temperature. In order to address this issue, we have grown Bi2 Se3 /La0.70 Sr0.30 MnO3 heterostructures by the method of pulsed laser deposition.
La0.70 Sr0.30 MnO3 is a strong ferromagnetic material with Tc 350 K and Bi2 Se3 is the most studied topological insulator. XRD and phi scan results show
that epitaxial thin films of Bi2 Se3 are grown on the LSMO template. Strong in-plane magnetization is confirmed by magnetometry measurements of the
Bi2 Se3 /LSMO heterostructure. Magneto-transport measurements show a distorted weak anti-localization effect with hysteretic behavior due to interface-induced
ferromagnetism in the Bi2 Se3 TI films. This work was supported, in part, by National Science Foundation ECCS-1306400.
10:12AM E45.00010 Microscopic evidence of enhanced ferromagnetism in Cr/V doped
(Bi,Sb)2Te3 thin films1 , WENBO WANG, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA,
YUNBO OU, CHANG LIU, YAYU WANG, KE HE, QI-KUN XUE, State Key Laboratory of Low Dimensional Quantum Physics, Department of Physics,
Tsinghua University, Beijing 100084, China, WEIDA WU, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
Quantum anomalous Hall effect (QAHE) was experimentally realized in a ferromagnetic topological insulator Cr-doped (Bi,Sb)2 Te3 (BST) thin film for the first
time[1]. Recently, a more robust QAHE has been observed in V-doped BST thin films, which has a much larger coercive field and higher Curie temperature
at the same doping level[2]. However, the quantization of Hall resistance in V-doped BST still occurs at extremely low temperature ( 150 mK). In order to
further enhance the QAHE temperature, we co-doped BST thin films by both Cr and V. The co-doped samples show enhanced QAHE temperature, comparing
to the end members. Our magnetic force microscopy (MFM) results reveal an improved ferromagnetism in the co-doped samples. This is consistent with the
in-situ Hall measurements, which show a steeper magnetization reversal with enhanced Hall resistance. [1] C.-Z. Chang et al., Science 340, 167 (2013). [2]
C.-Z. Chang et al., Nature Materials 14, 473477(2015).
1 This work is supported by DOE BES under award DE-SC0008147
10:24AM E45.00011 Visualizing local electronic properties of defects in magnetic topological

insulators1 , WENHAN ZHANG, Rutgers Univ, DAMIEN WEST, Rensselaer Polytechnic Institute, Y. QIU, Y.S. HOR, Missouri University of Science
and Technology, S.B. ZHANG, Rensselaer Polytechnic Institute, WEIDA WU, Rutgers Univ, WEIDA WU TEAM, S.B. ZHANG TEAM, Y.S. HOR TEAM
Quantum anomalous Hall effect (QAHE) manifests as a quantized dissipationless Hall conduction due to chiral edge state circulating along the edge of 2D
electron systems without external magnetic field. This effect relies on strong spin-orbit coupling and ferromagnetism. QAHE has been experimentally realized
in both Cr-doped and V-doped (Sb1x Bix )2 Te3 , which are magnetic topological insulators (TIs). V-doped (Sb1x Bix )2 Te3 exhibits higher Curie temperature and
much less zero-field longitudinal resistance. Despite several earlier studies on these materials, it is still unclear why V is better than Cr for QAH effect. Here we
present scanning tunneling microscopy and spectroscopy (STM/STS) studies in conjunction with first principle calculations on the local electronic properties in
both Crx Sb2 Te3 and Vx Sb2 Te3 single crystals. Preliminary STM/STS results indicate the local properties of defects strongly influence the magnetic ordering
in doped TIs, which is crucial for robust QAHE at elevated temperature.
1 This work is supported by NSF DMR-1506618 and DMR-1255607.
10:36AM E45.00012 Strong Quantum Spin Hall Effect and Topological Phase Transition in
Two-Dimensional Materials with Dirac Cones1 , YONGZHENG LUO, Department of Physics, National University of Singapore,
LEI SHEN, Engineering Science Programme, National University of Singapore, YUAN PING FENG2 , Department of Physics, National University of Singapore
Spin-orbit coupling (SOC) can open a band gap in the 2D Dirac semi-metals for the application of the quantum spin hall effect (QSH), i.e., the two-dimensional
(2D) topological insulators (TIs). The edge current of 2D TIs is topologically protected from backscattering, and thus hold great potential for applications in
spintronics and quantum information. To find strong QSH states, the way of combining the effects of SOC and fundamental symmetries has drawn much more
attention. Simultaneously, inspired by the development of graphene, seeking new 2D materials with Dirac cones as hosts of possible 2D TIs becomes more
fashionable. Via the first-principles calculations with maximally localized Wannier functions, here, we propose a general way to produce 2D TIs with strong
QSH states and demonstrate some non-trivial 2D quantum spin hall insulators by calculating the Z2 invariants and Berry curvature. Furthermore, a topological
quantum phase transition between a non-trivial QSH phase and a trivial insulating/metallic phase can be realized by strain, and also, the SOC gap can be
enhanced by strain. Thus our theoretical analysis can help searching large band gap 2D TIs.
1 Acknowledge the high performance computing cluster at CA2DMGRC of NUS

2 Corresponding Author
10:48AM E45.00013 Coupled spin-1/2 ladders as microscopic models for non-Abelian chiral
spin liquids , PO-HAO HUANG, Boston Univ, JYONG-HAO CHEN, Paul Scherrer Institute, ADRAIN FEIGUIN, Northeastern Univ, CLAUDIO CHAMON,
Boston Univ, CHRISTOPHER MUDRY, Paul Scherrer Institute We construct a two-dimensional (2D) lattice model that is argued to realize a gapped chiral
spin liquid with (Ising) non-Abelian topological order. The building blocks are spin-1/2 two-leg ladders with SU (2)-symmetric spin-spin interactions. The
two-leg ladders are then arranged on rows and coupled through SU (2)-symmetric interactions between consecutive ladders. The intra-ladder interactions are
tuned so as to realize the c = 1/2 Ising conformal field theory, a fact that we establish numerically via Density Matrix Renormalization Group (DMRG) studies.
Time-reversal breaking inter-ladder interactions are tuned so as to open a bulk gap in the 2D lattice system. This 2D system supports gapless chiral edge modes
with Ising non-Abelian excitations but no charge excitations, in contrast to the Pfaffian non-Abelian fractional quantum Hall state.

Session E46 GQI: Remote Entanglement with Superconducting Qubits 393 - Mollie Kimchi-Schwartz,
MIT Lincoln Laboratory
8:00AM E46.00001 Robust, modular entanglement of two remote superconducting qubits1 ,

SHYAM SHANKAR, Yale University Superconducting quantum circuits are a leading platform for quantum computing, however scaling up to larger size
systems is an open challenge. A potential pathway to scaling is provided by the modular quantum computing architecture. In this architecture, small modules
consisting of a few qubits and cavity modes are optimized for a specific function, separately tested and then connected in a manner that prevents cross-talk
between modules. A key primitive for this architecture is the ability to entangle two remote quantum systems that never interact directly. I will present our
recent experimental realization of remote, modular entanglement of two superconducting qubits that is robust to imperfections in the connections between
modules. Our implementation achieves an entanglement fidelity of 0.57 at a rate of 200 Hz. I will then discuss our efforts to improve the fidelity and generation
rate in order to implement entanglement distillation.
1 Work supported by: ARO, ONR, AFOSR and YINQE
8:36AM E46.00002 Three-qubit remote entanglement by joint measurement and feedback

control , SONG ZHANG, LEIGH MARTIN, K. BIRGITTA WHALEY, Univ of California - Berkeley For remote qubits, a direct non-local interaction is
generally not available, in part because the coherence of any transmitted signal is degraded by loss. In this situation, joint measurement and feedback control
nevertheless allow creation of entanglement between remote qubits. Such schemes are known for deterministic generation of Bell states, but the generalization
to larger systems has not been studied. We present such a control protocol based on the average sense local optimality (ASLO) approach for generating
entanglement in a three-qubit system without an entangling Hamiltonian. Analytical and numerical methods to enhance the generation of different types of
three-qubit entanglement are presented.
8:48AM E46.00003 Chip-to-chip entanglement of transmon qubits1 , CHRISTIAN DICKEL, SARWAN PEITER,
RAMIRO SAGASTIZABAL, NATHAN LANGFORD, BEN CRIGER, QuTech and Kavli Institute of Nanoscience, Delft University of Technology , DAVID THOEN,
AKIRA ENDO, Department of Microelectronics and Kavli Institute of Nanoscience, Delft University of Technology , ALESSANDRO BRUNO, LEONARDO
DICARLO, QuTech and Kavli Institute of Nanoscience, Delft University of Technology We realize entanglement-by-measurement of two superconducting
transmon qubits on separate 2D circuit QED chips. Two qubit-resonator pairs are tuned such that a microwave driving field bouncing successively from the two
resonators does not distinguish the two odd-parity states of the qubits [1]. Thus, a half-parity measurement is realized, projecting the qubits onto the |00i state,
the |11i state or the odd subspace. We use it to project an initial superposition state to a Bell state. The entanglement-by-measurement dynamics are verified
via quantum state tomography. Conditioning the post-measurement state on the odd-subspace measurement outcome shows clear signatures of entanglement.
Engineering the time-dependent resonator driving fields can reduce the distinguishability within the odd subspace, improving the entanglement. This scheme
enables linking up 2D circuit QED processors in a quantum network. [1] N. Roche et al., Phys. Rev. Lett. 112, 170501 (2014)
1 Research
funded by the Netherlands Organisation for Scientific Research (NWO), the Dutch Foundation for Fundamental Research on Matter (FOM),
and the ERC Synergy grant QC-lab.
9:00AM E46.00004 Hardware-efficient Bell state preparation using Quantum Zeno Dynamics
in superconducting circuits. , EMMANUEL FLURIN, MACHIEL BLOK, SHAY HACOHEN-GOURGY, LEIGH S. MARTIN, WILLIAM
P. LIVINGSTON, ALLISON DOVE, IRFAN SIDDIQI, Quantum Nanoelectronics Laboratory,Department of Physics, University of California, Berkeley By
preforming a continuous joint measurement on a two qubit system, we restrict the qubit evolution to a chosen subspace of the total Hilbert space. This extension
of the quantum Zeno effect, called Quantum Zeno Dynamics, has already been explored in various physical systems such as superconducting cavities, single
rydberg atoms, atomic ensembles and BoseEinstein condensates. In this experiment, two superconducting qubits are strongly dispersively coupled to a high-Q
cavity ( ) allowing for the doubly excited state |11i to be selectively monitored. The Quantum Zeno Dynamics in the complementary subspace enables us
to coherently prepare a Bell state. As opposed to dissipation engineering schemes, we emphasize that our protocol is deterministic, does not rely direct coupling
between qubits and functions only using single qubit controls and cavity readout. Such Quantum Zeno Dynamics can be generalized to larger Hilbert space
enabling deterministic generation of many-body entangled states, and thus realizes a decoherence-free subspace allowing alternative noise-protection schemes.
9:12AM E46.00005 Robust quantum state transfer without impedance matching , MENGZHEN
ZHANG, CHANGLING ZOU, LIANG JIANG, Yale University Quantum state transfer is essential for building scalable quantum networks. Utilizing the ability
of transferring quantum states between different frequency domains, people can combine the advantages of microwave and optical quantum processing and
communication units. Many protocols aimed at achieving perfect continuous variable quantum state transfer are based on impedance matching condition,
which is not always available in practical experiments and is usually constrained by bandwidth of the device. We come up with a new perfect state transfer
scheme without this limitation. By utilizing squeezed modes, homodyne measurement and feedforward, we show perfect quantum state transfer is almost always
achievable for an arbitrary linear unitary transformation process. We find this protocol is robust against practical imperfections and can be applied to various
kinds of bosonic coupling systems.
9:24AM E46.00006 Deterministic Creation of an Inter-Chip Bell State without Feedback , JAMES
WENNER, C. NEILL, Z. CHEN, B. CHIARO, A. DUNSWORTH, B. FOXEN, C. QUINTANA, University of California, Santa Barbara, JOHN M. MARTINIS,
Google and University of California, Santa Barbara, GOOGLE QUANTUM HARDWARE TEAM Creating Bell states between qubits on separate chips
deterministically and without feedback requires the transfer of quantum states via a traveling photonic mode. Efficient transfer requires a shaped release to
the photonic mode and managing the capture of this mode to minimize reflections. We implement this using 5GHz coplanar resonators on separate chips with
tunable coupling to an inter-chip transmission line. We characterize the device coherence and demonstrate the ability to release a single-frequency shaped pulse
into the transmission line and efficiently capture a shaped pulse. By combining these, we transfer single qubit states along with the single-qubit half of a Bell
state with optimally-shaped transfer waveforms. We achieve a 68% fidelity for the inter-chip Bell state. This inter-chip entanglement will allow for quantum
computation using more qubits beyond what fits on a single chip.
9:36AM E46.00007 Schrodingers catapult I: coherent launch of multi-photon cavity states ,

C. AXLINE, W. PFAFF, L. D. BURKHART, U. VOOL, P. C. REINHOLD, L. FRUNZIO, L. JIANG, M. H. DEVORET, R. J. SCHOELKOPF, Yale University
Quantum networks are a powerful paradigm for managing complexity in quantum information processing. Here we present a circuit QED tool to control
the exchange of quantum information in such a network, dubbed Schrodingers catapult. It enables rapid conversion between complex, multi-photon states
prepared in a cavity memory and a propagating output mode. Enabled by four-wave mixing in a single Josephson junction, this conversion rate is tunable up to
three orders of magnitude faster than the intrinsic memory decay rate. In addition to such a large on/off ratio, we show that the mapping of cavity states to
traveling states is faithful and state-independent. Amplitude and phase control of the conversion process anticipates the capture of propagating states using a
reciprocal module.
9:48AM E46.00008 Schrodingers catapult II: entanglement between stationary and flying
fields , W. PFAFF, C. AXLINE, L. BURKHART, U. VOOL, P. REINHOLD, L. FRUNZIO, L. JIANG, M. DEVORET, R. SCHOELKOPF, Yale University
Entanglement between nodes is an elementary resource in a quantum network. An important step towards its realization is entanglement between stationary
and flying states. Here we experimentally demonstrate entanglement generation between a long-lived cavity memory and traveling mode in circuit QED. A
large on/off ratio and fast control over a parametric mixing process allow us to realize conversion with tunable magnitude and duration between standing and
flying mode. In the case of half-conversion, we observe correlations between the standing and flying state that confirm the generation of entangled states. We
show this for both single-photon and multi-photon states, paving the way for error-correctable remote entanglement. Our system could serve as an essential
component in a modular architecture for error-protected quantum information processing.
10:00AM E46.00009 Temporal shaping of quantum states released from a superconducting

cavity memory , L. BURKHART, C. AXLINE, W. PFAFF, C. ZOU, M. ZHANG, A. NARLA, L. FRUNZIO, M.H. DEVORET, L. JIANG, R.J.
SCHOELKOPF, Yale University State transfer and entanglement distribution are essential primitives in network-based quantum information processing. We
have previously demonstrated an interface between a quantum memory and propagating light fields in the microwave domain: by parametric conversion in a
single Josephson junction, we have coherently released quantum states from a superconducting cavity resonator into a transmission line. Protocols for state
transfer mediated by propagating fields typically rely on temporal mode-matching of couplings at both sender and receiver. However, parametric driving on a
single junction results in dynamic frequency shifts, raising the question of whether the pumps alone provide enough control for achieving this mode-matching.
We show, in theory and experiment, that phase and amplitude shaping of the parametric drives allows arbitrary control over the propagating field, limited only by
the drives bandwidth and amplitude constraints. This temporal mode shaping technique allows for release and capture of quantum states, providing a credible
route towards state transfer and entanglement generation in quantum networks in which quantum states are stored and processed in cavities.
1. [this talk] K Chou Deterministic teleportation of a two-qubit quantum gate in circuit QED: Part 1
2. J Z Blumoff: Deterministic teleportation of a two-qubit quantum gate in circuit QED: Part 2
10:12AM E46.00010 Determin
Part 1 , K CHOU, J Z BLUMOFF, C S WANG,
important consideration for scaling quantum informati
is simplified in a modular architecture, where isolated
of quantum links. To effect a quantum algorithm usi
entangled pair as a resource, high-fidelity local operat
we have fulfilled these requirements in a circuit QED
qubits are encoded in the states of two harmonic osci
3. C S Wang: Towards entanglement purification in circuit QED teleported CNOT operation.
Deterministic teleportation of a two-qubit quantum gate in circuit QED: Part 1

and before the talk entitled
Towards entanglement purification in circuit QED
10:24AM E46.00011 Deterministic teleportation of a two-qubit quantum gate in circuit QED:

Part 2 , J Z BLUMOFF, K CHOU, C S WANG, P REINHOLD, L FRUNZIO, M H DEVORET, L JIANG, R J SCHOELKOPF, Yale University A
modular architecture of superconducting circuit QED devices has been proposed as a path towards scalable quantum information processing. In this approach,
the quantum computer consists of small, well-understood quantum registers that are networked through a limited number of quantum links. Gates via these
links can be performed by quantum teleportation, requiring an ancillary entangled pair as a resource, high-fidelity local operations within the registers and
measurements of the ancillary qubits, and real-time feedback. In our work, we have fulfilled these requirements in a circuit QED system to implement a CNOT
operation between two qubits which do not directly interact, where the qubits are encoded in the states of two harmonic oscillators. In this second of two talks,
we discuss our experimental results and outlook.
10:36AM E46.00012 Towards entanglement purification in circuit QED , C S WANG, J Z BLUMOFF, K

CHOU, P REINHOLD, L FRUNZIO, M H DEVORET, L JIANG, R J SCHOELKOPF, Yale University An attractive approach toward scaling a quantum
computer is the modular architecture, where isolated registers containing a few well-controlled degrees of freedom are connected through a limited number of
quantum links. These links enable gates between registers via teleportation, a protocol which requires an inter-register entangled pair as a resource. If these links
are of lower quality, we can still create a high-fidelity entangled pair by utilizing entanglement purification. We will discuss our implementation for purification
of entanglement between qubits encoded in the state of two non-interacting superconducting cavities. In this talk, we describe the experimental protocol and
report our results toward realizing such a scheme.
10:48AM E46.00013 Remote entanglement stabilization for modular quantum computing1 ,

NICOLAS DIDIER, Inria Paris, S. SHANKAR, Department of Applied Physics, Yale University, M. MIRRAHIMI, Inria Paris and Department of Applied Physics,
Yale University Quantum information processing in a modular architecture requires to distribute and stabilize entanglement in a qubit network. We present
autonomous entanglement stabilization protocols between two qubits that are coupled to distant cavities. The cavities coupling is mediated and controlled
via a three-wave mixing device that generates either a delocalized mode or a two-mode squeezed state between the remote cavities depending on the pump
frequency. Local drives on the qubits and the cavities steer and maintain the system to the desired qubit Bell state. We show that these reservoir-engineering
based protocols stabilize entanglement in presence of qubit-cavity asymmetries and losses. Most spectacularly, even a weakly-squeezed state can stabilize a
maximally entangled Bell state of two distant qubits through entanglement accumulation.
1 This
research was supported by the Agence Nationale de la Recherche under grant ANR-14-CE26-0018, by Inrias DPEI under the TAQUILLA associated
team and by ARO under Grant No. W911NF-14-1-0011.

Session E47 GMAG DMP FIAP: Frontiers in Magnetic Imaging 394 - Barry Zink, University of Denver
8:00AM E47.00001 Local X-ray Magnetic Circular Dichroism of Fe/Cu(111) using Synchrotron
STM1 , HAO CHANG, Ohio University / Advanced Photon Source (APS), Argonne National Lab, ANDREW DILULLO, Center for Nanoscale Materials
(CNM), Argonne National Lab, NOZOMI SHIRATO, CNM, Argonne National Lab, MARVIN CUMMINGS, APS, Argonne National Lab, HEATH KERSELL,
Ohio University / CNM, Argonne National Lab, DANIEL ROSENMANN, CNM, Argonne National Lab, DEAN MILLER, Electronic Microscopy Center, Argonne
National Lab, JOHN FREELAND, APS, Argonne National Lab, SAW-WAI HLA, Ohio University / CNM, Argonne National Lab, VOLKER ROSE, APS,
Argonne National Lab Synchrotron X-ray Scanning Tunneling Microscopy (SX-STM) combines two of the most powerful materials characterization methods;
synchrotron X-ray and STM, and it has a great potential to revolutionize X-ray chemical imaging at the atomic limits. Here, we use SX-STM to study the x-ray
magnetic circular dichroism (XMCD) on the Fe L2 and L3 edges of a thin iron film deposited on Cu (111) surface in room temperature. Polarization dependent
x-ray absorption spectra have been obtained through a specially fabricated tip that captures photo-electrons. Unlike conventional spin-polarized STM, x-ray
excitations provide magnetic contrast even with a non-magnetic tip. Intensity changes in the photo-excited current indicate chemical variations within a single
magnetic Fe domain thereby opening up exciting opportunities to study local magnetic properties of materials using the SX-STM-XMCD method.
1 DOE: DE-AC02-06CH11357, DOE: DE-FG02-09ER16109, OU-CMSS

8:12AM E47.00002 Magnetic Order In Metallic Copper Induced By Proximity To Cobalt: A
Detailed X-Ray Spectromicroscopy Study , HENDRIK OHLDAG, SLAC National Accelerator Laboratory, ZHAO CHEN, Stanford
University, SOHRAB REDJAI SANI, ANDREW D. KENT, New York University, ROOPALI KUKREJA, ERIC E. FULLERTON, UC San Diego, STEFANO
BONETTI, Stockholm University, TYLER CHASE, Stanford University, HERMANN DURR, JOACHIM STOHR, SLAC National Accelerator Laboratory We
observe localized, magnetic 3d Cu states in Co/Cu alloys using high resolution X-Ray Absorption Spectroscopy (XAS) and X-Ray Magnetic Circular Dichorism
(XMCD) spectroscopy at the Copper L3 resonance. We show that increased Co concentration in our alloy leads to three spectroscopic effects consistent with
these localized Cu states: (1) down-wards shift of the Cu L3 XAS peak by 0.5eV relative to the Cu L3 XMCD peak, resulting in the alignment of these two
peaks, (2) nonlinear narrowing of the XAS peak, and (3) merging of the satellite d-to-s Cu L3 transitions peaks in both the XAS and XMCD channels. We
compare our results to XAS spectra taken of multilayered samples, and show that our alloyed Cu atoms behave analogously to Cu atoms near a Cu/Co interface.
Our results thus provide novel, key insight into the behavior of Cu when placed near a ferromagnetic interface, which is crucial for modern spintronics research
where Cu is not only often used as a spacer in F/N/F multilayer devices, but also is often tuned to such low thicknesses that interfacial effects begin to dominate
the physics. References: R. Kukreja et al., Phys. Rev. Lett. 115, 096601 (2015); M. G. Samant et al., Phys. Rev. Lett. 72, 1112 (1994); O. Karis et al., Phys.
Rev. B 62, R16239 (2000); J. Stoehr and H. C. Siegmann, Magnetism: From Fundamental to Nanoscale Dynamics (Springer, 2006).
8:24AM E47.00003 Measurement of ultrafast magnetization dynamic in iron, using a novel

imaging spin detector, in combination with a compact pulsed VUV source1 , RAFAEL GORT, KEVIN
BUHLMANN, ANDREAS VATERLAUS, YVES ACREMANN, ETH - Zurich As ultrafast demagnetization is partially a spin transport effect, the continuously
growing field of spintronics is related to femtosecond magnetization dynamics. Energy resolved photoemission experiments in principle provide the possibility for
direct observation of the electrons that contribute to the macroscopic magnetization. However, for a long time spin detectors have not been efficient enough
for spin and time resolved electron spectroscopy of the entire valence band. The development of imaging spin detectors increase the detection efficiency by
several orders of magnitude compared to the well-known Mott spin detector. A spin detector has been developed, where spin selectivity is achieved by low
energetic electron scattering at a Iridium crystal. In addition, a very compact and stable high harmonic source has been designed, with the goal of delivering
short VUV pulses for just one single harmonic of the driving laser. We present first measurements of spin and time resolved photoemission spectra of ultrafast
demagnetization in iron. We intend to compare the spin dynamics of electrons at the Fermi energy to the laser-induced change of the exchange splitting. This
will lead to deeper insights into transport phenomena within the valence band.
1 Swiss National Science Foundation
8:36AM E47.00004 THz magneto-optic study of a clean and a bond-disordered S = 1 quantum

magnet DTN , DAN HUVONEN, URMAS NAGEL, TOOMAS ROOM, National Institute of Chemical Physics and Biophysics, Tallinn, Estonia, KIRILL
POVAROV, ERIK WULF, ANDREY ZHELUDEV, Neutron Scattering and Magnetism, Laboratory for Solid State Physics, ETH Zurich, Zurich, Switzerland
We report THz absorption spectroscopy results from 3 to 40 cm1 (0.09 to 1.2 THz) for a spin-1 quantum magnet NiCl2 4SC(NH2 )2 (DTN) and its magnetic
bond-disordered derivate Ni(Cl0.87 Br0.13 )2 4SC(NH2 )2 (DTNX) at temperatures down to 0.3 K in magnetic fields from 0 to 12 T. In DTN the single optically
active mode at 9 cm 1 in zero field corresponds to the top of the magnon band excitation. In DTNX, an additional broad feature is observed at about 1.5 cm1
above the 9 cm1 mode in agreement with the recent inelastic neutron scattering data [PRB92, 024429, (2015)]. Both modes undergo Zeeman splitting in
magnetic field with similar g-factors, but the weak mode loses intensity as the systems order antiferromagnetically in 2 T at 0.3 K. We are able to resolve several
modes around 15 cm1 in the ordered phase, which above ordering temperature merge into the broad mode reported earlier by ESR. As DTNX approaches the
second critical field 11.5 T of the induced ferromagnetic transition at 0.3K, an additional mode, not present in DTN, emerges at 14 cm1 . These new data
assist in constructing a detailed microscopic Hamiltonian for DTN and will be discussed in the context of Bose glass physics reported for DTNX.
8:48AM E47.00005 Scanning-SQUID investigation of spin-orbit torque acting on yttrium iron

garnet devices1 , AARON J. ROSENBERG, Stanford University, COLIN L. JERMAIN, SRIHARSHA V. ARADHYA, Cornell University, JACK T.
BRANGHAM, Ohio State University, KATJA C. NOWACK, Cornell University, JOHN R. KIRTLEY, Stanford University, FENGYUAN YANG, Ohio State
University, DANIEL C. RALPH, Cornell University, KATHRYN A. MOLER, Stanford University Successful manipulation of electrically insulating magnets,
such as yttrium iron garnet, by by current-driven spin-orbit torques could provide a highly efficient platform for spintronic memory. Compared to devices fabricated
using magnetic metals, magnetic insulators have the advantage of the ultra-low magnetic damping and the elimination of shunting currents in the magnet that
reduce the torque efficiency. Here, we apply current in the spin Hall metal -Ta to manipulate the magnetic orientation of micron-sized, electrically-insulating
yttrium iron garnet devices. We do not observe spin-torque switching even for applied currents well above the critical current expected in a macrospin switching
model. This suggests either inefficient transfer of spin torque at our Ta/YIG interface or a breakdown of the macrospin approximation.
1 Thiswork is supported by FAME, one of six centers of STARnet sponsored by MARCO and DARPA. The SQUID microscope and sensors were
developed with support from the NSF-sponsored Center NSF-NSEC 0830228, and from NSF IMR-MIP 0957616
9:00AM E47.00006 Off-Resonant, Broadband Paramagnetic Resonance Spectroscopy via NV

Centers in Diamond , CAROLA M. PURSER, VIDYA P. BHALLAMUDI, NICOLAS SCOZZARO, CHRIS S. WOLFE, P. CHRIS HAMMEL, Ohio
State Univ - Columbus Nitrogen-Vacancy (NV) centers in diamond are attractive probes for ultrasensitive, room temperature, optically detected magnetic
resonance at the nanoscale. Coherent pulsed magnetic resonance manipulation of an NV center spin enables sensitive target spin spectroscopy. We have
detected the hyperfine spectrum of substitutional nitrogen (P1) centers in diamond over a broad field-frequency range using simple continuous-wave NV
magnetic resonance. In contrast to previous work [1-2], we are able to measure the paramagnetic electron spin resonance spectra over a broad field-frequency
range and far from level crossings of the NV and P1 spins. We report on progress towards understanding the physical mechanisms underlying this phenomenon.
We modify the NV-P1 dipole coupling strength by changing the doping concentrations and measure this strength independently using pulsed magnetic resonance
techniques. We show how the effect depends on the orientation of the external field relative to the NV axis. [1.] H.-J. Wang, C.S. Shin, S.J. Seltzer, C.E.
Avalos, A. Pines and V.S. Bajaj, Nat. Comm. 5, 4135 (2014). [2.] L.T. Hall, P. Kehayias, D.A. Simpson, A. Jarmola, A. Stacey, D. Budker and L.C.L.
Hollenberg, Nat. Comm. 7, 10211 (2016).
9:12AM E47.00007 Control and Local Measurement of the Spin Chemical Potential in a Mag-
netic Insulator , CHUNHUI DU, TOENO VAN DER SAR, TONY ZHOU, Department of Physics, Harvard University, PRAMEY UPADHYAYA,
Department of Physics and Astronomy, University of California, Los Angeles, FRANCESCO CASOLA, HUILIANG ZHANG, Harvard-Smithsonian Center for
Astrophysics, MEHMET ONBASLI, CAROLINE ROSS, Department of Materials Science and Engineering, Massachusetts Institute of Technology, RONALD
WALSWORTH, Harvard-Smithsonian Center for Astrophysics, YAROSLAV TSERKOVNYAK, Department of Physics and Astronomy, University of California,
Los Angeles, AMIR YACOBY, Department of Physics, Harvard University In recent decades, a large scientific effort has focused on harnessing spin transport
for providing insights into novel materials and low-dissipation information processing. We introduce single spin magnetometry based on nitrogen-vacancy (NV)
centers in diamond as a new and generic platform to locally probe spin chemical potential which essentially determines the flow of spin currents. We use this
platform to investigate magnons in a magnetic insulator yttrium iron garnet (YIG) on a 100 nanometer length scale. We demonstrate that the local magnon
chemical potential can be systematically controlled through both ferromagnetic resonance and electrical spin excitations, which agrees well with the theoretical
analysis of the underlying multi-magnon processes. Our results open up new possibilities for nanoscale imaging and manipulation of spin-related phenomena in
condensed matter systems.
9:24AM E47.00008 Field noise near ferromagnetic films. , ROBERT MCMICHAEL, HAU-JIAN LIU, NIST Center for
Nanoscale Science and Technology, SEUNGHA YOON, NIST Center for Nanoscale Science and Technology and Maryland Nanocenter, University of Maryland
Thermally driven magnetization fluctuations can be viewed as a nuisance noise source or as interesting physics. For example, mag noise in a field sensor
may set the minimum detectable field of that sensor. On the other hand, the field noise spectrum reflects the dynamics of the magnetic components, which
are essential for device operation. Here, we model the field noise spectrum near the surface of a magnetic film due to thermal spin waves, and we calculate its
effect on the T1 relaxation rate of a nearby nitrogen-vacancy (NV) center spin[1]. The model incorporates four components: the spin wave dispersion of the
magnetization in a finite-thickness film, thermal excitation of spin waves, the coupling geometry between waves in the film and an external point dipole and
finally, the relaxation dynamics of the NV spin. At a distance of 100 nm above a 50 nm thick permalloy film, we find that the strongest stray fields are along
the film normal and parallel to the magnetization, on the order of 1 mA m1 Hz1/2 or 1 nT Hz1/2 , yielding relaxation times on the order of 10 s. The
spin wave field noise can dominate the intrinsic relaxation, (T1 1 ms) of the NV center spin. [1] T. van der Sar, et al., Nat. Commun. 6, 7886 (2015).
9:36AM E47.00009 Is MOKE a Viable Method for Probing Spin Hall Effect in Metals?. ,
YUDAN SU, HUA WANG, JIE LI, CHUANSHAN TIAN, RUQIAN WU, XIAOFENG JIN, Y.R. SHEN, Department of Physics, Fudan University In a recent
publication, vant Erve et al. (Appl. Phys. Lett. 104, 172402(2014)) reported observation of the magneto-optical Kerr effect (MOKE) from the spin Hall effect
(SHE) in beta-tungsten (-W) and platinum (Pt) films. This is most interesting, as it would provide an alternative means to probe SHE in metals. However,
despite repeated attempts on different samples, we were unable to find a true SHE-induced MOKE signal from -W and Pt. Both our theoretical estimate and
experimental results indicate that the MOKE signal from SHE in metals ought to be very weak, below the detection limit of currently available MOKE setups.
The false MOKE signal observed by vant Erve et al. likely came from the unbalanced ac heating effect.
9:48AM E47.00010 Probing the spin-dynamics in reentrant spin-glass phase with giant
magnetoimpedance1 , F.L.A. MACHADO, P.R.T. RIBEIRO, S.M. REZENDE, Departamento de Fisica, UFPE, 50670-901 Recife-PE, Brazil, E.
DAN DAHLBERG, School of Physics and Astronomy, UMN, Minneapolis, MN 55455, USA In a relatively narrow concentration range amorphous FeZr alloys
undergo a phase transition from a ferromagnet state to a spin-glass phase at low temperatures. To investigate the high frequency dynamics of this reentrant
transition we have used measurements of the giant magnetoimpedance (GMI). In general the GMI is a measurement of the transverse magnetic permeability,
T , as a function of temperature, T , and frequency, f , through their relation to the skin-depth (= [/f T ]1/2 ). In our recent work [Appl. Phys. Lett. 109,
102404 (2016)], the GMI was used to explore the relation between the scaling-law of the relaxation time, , ( = 1/f ) and the reduced freezing temperature
(t = 1 Tf /TG ) in the MHz f -regime for a Fe90 Zr10 sample with a TG of 14.0 K. We will review this work and present GMI and ac data for a Fe91 Zr9
sample with TG equal to 38.4 K. For the Fe91 Zr9 sample it was found that the product of the critical exponents z (= 7.8) is comparable to the Fe90 Zr10
sample (= 7.4) despite the different values of TG . We conclude the alloys belong to the short-range Ising class of universality up to the MHz f -regime.
1 Supported by CNPq, FACEPE, APS, ONR and DOE.
10:00AM E47.00011 Anisotropic spin-relaxation in mesoscopic copper wires , FATIH KANDAZ, Department
of Physics and Astronomy, University of Delaware, CHAO ZHOU, Department of Physics, Fudan University, YUNJIAO CAI, CHUAN QIN, Department of
Physics and Astronomy, University of Delaware, MENGWEN JIA, Department of Physics, Fudan University, ZHE YUAN, Department of Physics, Beijing
Normal University, YIZHENG WU, Department of Physics, Fudan University, YI JI, Department of Physics and Astronomy, University of Delaware Spin-
orbital (SO) effects play important roles in spintronics. The SO effects not only generate spin currents and spin torques, but also provide ways to modulate
and control spin currents. However, SO effects induce higher rates of spin relaxation and therefore lead to shorter spin-relaxation length in materials, which is
incompatible with the general desire for a longer spin-relaxation length to transport a spin current over distance. We demonstrate that substantial SO effects
and a long spin diffusion length can coexist in a mesoscopic Cu channel. Anisotropic spin signals are observed in nonlocal spin valves. The spin signals are higher
when the spins are aligned parallel to the Cu channel and lower when aligned perpendicular to it. The percentage of the anisotropic change increases with Cu
channel length between the spin injector and detector, indicating that the Cu spin-relaxation length is anisotropic. The anisotropic differences of spin-relaxation
lengths, estimated from two sets of samples, are 5% and 9%. The experiments can be explained by Rashba effects on the surfaces of Cu channels. The spin-flip
probabilities of surface scatterings are larger for spins perpendicular to the surface than for spins parallel to it.
10:12AM E47.00012 Resistivity tensor in Permalloy films by modified van der Pauw method ,
SNORRI INGVARSSON, MOVAFFAQ KATEB KATESHAMSHIR, CLEMENS SCHEUNER, Science Institute, Univ. of Iceland We have applied a modified
van der Pauw four point measurement method to measure the resistivity in thin ferromagnetic films of sputter deposited Permalloy (Ni80 Fe20 ). Adding a fifth
contact point allows determination of the full 2 2 in-plane resistivity tensor. We did a series of measurements, at zero field, with a saturation field applied
along the easy axis and saturation along the hard axis of films in the range between 10 and 250 nm thick. From the results we can confirm that the principle
resistivity axes are aligned with the magnetic easy and hard axes, that were set by the growth conditions (affected both by the deposition angle and in situ
applied magnetic field). We also extract the anisotropic magnetoresistance, that starts dropping significantly for films thinner than about 50 nm, in reasonable
agreement with other studies. We also investigated magnetic anisotropy and coercivity for these films. The coercivity remains relatively stable around 1 Gauss,
while the anisotropy field is stable for the thicker films in the range between 50-250 nm, but rises to almost double the value in the range from 50 nm down to
10 nm.
10:24AM E47.00013 Nanoscale magnetic imaging using picosecond thermal gradients1 , GREGORY
FUCHS, School of Applied and Engineering Physics, Cornell University Research and development in spintronics is challenged by the lack of table-top
magnetic imaging technologies that posses the simultaneous temporal resolution and spatial resolution to characterize magnetization dynamics in emerging
spintronic devices. In addition, many of the most exciting magnetic material systems for spintronics are difficult to image with any method. To address this
challenge, we developed a spatiotemporal magnetic microscope based on picosecond heat pulses that stroboscopically transduces an in-plane magnetization into
a voltage signal. When the magnetic device contains a magnetic metal like FeCoB or NiFe, we use the time-resolved anomalous Nernst effect. When it contains
a magnetic insulator/normal metal bilayer like yttrium iron garnet/platinum, we use the combination of the time-resolved longitudinal spin Seebeck effect and
the inverse
spin Hall effect. We demonstrate that these imaging modalities have time resolutions in the range of 10-100 ps and sensitivities in the range of 0.1
0.3 / Hz, which enables not only static magnetic imaging, but also phase-sensitive ferromagnetic resonance imaging. One application of this technology is
for magnetic torque vector imaging, which we apply to a spin Hall device. We find an unexpected variation in the spin torque vector that suggests conventional,
all-electrical FMR measurements of spin torque vectors can produce a systematic error as large as 30% when quantifying the spin Hall efficiency. Finally, I will
describe how time-resolved magnetic imaging can greatly exceed the spatial resolution of optical diffraction. We demonstrate scanning a sharp gold tip to create
near-field thermal transfer from a picosecond laser pulse to a magnetic sample as the basis of a nanoscale spatiotemporal microscope.
1 We gratefully acknowledge support from the AFOSR (FA9550-14-1-0243) and the NSF through the Cornell Center for Materials Research (DMR-
1120296).

Session E48 GMAG DMP: Frustrated Magnetism: Pyrochlores 395 - Kate Ross, Colorado State
8:00AM E48.00001 Magnetic excitations from a pyrochlore Heisenberg antiferromagnet1 , KEMP

PLUMB, ALLEN SCHEIE, The Johns Hopkins University, JASON KRIZAN, Princeton University, JOSE RODRIGUEZ-RIVERA, YIMING QIU, NIST Center
for Neutron Research, ROBERT CAVA, Princeton University, COLLIN BROHOLM, The Johns Hopkins University We present single crystal inelastic neutron
scattering measurements for a new pyrochlore antiferromagnet, NaCaNi2 F7 . In this material S=1 carrying Ni ions occupy the B-site pyrochlore sublattice while
Na+ and Ca2+ are completely disordered on the A-site. Our results show that while the infinite time magnetic correlations are dominated by the influence of this
Na-Ca charge disorder, the energy scale set by this disorder is small compared with the magnetic exchange interactions. On shorter time scales (higher energies)
spin liquid correlations dominate. These are the first such measurement of the full excitation spectra from the spin-liquid phase in a pyrochlore Heisenberg
antiferromagnet and provide new insight into the interplay between disorder and magnetic exchange interactions in frustrated magnets.
1This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences and Engineering, under
Grant No. DEFG02-08ER46544.
8:12AM E48.00002 SR study of NaCaNi2F7 in zero field and applied longitudinal magnetic
field , YIPENG CAI, MURRAY WILSON, ALANNAH HALLAS, McMaster University, LIAN LIU, BENJAMIN FRANDSEN, Columbia University, SARAH
DUNSIGER, Ohio State University, JASON KRIZAN, ROBERT CAVA, Princeton University, YASUTOMO UEMURA, Columbia University, GRAEME LUKE,
McMaster University Rich physics of abundant magnetic ground states has been realized in the A2 B2 X7 geometrically frustrated magnetic pyrochlores.
Recently, a new spin-1 Ni2+ pyrochlore, NaCaNi2 F7 , was synthesized and shown to have spin freezing at 3.6 K with a frustration index of f 36 and
antiferromagnetic exchange interactions [1] . This structure has chemical disorder on the A site caused by randomly distributed Ca and Na ions, which causes
bond disorder around the magnetic Ni sites. We present Zero Field (ZF) and Longitudinal Field (LF) muon spin rotation (SR) measurements on this single
crystal pyrochlore. Our data shows that the Ni2+ spins start freezing around 4 K giving a static local field of 140 G. The data show no oscillations down to
75 mK which indicates no long range magnetic order. They are well described by the dynamic Gaussian Kubo-Toyabe function with a non-zero hopping rate
that is not easily decoupled with an applied longitudinal field, which implies persistent spin dynamics down to 75 mK.
8:24AM E48.00003 Color ice states, weathervane modes, and fluctuation-driven phase transi-
tion in a pyrochlore Heisenberg antiferromagnet , YUAN WAN, Perimeter Institute for Theoretical Physics, MICHEL GINGRAS,
University
P of Waterloo We expose a new example of fluctuation-driven phase transition in the pyrochlore bilinear-biquadratic Heisenberg antiferromagnet,
H = JS S + B(S S )2 , with positive biquadratic exchange interaction (B > 0), in the semi-classical limit (S 1, BS 2 /J O(1)). We will
hiji i j i j
show that this model possesses remarkable properties. First of all, the ground state manifold contains an extensively large family of non-coplanar spin states
known as color ice states, which are generalization of the familiar Ising spin ice states. Furthermore, the color ice states support two-dimensional analog of
the weathervane modes in the classical kagome Heisenberg antiferromagnet. Finally, even though the bilinear and the biquadratic interactions admit a common
ground state manifold, they produce different quantum fluctuations. As a result, the quantum order-by-disorder mechanism selects different states as BS 2 /J
changes, resulting in a phase transition purely driven by fluctuations. The talk is based on arXiv:1607.02185.
8:36AM E48.00004 Long-Range Anti-ferromagnetic Order in Sm2 Ti2 O7 1 , COLE MAUWS, University of
Manitoba, PAUL SARTE, University of Edinburg, ALANNAH HALLAS, McMaster University, ANDREW WILDES, Institut Laue-Langevin, JEFFREY QUILLIAM,
Universite de Sherbrooke, GRAEME LUKE, BRUCE GAULIN, McMaster University, CHRISTOPHER WIEBE, University of Winnipeg The spin ice state has
been a key topic in frustrated magnetism for decades. Largely due to the presence of monopole-like excitations, leading to interesting physics. There has been a
consistent effort in the field at synthesising new spin ice phases that possess smaller moments in the hopes of increasing the density of magnetic monopoles. As
well as investigating the phase when quantum fluctuations dominate over dipolar interactions. Initially Sm2 Ti2 O7 was thought to be a candidate for a quantum
spin ice, possessing a low moment of 1.5 B in the high-spin case and crystal fields may reduce it to a true spin-1/2 system. However anti-ferromagnetic
interactions as well as a lambda-like heat capacity anomaly pointed towards long-range antiferromagnetic order. An isotopically enriched samarium-154 single
crystal was taken to the D7 polarized diffuse scattering spectrometer at the ILL. Long-range antiferromagnetic order was observed and indexed onto the all-in
all-out structure. This agrees with theoretical predictions of Ising pyrochlore systems with sufficiently large anti-ferromagnetic coupling.
1 NSERC, CFI, CIFAR, CRC

8:48AM E48.00005 Experimental Evidence for field induced emergent clock anisotropies in
the XY pyrochlore Er2 Ti2 O7 , JONATHAN GAUDET, ALANNAH M. HALLAS, JACQUES THIBAULT, McMaster University, NICHOLAS
P. BUTCH, Neutron center for Neutron research (NIST), HANNA DABKOWSKA, Brockhouse Institute for materials research, BRUCE GAULIN, McMaster
University The XY pyrochlore Er2 Ti2 O7 , with its 2 magnetic ground state, has garnered much attention due to the possibility that its ground state
selection could originate from an order-by-disorder mechanism[1,2]. However, recently, theoretical work has exploited the fact that the symmetry breaking in
this system is a rare case of high discrete symmetry (Z6 ) [3]. This work studied the effect of a magnetic field on the Z6 symmetry breaking and predicted rich
and controllable magnetothermodynamic properties. Indeed, the authors predict numerous domains transitions in the low field regime that strongly depends on
the field direction. In this talk, I will present neutron scattering data on Er2 Ti2 O7 with a magnetic field applied along different high symmetry direction. Our
experimental study has provided the first experimental evidence for this rich Z6 domain phase behaviour. Lastly, I will address how our results could shed light
on the putative ground state selection mechanism in Er2 Ti2 O7 . [1]L. Savary et al., Phys. Rev. Lett.,109,167201 (2012) [2]M. E. Zhitomirsky et al., Phys. Rev.
Lett.,109,077204 (2012) [3]V. S. Maryasin et al., Phys. Rev. B., 93,100406(R) (2016)
9:00AM E48.00006 Tuning Frustration in Rare Earth Pyrochlores by Platinum Substitution ,

ALANNAH HALLAS, JONATHAN GAUDET, McMaster University, ARZOO SHARMA, University of Manitoba, MURRAY WILSON, YIPENG CAI, McMaster
University, MAKOTO TACHIBANA, National Institute for Materials Science, CHRIS WIEBE, University of Winnipeg, BRUCE GAULIN, GRAEME LUKE,
McMaster University A successful mechanism for exploring the rich physics of rare earth pyrochlores, R2 B2 O7 , is to substitute the non-magnetic B-site.
Varying the ionic radius of the B-site induces an internal chemical pressure. Some rare earths are robust to substitutions; for example, the holmium-based
pyrochlores all exhibit a dipolar spin ice state. In the case of other rare earths such as ytterbium, the ground states are remarkably fragile to chemical pressure.
In this talk, I will introduce two materials with a new non-magnetic B-site: platinum. The ionic radius of platinum is comparable to that of titanium, which
occupies the B-site in the most well-studied family of pyrochlores. Thus, platinum does not induce a strong chemical pressure on the lattice. Nevertheless,
using Gd2 Pt2 O7 and Er2 Pt2 O7 as examples, I will show that platinum does affect a dramatic change on the magnetic properties. We trace this effect to
platinums empty eg orbitals, which mediate superexchange pathways not available in other rare earth pyrochlores. In Gd2 Pt2 O7 , this results in a striking 160%
enhancement of TN as compared to other Gd-based pyrochlores. In Er2 Pt2 O7 , the ordering temperature is strongly suppressed and the ground state is altered.
9:12AM E48.00007 Ba3 Yb2 Zn5 O11 : A model system for anisotropic exchange on the breathing
pyrochlore lattice , JEFFREY RAU, University of Waterloo Competing strongly anisotropic exchange interactions can stabilize a range of unusual
phenomena; this can include unusual magnetic and non-magnetic orders as well as disordered classical and quantum spin liquids. In many of such compounds,
the physics is very delicate and accurate determination of the effective exchange interactions is crucial in making definite progress. In this talk we present a
study of the breathing pyrochlore compound Ba3 Yb2 Zn5 O11 . Due to the nearly decoupled nature of its tetrahedral units, this compound serves as an ideal
testbed for exploring the nature of anisotropic exchange in a theoretically and experimentally tractable rare-earth system. The relevant low-energy model of the
Yb3+ tetrahedra is parametrized by four anisotropic exchange constants and is capable of reproducing the inelastic neutron scattering data, specific heat, and
magnetic susceptibility with high fidelity. Surprisingly, the fitted exchange parameters reveal a Heisenberg antiferromagnet with a very large Dzyaloshinskii-Moriya
interaction. Using this model, we predict the appearance of an unusual non-Kramers octupolar paramagnet at low temperatures. We further speculate on
possible collective, inter-tetrahedron physics of these non-Kramers doublets. Finally, we will discuss what we can learn from Ba3 Yb2 Zn5 O11 about anisotropic
exchange in other rare-earth magnets.
9:48AM E48.00008 Crystals of new spin ice materials , MONICA CIOMAGA HATNEAN, Department of Physics,
University of Warwick, UK, ROMAIN SIBILLE, MICHEL KENZELMANN, Laboratory for Scientific Developments and Novel Materials, PSI, Switzerland,
SYLVAIN PETIT, LLB, CEA-Saclay, France, ELSA LHOTEL, Institut Neel, Grenoble, France, CLAUDIA DECORSE, SP2M-ICMMO, Universite Paris-Sud,
Orsay, France, MARTIN R. LEES, OLEG A. PETRENKO, GEETHA BALAKRISHNAN, Department of Physics, University of Warwick, UK Significant
progress has been made in the past in the study of geometrically frustrated magnets due to the availability of large, high quality single crystals of rare earth
titanate and molybdate pyrochlore oxides. These materials have been studied in great detail and yet their fascinating magnetic properties (such as spin ice/spin
glass/spin liquid behaviour or long-range magnetic ordered states) continue to puzzle researchers. One of the most exciting avenues of future research is into
systems which exhibit novel magnetic ground states, such as quantum spin liquid and quantum spin ice. As the search for frustrated magnets that display
quantum effects widens, the research community has turned its attention to less studied pyrochlore systems, such as rare earth zirconates and hafnates R2 M2 O7
(R = Rare Earth, M = Zr or Hf). Recent advances in the crystal growth of rare earth zirconates and hafnates have opened up a route to further investigations
of these two novel classes of pyrochlore magnets. We present the recent developments in the synthesis of large high quality crystals of these new frustrated
pyrochlore magnets and discuss briefly the interest in their magnetic properties.
10:00AM E48.00009 Orbital Dimer Model for Spin-Glass State in Y2 Mo2 O7 , JOSEPH PADDISON,
Churchill College, University of Cambridge, CB3 0DS, UK, PETER THYGESEN, ANDREW GOODWIN, RONGHUAN ZHANG, MICHAEL HAYWARD, Depart-
ment of Chemistry, University of Oxford, OX1 3QR, UK, KARENA CHAPMAN, KEVIN BEYER, Advanced Photon Source, Argonne National Lab., IL 60439,
USA, HELEN PLAYFORD, DAVID KEEN, STFC-ISIS, Rutherford Appleton Lab., Didcot OX11 0QX, UK, MATTHEW TUCKER, Spallation Neutron Source,
Oak Ridge National Lab., TN 37831, USA The formation of a spin glass generally requires that magnetic interactions are both frustrated and disordered.
Consequently, the origin of spin-glass behavior in Y2 Mo2 O7 in which magnetic Mo4+ ions occupy a frustrated pyrochlore lattice with minimal compositional
disorder is a longstanding question. We use neutron and X-ray pair-distribution function (PDF) analysis to develop a disorder model that resolves appar-
ent incompatibilities between previous PDF, EXAFS and NMR studies, and provides a new and physical explanation of the exchange disorder responsible for
spin-glass formation. We show that Mo4+ ions displace according to a local 2-in/2-out rule on Mo4 tetrahedra, driven by orbital dimerization of Jahn-Teller
active Mo4+ ions. Long-range orbital order is prevented by the macroscopic degeneracy of dimer coverings permitted by the pyrochlore lattice. Cooperative
O2 displacements yield a distribution of MoOMo angles, introducing disorder into magnetic interactions. Our presentation shows how frustration of atomic
displacements can assume the role of compositional disorder in driving a spin-glass transition, and reveals a link between ice-like and spin-glass physics.
10:12AM E48.00010 Quantum phase transitions and anomalous Hall effect in frustrated Kondo
lattices , SILKE PASCHEN, Institute of Solid State Physics, Vienna University of Technology, SARAH ELAINE GREFE, Rice University, WENXIN DING,
University of California Santa Cruz, QIMIAO SI, Rice University Among the pyrochlore iridates, the metallic compound P r2 Ir2 O7 (Pr-227) has shown
characteristics of a possible chiral spin liquid state [PRL 96 087204 (2006), PRL 98, 057203 (2007), Nature 463, 210 (2010)] and quantum criticality [Nat.
Mater. 13, 356 (2014)]. An important question surrounding the significant anomalous Hall response observed in Pr-227 is the nature of the f-electron local
moments, including their Kondo coupling with the conduction d-electrons. The heavy effective mass and related thermodynamic characteristics indicate the
involvement of the Kondo effect in this systems electronic properties. In this work, we study the effects of Kondo coupling on candidate time-reversal-symmetry-
breaking spin liquid states on frustrated lattices. Representing the f-moments as slave fermions Kondo-coupled to conduction electrons, we study the competition
between Kondo-singlet formation and chiral spin correlations. We derive an effective chiral interaction between the local moments and the conduction electrons
and calculate the anomalous Hall response across the quantum phase transition from the Kondo destroyed phase to the Kondo screened phase. We discuss our
results implications for Pr-227 and related frustrated Kondo-lattice systems.
10:24AM E48.00011 A Disordered Route to the Coulomb Quantum Spin Liquid: Random
Transverse Fields on Spin Ice in Pr2Zr2O71 , JIAJIA WEN, SIMES, Stanford University; IQM, JHU, SEYED KOOHPAYEH, IQM,
JHU, KATE ROSS, IQM, JHU; NCNR, NIST, BENJAMIN TRUMP, TYREL MCQUEEN, IQM and Dept of Chemistry, JHU, KENTA KIMURA, SATORU
NAKATSUJI, ISSP, University of Tokyo, YIMING QIU, DANIEL PAJEROWSKI, JOHN COPLEY, NCNR, NIST, COLLIN BROHOLM, IQM, JHU; NCNR,
NIST Inelastic neutron scattering reveals a broad continuum of excitations in Pr2 Zr2 O7 , the temperature and magnetic field dependence of which indicate
a continuous distribution of quenched transverse fields () acting on the non-Kramers Pr3+ crystal field ground state doublets. We show the magnetic
excitations in Pr2 Zr2 O7 are composed of two parts: a lower energy regime that is driven by inter-spin correlations, and a momentum transfer independent higher
energy part driven by quenched transverse fields. A random phase approximation provides an excellent account of the data with a transverse field distribution
() (2 + 2 )1 where = 0.28(1) meV. Established during high temperature synthesis due to an underlying structural instability, it appears disorder in
Pr2 Zr2 O7 actually induces a quantum spin liquid.
1 Thework at IQM was supported by the US Department of Energy, office of Basic Energy Sciences, Division of Materials Sciences and Engineering
under grant DE-FG02-08ER46544.
10:36AM E48.00012 Quantum fluctuations in the Kagome spin ice state of Pr2 Zr2 O7 , HUIYUAN
MAN, Univ of Tokyo-Kashiwanoha, JIAJIA WEN, Standford University, NICHOLAS BUTCH, NIST Center for Neutron Research, SATORU NAKATSUJI, ISSP,
Univ of Tokyo-Kashiwanoha, COLLIN BROHOLM, Johns Hopkins University, SATORU NAKATSUJIS GROUP COLLABORATION, COLLIN BROHOLMS
GROUP COLLABORATION While water ice and spin ice compounds such as Dy2 Ti2 O7 and Ho2 Ti2 O7 are semi-classical, low spin pyrochlores where
exchange interactions prevail over dipole-dipole interactions can have substantial quantum fluctuations and perhaps realize quantum spin ice [1-3] where
emergent magnetic monopoles have quantum dynamics and an artificial electromagnetism is manifest in low energy photon-like excitations. Pr2 Zr2 O7 was
recently found to be an excellent candidate for quantum spin ice [2]. Strong quantum fluctuations were detected in Pr2 Zr2 O7 [3] but also a very strong sample
variability, which is tied to the non-Kramers nature of the J=4 Pr3+ multiplet and an underlying structural instability. We have conducted neutron scattering
experiments new high quality crystals to study quantum fluctuations in Pr2 Zr2 O7 , with fields along [111]. At Q= (2/3, 2/3, -4/3) where classical spin ice
Ho2 Ti2 O7 shows a pinch point, we found a peak in Pr2 Zr2 O7 . The quantum kagome ice state thus appears to be quite different from the classical case. [1] K.
A. Ross et al., Phys. Rev. X 1 (2011) 021002. [2] K. Kimura et al., JPS Conf. Proc. 3 (2014) 014027. [3] K. Kimura et al., Nat. Commun. 4 (2013) 1934.
10:48AM E48.00013 Magnetic Ground State Selection and B-site Disorder in the Pyrochlore
Magnet Tb2NbScO7 , CONNOR BUHARIWALLA, ALANNAH HALLAS, McMaster University , COLE MAUWS, University Of Winnipeg , QIANLI
MA, McMaster University, ADAM ACZEL, Oak Ridge National Laboratory , JACOB RUFF, Cornell University , ROBERT CAVA, Princeton University, CHRIS
WIEBE, University Of Winnipeg, BRUCE GAULIN, McMaster University Tb-based cubic pyrochlores have attracted interest due to the exotic, possible
quantum spin ice ground state in Tb2 Ti2 O7 . Replacing the homogenous B site of B=Ti4+ with a mixture of nonmagnetic ions changes the magnetic ground
state and its excitations due in part to the sensitivity of the non Kramers Tb3+ ion. Previous results showed that a highly disordered, fluctuating ground state
is obtained in isovalent B-site disordered Tb2 Ti(2x) Snx O7 . Our current work focuses on the mixed valence B site disordered pyrochlore Tb2 NbScO7 . In
this system, the B-site is occupied by non-magnetic Nb5+ and Sc3+ , for B4+ on average. Surprisingly our measurements of a powder sample of Tb2 NbScO7
using time-of-flight and triple axis neutron scattering techniques show that this disordered B-site system displays an ordered antiferromagnetic ground state
with Tc 1.5 K. Diffuse x-ray scattering measurements on a small single crystal reveals a rich pattern of diffuse scattering due to the underlying B-site structural
disorder and concomitant oxygen displacements.We discuss these results in relation to magnetic ground state selection in the Tb pyrochlores with B=Ti,Sn and
Ti1x Snx .

Session E49 DBIO: DBIO Delbruck Award Session 396 - Ilya Nemenman, Emory University
8:00AM E49.00001 Exploiting single-cell variability to infer the dynamics of immune responses
, THOMAS HOFER, German Cancer Research Center (DKFZ) Heidelberg Cell division, differentiation, migration and death determine the dynamics of immune
responses. These processes are regulated by a multitude of biochemical signals which, at present, cannot faithfully be reconstituted outside the living organism.
However, quantitative measurements in living organisms have been limited. In recent years experimental techniques for the fate mapping of single immune
cells have been developed that allow performing parallel single-cell experiments in an experimental animal. The resulting data are more informative about
underlying biological processes than traditional measurements. I will show how the theory of stochastic dynamical systems can be used to infer the topology
and dynamics of cell differentiation pathways from such data. The focus will be on joint theoretical and experimental work addressing: (i) the development of
immune cells during hematopoiesis, and (ii) T cell responses to diverse pathogens. I will discuss questions on the nature of cellular variability that are posed by
these new findings.
8:36AM E49.00002 Diversity of immune systems. , ALEKSANDRA WALCZAK, CNRS and ENS The recognition
ofpathogens relies on the diversity of immune receptorproteins. Recent experiments that sequence entire immunecell repertoires provide a new opportunity for
quantitative insight into naturally occurring diversityand how it is generated. I will show how applying statistical inference to these recent experiments that
sequence entire B and T-cell repertoires we can quantify the origins of diversityin these sequences and characterize selection acting on the somatic evolutionary
process that leads to the observed receptor diversity. I will finish by showing how the known types of immunity observed in nature can be explained in terms of
evolutionary arguments.
9:12AM E49.00003 How to hit HIV where it hurts , ARUP CHAKRABORTY, None No medical procedure has saved
more lives than vaccination. But, today, some pathogens have evolved which have defied successful vaccination using the empirical paradigms pioneered by
Pasteur and Jenner. One characteristic of many pathogens for which successful vaccines do not exist is that they present themselves in various guises. HIV is an
extreme example because of its high mutability. This highly mutable virus can evade natural or vaccine induced immune responses, often by mutating at multiple
sites linked by compensatory interactions. I will describe first how by bringing to bear ideas from statistical physics (e.g., maximum entropy models, Hopfield
models, Feynman variational theory) together with in vitro experiments and clinical data, the fitness landscape of HIV is beginning to be defined with explicit
account for collective mutational pathways. I will describe how this knowledge can be harnessed for vaccine design. Finally, I will describe how ideas at the
intersection of evolutionary biology, immunology, and statistical physics can help guide the design of strategies that may be able to induce broadly neutralizing
antibodies.
9:48AM E49.00004 Harnessing transcriptional fluctuations for cell-fate control and therapy ,
LEOR WEINBERGER, Gladstone Institute, UC San Francisco No abstract available.
10:24AM E49.00005 Delbruck Prize Award: Insights into HIV Dynamics and Cure , ALAN S.
PERELSON, Theoretical Biology & Biophysics Group, Los Alamos National Laboratory A large effort is being made to find a means to cure HIV infection.
I will present a dynamical model of a phenomenon called post-treatment control (PTC) or functional cure of HIV-infection in which some patients treated
with suppressive antiviral therapy have been taken off of therapy and then spontaneously control HIV infection. The model relies on an immune response
and bistability to explain PTC. I will then generalize the model to explicitly include immunotherapy with monoclonal antibodies approved for use in cancer to
show that one can induce PTC with a limited number of antibody infusions and compare model predictions with experiments in SIV infected macaques given
immunotherapy. Lastly, I will argue that quantitative insights derived from models of HIV infection have and will continue to play an important role in medicine.

Session E50 GMAG DMP: Magnetic Nanoparticles and Nanostructures 397 - Dario Arena, University
of South Florida
8:00AM E50.00001 Spin correlations in nanostructured high-anisotropy magnetic materials.1 ,

DAVID SELLMYER, NE Ctr for Matls & Nanosci, Univ. of Nebraska The discovery and design of new complex materials with significant physical properties
is a central issue in condensed matter and materials physics. This is especially true in the case of magnetic materials because of their important applications
in energy and information-processing systems. Two parallel developments recently have provided impetus for progress, viz., computational studies predicting
the structures and properties of complex ordered and disordered structures, and synthesis of such structures by non-equilibrium methods. This talk will focus
on recent research directed towards the discovery of new materials with high magnetic anisotropy and high magnetization. Nanoscale and nanostructured
magnets including spin correlations and exchange interactions will be discussed, with examples taken from our recent work on new phases and structures such
as Co2 Si[1], Mn5 Si3 [2], Co3 Si[3], HfCo1 and Zr2 Co11 [4], and Fe3+x Co3x X2 (X = Ti, Nb) [5]. This research was done in collaboration with R. Skomski,
B. Balasubramanian, W. Zhang, B. Das, Y. Jin, X. Xu, P. Manchanda G. Hadjipanayis. [1] B. Balasubramanian et al., Appl. Phys. Lett. 106, 242401 (2015).
[2] B. Das et al., Nano Lett. 16, 1132 (2016). [3] B. Balasubramanian et al., Appl. Phys. Lett. 108, 152406 (2016). [4] X. Zhao et al., Phys. Rev. Lett.
112, 045502 (2014); B. Balasubramanian et al., J. Phys. Cond. Matt. 26, 064204 (2014). [5] J. Zhang et al., J. Phys. D. 49, 175002 (2016); APL Mater. (in
press); J. Phys. D. (in press).
1 Supported by DOE/BES (DE-FG02-04ER46152), NSF/DMREF/SusCheM (1436386), NSF/NNCI (ECCS-1542182), and NRI.
8:36AM E50.00002 Magnetic Response of CobaltCarbide Nanoparticles with large Magne-

tocrystalline Anisotropy. , PALLABI SUTRADHAR, SHIV N. KHANNA, JAYASIMHA ATULASIMHA, Virginia Commonwealth University
Recent experiments showed that Co3 C particles 8 nm diameter can exhibit stable long range ferromagnetic order up to 570 K. First principle theoretical
investigation showed that the separation between the cobalt layers induced by the carbon atoms is responsible for large magnetocrystalline anisotropy energy,
which gives Co3 C this unique rare earth permanent magnet like characteristics [1]. In this work, we build the Hamiltonian for this system, theoretically study
the evolution in its hysteretic magnetic response and compare these predictions against experimental magnetic behavior at various temperatures. [1] Ahmed
A. El-Gendy et al., Appl. Phys. Lett. 104, 023111, 2014. Acknowledgement: S.N.K. acknowledges support from U.S. Department of Energy (DOE) through
Grant No. DE-FG02-11ER16213.
8:48AM E50.00003 Anisotropy of Zr-Co and Hf-Co nanoclusters using the evolutionary algo-
rithm , NABIL AL-AQTASH, Hashemite University, RENAT SABIRIANOV, University of Nebraska at Omaha Nanostructures of Hf-Co and Zr-Co rare
earth free magnetic material that exhibit a high room-temperature energy product. In our study, the evolutionary algorithm coupled with density functional
(DFT) method is used to identify the global energy minimum atomic structure of Zr-Co and Hf-Co clusters. Using evolutionary crystal structure optimization
algorithm, as implemented in USPEX, we studied the atomic structure, binding energies, magnetic properties, and anisotropy of ZrxCoy and HfxCoy (x=1,2
and y=5,7,11) clusters. A set of metastable and global minimum atomic structures are identified. Several new lower energy configurations were identified for
Zr2Co11, Zr1Co5, Zr1Co7, Hf2Co11, Hf1Co5 and Hf1Co7clusters by our calculations. We discussed the magnetic interaction between the atoms of the clusters
which is critical in finding the lowest energy structure. Our calculation show that Zr-Co and Hf-Co have ferromagnetic coupling and large magnetization. We
will also discuss the magnetocrystalline anisotropy (MAE) variation in these clusters.
9:00AM E50.00004 Effect of nitrogen substitution on the magnetic property of cobalt clusters1
, MASAHIRO SAKURAI, JAMES R. CHELIKOWSKY, University of Texas at Austin We investigate the effect of nitrogen substitution on the magnetic
property of cobalt clusters using a real-space formalism of pseudopotentials within the density-functional theory, i.e., the PARSEC code. We find that a few
atomic percent of N substitution can enhance the net magnetic moment in comparison to that of pure Co cluster. An analysis of the spatial distribution of
the local magnetic moment reveals the importance of a N-substitution site in Co cluster. By using the PARSEC code in a non-collinear magnetic mode, which
enables us to explore various magnetic structures, the effect of N substitution on the magnetic anisotropy in Co cluster will also be discussed.
1 This work is supported by grant from the National Science Foundation, DMREF-1435219 and by XSEDE.
9:12AM E50.00005 Magneto optical Kerr effect study of close packed arrays of cobalt nanos-
tructure , JIYEONG GU, KEVIN NGO, California State University Long Beach, Long Beach, CA 90840 Nanopatterned cobalt thin films were fabricated
on silicon substrate using nanosphere lithography. Nanospheres of different diameters, 200 nm, 600 nm, and 900 nm, were used to pattern the surface of
the cobalt thin films. The surface morphology of thin films were characterized using high powered optical microscope, scanning electron microscope and the
atomic force microscope. The nanopatterned thin film is highly uniform at macroscopic scale while several distinct nanostructure morphologies are observed
at microscopic scale. Magnetic switching behavior was investigated by the magneto optical Kerr effect (MOKE) measurement. Modification to the surface of
cobalt thin film was found to extensively change its magnetization behavior due to influence of the shape anisotropy and magnetic domain wall. Coercivity
increased in nanopatterned cobalt thin film as compared to the continuous thin film. Nanostructure sample using nanospheres template less than 600 nm was
additionally found to show a various features in the MOKE hysteresis loops including the multi-steps, multi-loops and shearing features. The multi-steps and
multi-loops behaviors are more prominent as the size of nanosphere is reduced.
9:24AM E50.00006 Tracking the Magnetization Evolution in -Fe2 O3 / Metallic Fe Core-Shell
Nanoparticle Variants1 , C. KONS, Z. NEMATI, H. SRIKANTH, M.-H. PHAN, University of South Florida, K. KRYCKA, J. BORCHERS,
NCNR-NIST, D. KEAVNEY, APS, Argonne National Lab, D.A. ARENA, University of South Florida Iron-core magnetic nanoparticles (MNPs) with oxide
shells exhibit varying magnetic properties due to the different ordering temperatures of the core and shell spins, as well as the coupling across the metal/oxide
interface. While spin coupling across two dimensional interfaces has been well explored, less is known about three dimensional interfaces such as those presented
in the MNPs. In this work, MNPs were synthesized with a bcc Fe core and -Fe2 O3 shell and placed in an oxygen rich environment to encourage the transition
from cores shell (CS) to core void shell (CVS) to hollow (H) structures. Static magnetic measurements (MvT) and AC magnetometry were performed to
explore the magnetic behavior of the various synthesized structures. To further understand the nature of the spin coupling in the MNPs, TEM and conventional
magnetometry as well as variable-temperature small angle neutron scattering (SANS), x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism
(XMCD) spectroscopy were performed. Modeling of the x-ray spectra and SANS data will enable us to develop a cohesive picture of spin coupling, freezing and
frustration along the three-dimensional metal / oxide interface.
1 Supported by Department of Energy award DE-FG02-07ER46438; NSF Award DMR-1508249
9:36AM E50.00007 The effects of intraparticle and interparticle interactions on the magnetic
hysteresis loop of frozen suspensions of bionized nanoferrite particles , ZOE BOEKELHEIDE, Lafayette College,
CORDULA GRUETTNER, micromod Partikeltechnologie GmbH, CINDI DENNIS, National Institute of Standards and Technology Bionized nano-ferrite (iron
oxide/dextran) nanoparticles have been shown to have a large heating response in an alternating magnetic field, making them very promising for applications
in magnetic nanoparticle hyperthermia cancer treatment. Magnetic hysteresis loop measurements of these particles provide insight into the magnetic reversal
behavior of these particles, and thus their heating response. Measurements have been performed on frozen suspensions of nanoparticles dispersed in H2 O, which
have been frozen in a range of applied fields in order to tune the interparticle dipolar interactions through formation of linear chains. These experimental results
are compared with micromagnetic models of both monolithic (single-domain) and internally structured (multi-grain) particles. It is found that the internal
structure of the nanoparticles, which are made up of parallelepiped-shaped grains, is important for describing the magnetic reversal behavior of the particles
and the resulting shape of the hysteresis loops. In addition to this, interparticle interactions between particles in a linear chain modify the reversal behavior and
thus the shape of the hysteresis loop.
9:48AM E50.00008 Fe3O4 Nano-clusters for Ultrafast Hyperthermia1 , SHIRIN POURMIRI, Univ of Delaware,
VASILEIOS TZITZIOS, GEORGIA BASINA, NCSR Demokritos, Greece, COSTAS HADJIPANAYIS, Mount Sinai Beth Israel, GEORGE DIAMANTOPOULOS,
Khalifa University of Science, UAE, FRANK ABEL, GEORGE HADJIPANAYIS, Univ of Delaware In this work, we studied the hyperthermia behavior of
chemically synthesized Fe3O4 nano-clusters (NCs). The PVP concentration was found to significantly affect the shape, size and magnetic properties of the
NCs. TEM images show that the NCs have a mean diameter of 100nm and consist of isolated Fe3O4 nanoparticles with a mean diameter of 6-8nm. Magnetic
measurements show that the room-temperature saturation magnetization (Ms) value increases from 20.2 to 61.7emu/g with increase in PVP concentration
from 0.5g to 4g. To increase the water solubility and stability of the NCs, the as-made materials were first functionalized by PVP and then by citrate ions.
HR-TEM images suggest a flower-like morphology with 30-40nm mean diameter. Magnetic measurements revealed that these NCs are superparamagnetic with
Ms of 39emu/g and 58emu/g for the PVP and citrate coated materials, respectively. Hyperthermia measurements on NCs in water solution (10mg/ml), with
a 10kA/m applied field at 150kHz frequency, showed a temperature increase from 293 to 338K after only 79s of field exposure with a high rate of 0.57C/s for
the citrate functionalized particles and a rate of 0.31C/s for the PVP coated particles.
1 Work supported by DOE Grant DE-FGO2-90ER45413.
10:00AM E50.00009 Unusual Magnetic Spin Arrangements in Manganese Ferrite Nanoparticle

Assemblies1 , YUMI IJIRI, IAN HUNT-ISAAK, HILLARY PAN, Department of Physics and Astronomy, Oberlin College, KATHRYN KRYCKA, JULIE
BORCHERS, NIST Center for Neutron Research, NIST, AHMED ABDELGAWAD, SAMUEL OBERDICK, SARA MAJETICH, Department of Physics, Carnegie
Mellon University Magnetic nanoparticles are of interest for many applications, yet the relevant magnetic structures are often difficult to predict a priori or
even measure directly. In previous work, polarization analyzed small-angle neutron scattering (PASANS) measurements revealed an unusual core-shell magnetic
structure for Fe3 O4 nanoparticles governed primarily by the competition of exchange vs. Zeeman energy [1]. For CoFe2 O4 , the substantially larger anisotropy
led to a uniform magnetic structure within each nanoparticle with sizeable canting in an applied magnetic field [2]. Here, we report new PASANS results
investigating dense assemblies of 7.5 nm diameter manganese ferrite nanoparticles. For this system, we see a significant component of magnetic scattering
perpendicular to the applied magnetic field, indicating important intra and now inter-particle effects. These results are interpreted considering the expected
weaker exchange and anisotropy for MnFe2 O4 relative to Fe3 O4 and CoFe2 O4 , respectively and the internal structure of the individual nanoparticles. [1] K.L.
Krycka, et al., Phys. Rev. Lett. 113, 147203 (2014). [2] K. Hasz et al., Phys. Rev. B 90, 180405 (R) (2014).
1 This work was supported in part by NSF grants DMR-1104489 and DMR -1606887 and DOE grant DEFG0208ER4648.
10:12AM E50.00010 Magnetic and Structural Properties of Mn3 Ge Nanoparticles1 , ONUR TOSUN,
Department of PhysicsAstronomy, University of Delaware, BALAMURUGAN BALASUBRAMANIAN, RALPH SKOMSKI, DAVID J. SELLMYER, Department
of PhysicsAstronomy, University of Nebraska, Lincoln, GEORGE C. HADJIPANAYIS, Department of PhysicsAstronomy, University of Delaware, DEPARTMENT
OF PHYSICSASTRONOMY, UNIVERSITY OF DELAWARE TEAM, DEPARTMENT OF PHYSICSASTRONOMY, UNIVERSITY OF NEBRASKA, LINCOLN
TEAM In this work, we have investigated the magnetic and structural properties of Mn3 Ge nanoparticles prepared by the cluster-beam deposition technique.
The composition, crystal structure and magnetic properties of the nanoparticles have been characterized by energy dispersive x-ray spectroscopy (EDS), X-ray
diffraction (XRD), high-resolution transmission electron microscopy (HR-TEM) and magnetometry measurements with the PPMS. Particles made with 1.5 Torr
Argon pressure and power of 60 W have an average size of 13 nm and a highly disordered crystal structure. However, after a short annealing at 700 o C,
the particles structure is transformed to the hexagonal Ni3 Sn-type structure with space group P63 /mmc(194) which is the same as in bulk. Hysteresis loop
measurements showed that the annealed particles are ferromagnetic at room temperature showing a coercivity of 0.3 kOe at 50 K. The effects of particle size
and temperature on the magnetic and structural properties are currently being studied and the results will be reported and discussed.
1 Work supported by DOE BES- FG02-90ER45413

10:24AM E50.00011 Deciphering chemical order/disorder and magnetic properties of FePt
nanoparticle at the single-atom level , YONGSOO YANG, RUI XU, ALAN PRYOR JR., LI WU, JIHAN ZHOU, JIANWEI MIAO,
University of California, Los Angeles, CHIEN-CHUN CHEN, National Sun Yatsen University, Taiwan, M. C. SCOTT, COLIN OPHUS, PETER ERCIUS,
Lawrence Berkeley National Laboratory, FAN SUN, HAO ZENG, University at Buffalo, W. THEIS, University of Birmingham, UK, MARKUS EISENBACH,
PAUL R. C. KENT, Oak Ridge National Laboratory, RENAT F. SABIRIANOV, University of Nebraska at Omaha Iron-Platinum (FePt) alloy exhibits large
magnetocrystalline anisotropy energy (MAE) with prominent potential for magnetic storage media application. However, a full 3D atomic structure determination
of real system has not been accomplished, therefore a fundamental understanding of their magnetic properties remains elusive. Here, we determined the 3D
coordinates of 6,569 iron and 16,627 platinum atoms in a model FePt nanoparticle system with 22 pm precision via atomic electron tomography. We identified
rich structural variety and chemical order/disorder including 3D atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap
defects. The atomic structure was used as direct input for first principles calculations to determine atomic magnetic moments and local MAE. This work not
only opens the door to determining 3D atomic arrangements and chemical order/disorder of a wide range of nanostructured materials, but also will transform
our understanding of structure-property relationships at the most fundamental level [arXiv:1607.02051].
10:36AM E50.00012 Size-effect driven ferromagnetism in gold nanoparticles1 , CHEN CHEN, Univ of
Illinois - Chicago, BYRON WATKINS, JOHN B. KETTERSON, Northwestern University, JEREMIAH T. ABAIDE, Univ of Illinois - Chicago Bulk gold
(Au) is well-known to be a diamagnetic material. The occurrence of ferromagnetism in nanostructured gold would clearly be an interesting example of novel
quantum phenomenon that emerges in materials with reduced dimensionality. Recently, several reports have suggested that gold is ferromagnetic in the nano-
regime, particularly when capped with certain thiol-containing ligands. We have employed pulsed laser deposition (PLD) to prepare multiple layers of bare
gold nanoparticles buried in nonmagnetic, disordered alumina thin films. Transmission electron microscopy (TEM) measurements show that, depending on
conditions, the resulting particle sizes range from 1nm to 20nm. The size-dependent magnetic response of such samples was characterized using a SQUID
magnetometer. Our experimental results provide direct evidence that size-effect driven ferromagnetism occurs in gold together with the critical size required for
observing ferromagnetism. These results can be used as a guide for exploring magnetism in other metals that are diamagnetic in the bulk.
1 National Science Foundation under Grants DMR-1508220 and DMR-1508323.
10:48AM E50.00013 Structural and magnetic properties of magneto-luminescent ZnO-iron

oxide core-shell nanoparticles. , MAHMUD REAZ, BITHI PAUL, MD ABDULLAH-AL MAMUN, AHMED MAHBUB, ADAM WANEKAYA,
Missouri State University, ROBERT DELONG, Kansas State University, KARTIK GHOSH, Missouri State University, MISSOURI STATE UNIVERSITY TEAM,
KANSAS STATE UNIVERSITY COLLABORATION Oxide core-shell nanoparticles have attracted considerable interest for its multifunctional properties with
high electron correlation. Luminescent ZnO and ferromagnetic iron oxide have been exploited to develop magneto-luminescent nanomaterials. ZnO-Iron oxide
core-shell nanoparticles have been developed using physiochemical method. Magnetic properties have been varied while keeping the luminescence intact in core-
shell nanoparticles. Structural and physical properties have been investigated using XRD, TEM, RAMAN, XPS, PL, DLS, and SQUID magnetometer. DLS and
TEM data show acceptable dispersion for synthesized core shell nanoparticles. The phase of the shell region has been controlled through annealing the samples
at different environment. Rietvield refinement of XRD data clearly show a phase change of iron oxide in the shell region due to annealing. Temperature and field
dependent magnetization data establish the ferromagnetism in core-shell nanoparticles. Variation in coercive field and remnant and saturation magnetization
further confirms the presence of different iron oxides in the shell region. This research work is supported by National Cancer Institute (1R15 CA139390-01).

Session E51 GQI: Readout in Superconducting Qubits: Parametric and Novel Measurements
398 - Leonardo Ranzani, Raytheon BBN Technologies
8:00AM E51.00001 Simultaneous single-shot readout of multi-qubit circuits using a traveling-

wave parametric amplifier1 , KEVIN OBRIEN, Quantum Nanoelectronics Laboratory, Department of Physics, University of California, Berkeley
CA 94720, USA. Observing and controlling the state of ever larger quantum systems is critical for advancing quantum computation. Utilizing a Josephson
traveling wave parametric amplifier (JTWPA), we demonstrate simultaneous multiplexed single shot readout of 10 transmon qubits in a planar architecture.
We employ digital image sideband rejection to eliminate noise at the image frequencies. We quantify crosstalk and infidelity due to simultaneous readout and
control of multiple qubits. Based on current amplifier technology, this approach can scale to simultaneous readout of at least 20 qubits.
1 This work was supported by the Army Research Office
8:36AM E51.00002 Squeezed Light Generation Using a Josephson Traveling Wave Parametric
Amplifier in Three-Wave Mixing1 , YANJIE QIU, ANDREW EDDINS, KEVIN OBRIEN, IRFAN SIDDIQI, Quantum Nanoelectronics
Laboratory The generation of highly-squeezed states using superconducting amplifiers is a valuable tool for quantum optics and quantum metrology in the
microwave domain. However, conventional Josephson parametric amplifiers can be limited with respect to squeezing strength, often due to the relatively strong
nonlinearity of cavity-based devices. Recently, Josephson traveling-wave parametric amplifiers (JTWPA) have been developed exhibiting large dynamic range
with a 1dB compression point around -100dBm at the input of the JTWPA and over 3 GHz bandwidth [1]. The high saturation power of these devices makes
them promising candidates for generating highly squeezed states. In this talk, we present a novel scheme for operating a JTWPA in three-wave mixing mode,
and discuss our investigations of the JTWPA squeezing performance. [1] C. Macklin, K. OBrien, D. Hover, M. E. Schwartz, V. Bolkhovsky, X. Zhang, W. D.
Oliver, and I. Siddiqi, Science 350, 307 (2015)
1 This work was supported with funding from the Army Research Office.
8:48AM E51.00003 Optimal Design of a Traveling-Wave Kinetic Inductance Amplifier Oper-
ated in Three-Wave Mixing Mode1 , ROBERT ERICKSON, MUSTAFA BAL, KSIANG-SHENG KU, XIAN WU, DAVID PAPPAS, NIST
In the presence of a DC bias, an injected pump, of frequency fP , and a signal, of frequency fS , undergo parametric three-way mixing (3WM) within a
traveling-wave kinetic inductance (KIT) amplifier, producing an idler product of frequency fI = fP fS . [M. R. Vissers, R. P. Erickson, H.-S. Ku, Leila Vale,
Xian Wu, G. C. Hilton, and D. P. Pappas, Appl. Phys. Lett. 108, 012601 (2016).] Periodic frequency stops are engineered into the coplanar waveguide of the
device to enhance signal amplification. With fP placed just above the first frequency stop gap, 3WM broadband signal gain is achieved with maximum gain at
fS = fP /2. Within a theory of the dispersion of traveling waves in the presence of these engineered loadings [R. P. Erickson and D. P. Pappas, to be submitted
to Phys. Rev. B.], which accounts for this broadband signal gain, we show how an optimal frequency-stop design may be constructed to achieve maximum
signal amplification. The optimization approach we describe can be applied to the design of other nonlinear traveling-wave parametric amplifiers.
1 This work was supported by the Army Research Office and the Laboratory for Physical Sciences under EAO221146, EAO241777, and the NIST Quantum
Initiative. RPE acknowledges grant 60NANB14D024 from the US Department of Commerce, NIST.
9:00AM E51.00004 Suppression of Gain Ripples in Superconducting Traveling-Wave Kinetic

Inductance Amplifiers , MUSTAFA BAL, ROBERT P. ERICKSON, HSIANG SHENG KU, XIAN WU, DAVID P. PAPPAS, National Institute
of Standards and Technology, Boulder, Colorado 80305, USA Superconducting traveling-wave kinetic inductance (KIT) amplifiers demonstrated gain over a
wide bandwidth with high dynamic range and low noise. However, the gain curve exhibits ripples. Impedance mismatch at the input and output ports of the
KIT amplifier as wells as split ground planes of the coplanar waveguide (CPW) geometry are potential contributors to the ripple in the gain curve. Here we
study the origin of these ripples in KIT amplifiers configured in CPW geometry using approximately 20 nm thick NbTiN films grown by reactive co-sputtering
of NbN and TiN. Our NbTiN films have non-linear kinetic inductance as a function of current, described by L = L0 (1 + (I/I )2 ), where I = 15.96 0.11
mA measured by time domain reflectometry. We report the results of implementing an impedance taper that takes into account a significantly reduced phase
velocity as it narrows, adding Au onto the CPW split grounds, as well as employing different designs of dispersion engineering. Qubit Measurements using KIT
amplifiers will also be reported.
9:12AM E51.00005 A Multi-Channel Josephson Parametric Amplifier , MICHAEL SELVANAYAGAM,

ALEXANDER PAPAGEORGE, DAMON RUSSELL, NICK RUBIN, MEHRNOOSH VAHDIPOUR, SPIKE CURTIS, ANTHONY POLLORENO, MATTHEW
REAGOR, CHAD RIGETTI, Rigetti Quantum Computing One of the challenges of constructing a multi-qubit system is putting in place a readout and
amplification system capable of single-shot high-fidelity qubit state measurements. This readout system has been envisioned in a variety of ways including such
ideas as multiplexing and broadband JPAs. We investigate a specific quantum circuit, where each qubit in an multi-qubit system has a dedicated lumped
Josephson Parametric Amplifier. We discuss a scalable implementation of this system, including JPA design, circuit layout, packaging, calibration, and
single-shot operation across multiple qubits.
9:24AM E51.00006 Development of an Embedded Transmon Amplifier1 , JOHN MARK KREIKEBAUM,

ANDREW EDDINS, DAVID TOYLI, ELI LEVENSON-FALK, Quantum Nanoelectronics Laboratory, Department of Physics, University of California, Berkeley,
California 94720, USA., BENJAMIN LEVITAN, AASHISH CLERK, Department of Physics, McGill University, 3600 Rue University, Montreal, Quebec H3A
2T8, Canada., IRFAN SIDDIQI, Quantum Nanoelectronics Laboratory, Department of Physics, University of California, Berkeley, California 94720, USA.
Superconducting parametric amplifiers offer high quantum efficiencies and near quantum limited noise performance, but typically require the addition of
circulators which are lossy, bulky, and magnetic, limiting efficiency and precluding scalable on-chip integration. In this talk, we present experimental results on a
superconducting Josephson parametric amplifier (JPA) dispersively coupled to an on-chip transmon qubit. By embedding the qubit inside the amplifier directly,
loss before the first stage of amplification is essentially eliminated. Study of the measurement induced dephasing and measurement rates as a function of device
gain and amplification quadrature can be achieved by sweeping the power of the JPA pump tone and the relative phase between pump and readout tones. Of
primary interest is whether the on-chip gain can be used to enhance measurement rates without producing excess backaction on the qubit. We investigate
device performance in both the strong projective and weak continuous readout regimes and quantitatively compare results to theoretical predictions.
1 This work was supported with funding from the Army Research Office.
9:36AM E51.00007 Kerr-free, 3-wave mixing Josephson dipole element1 , N.E. FRATTINI, U. VOOL, S.
SHANKAR, A. NARLA, Department of Applied Physics, Yale University, K.M. SLIWA, Quantum Circuits, Inc., M.H. DEVORET, Department of Applied
Physics, Yale University A necessary requirement for any quantum computation architecture is the ability to perform efficient quantum operations. For
superconducting qubits, quantum-limited amplification and conversion operations can be realized with a quadrupole Josephson junction element behaving as a
loss-less three-wave mixer, the Josephson Ring Modulator (JRM). A recent approach for through-only amplification requires the application of multiple strong
microwave pump tones to the JRM. In practice, unwanted fourth order Kerr nonlinearities jeopardize delicate frequency matching conditions. We present a
novel dipole circuit element with third order nonlinearity, which implements three-wave mixing without the addition of harmful Kerr terms. In addition to
reducing power dependent frequency shifts, such a pure three-wave mixer can be tessellated for increased dynamic range or bandwidth. Experimental results for
a non-degenerate amplifier based on the proposed pure third order non-linearity will be reported.
1 Work supported by ARO, AFOSR, and YINQE.
9:48AM E51.00008 Improving the Efficiency of Josephson Photomultipliers , KONSTANTIN NESTEROV,

University of Wisconsin-Madison, MARIUS SCHONDORF, Saarland University, ALEXANDER OPREMCAK, IVAN PECHENEZHSKIY, ROBERT MCDER-
MOTT, University of Wisconsin-Madison, FRANK WILHELM, Saarland University, MAXIM VAVILOV, University of Wisconsin-Madison We discuss possible
strategies to increase the sensitivity of Josephson photomultipliers (JPMs) based on current-biased Josephson junctions connected to microwave transmission
lines. These devices were previously proposed for high-fidelity readout [1]. We consider a JPM at the end of a semi-infinite transmission line (TL) and apply the
input-output formalism to calculate contrast, which is defined as the difference between the detection probabilities with and without microwave radiation. We
compare this contrast calculated for a JPM that is coupled to a TL directly with that achieved for setups with additional matching elements between the JPM
and TL. We discuss the dependence of detection efficiency on the parameters of the microwave matching network. [1] Luke C. G. Govia, Emily J. Pritchett,
Canran Xu, B. L. T. Plourde, Maxim G. Vavilov, Frank K. Wilhelm, and R. McDermott, Phys. Rev. A 90, 062307 (2014).
10:00AM E51.00009 Near quantum limited amplification from inelastic Cooper-pair tunneling
, MAX HOFHEINZ, SALHA JEBARI, FLORIAN BLANCHET, ALEXANDER GRIMM, DIBYENDU HAZRA, ROMAIN ALBERT, CEA Grenoble, FABIEN
PORTIER, CEA Saclay Josephson parametric amplifiers approach quantum-limited noise performance but require strong external microwave pump tones
which make them more difficult to use than DC powered amplifiers: The pump tone can affect the device under test and requires expensive room-temperature
equipment. Inelastic Cooper pair tunneling processes through a small DC voltage-biased Josephson junction, where a tunneling Cooper pair dissipates its energy
2eV in the form of two photons are reminiscent of parametric down conversion. We show that these processes can be used to provide amplification near the
quantum limit without external microwave pump tone. We explain the measured gain and noise based on the P (E) theory of inelastic Cooper pair tunneling
and general fluctuationdissipation relations.
10:12AM E51.00010 Multimode phase-locking in a Josephson parametric oscillator , ANDREAS
BENGTSSON, Chalmers University of Technology, WALTRAUT WUSTMANN, Laboratory for Physical Sciences, VITALY SHUMEIKO, PER DELSING,
JONAS BYLANDER, Chalmers University of Technology Frequency-tunable resonators are versatile tools for microwave amplification at the quantum limit
of sensitivity, interaction between qubits and radiation in the circuit-QED architecture, and strong-coupling microwave quantum optics. We investigated non-
degenerate parametric resonance in multimode microwave superconducting resonators. Pumping is realized by modulating magnetic flux through the SQUID
attached to the cavity. Pumping at the sum-frequency of two modes provides parametric amplification. For low pumping strength, we observe the generation
of two-mode squeezed states, i.e., entangled modes when the input is the vacuum. For high pumping strength, exceeding a parametric instability threshold,
self-sustained parametric oscillations are observed in each mode. The sum of the phases of the mode fields is fixed, while the difference is uncertain in the
classical limit, and undergoes diffusion under the effect of quantum noise. This phenomenon significantly changes the statistics of entangled modes in the
oscillator state.
10:24AM E51.00011 Operating a Josephson parametric amplifier for optimal squeezing in a

dark matter axion search , MAXIME MALNOU, DANIEL PALKEN, WILLIAM KINDEL, JILA, Univ of Colorado - Boulder, LEILA VALE,
GENE HILTON, National Institute of Standards and Technology - Boulder, KONRAD LEHNERT, JILA, Univ of Colorado - Boulder Microwave squeezing,
as produced by a Josephson parametric amplifier (JPA), can accelerate a search for axionic dark matter [1]. In order to generate a squeezed state, the nonlinear
SQUID inductance in a JPA resonant circuit may be pumped in three distinct ways: with a single tone near resonance [2], with a pair of tones symmetrically
detuned from resonance [3], or with a flux tone near twice resonance [4]. In this talk, we present experimental comparisons among these different methods of
generating a strong squeezed state, with particular attention given to the repercussions of each choice as regards the subsequent transport and measurement of
the state. We additionally discuss the fundamental limitations upon squeezed state generation. [1] Zheng, H. et al. Preprint at https://arxiv.org/abs/1607.02529
(2016). [2] Mallet, F. et al. Quantum state tomography of an itinerant squeezed microwave field. Phys. Rev. Lett. 106, 220502 (2011). [3] Kamal, A. et
al. Signal-to-pump back action and self-oscillation in double-pump Josephson parametric amplifier. Phys. Rev. B 79, 184301 (2009). [4] Yamamoto, T. et al.
Flux-driven Josephson parametric amplifier. App. Phys. Lett. 93, 042510 (2008).
10:36AM E51.00012 Towards 90% efficient generation, transport, and readout of a microwave
squeezed state , DANIEL PALKEN, MAXIME MALNOU, WILLIAM KINDEL, JILA, Univ of Colorado - Boulder, LEILA VALE, GENE HILTON,
National Institute of Standard and Technology - Boulder, KONRAD LEHNERT, JILA, Univ of Colorado - Boulder A Josephson parametric amplifier (JPA)
can be used as a phase sensitive amplifier to create a squeezed state of the microwave vacuum, which can in turn be detected with a second JPA [1]. Such an
arrangement, known as a squeezed state receiver, can be used to circumvent the vacuum fluctuations that ultimately limit the search for dark matter axions [2].
But the benefit of the squeezed state is diminished to the degree that the state is lost in transit from one JPA to the other. In this talk we detail the sources
of loss in the microwave path, along with strategies for their minimization. In conjunction, we describe how the choice of JPA pump modality impacts this loss
budget.
10:48AM E51.00013 A photon capture approach to Josephson photomultiplier-based qubit

measurement , ALEXANDER OPREMCAK, IVAN PECHENEZHSKIY, Univ of Wisconsin, Madison, CALEB HOWINGTON, Syracuse University,
CHRIS WILEN, MATTHEW BECK, EDWARD LEONARD JR., KONSTANTIN NESTEROV, MAXIM VAVILOV, Univ of Wisconsin, Madison, BRITTON
PLOURDE, Syracuse University, ROBERT MCDERMOTT, Univ of Wisconsin, Madison Scalable high-fidelity qubit measurement is essential to the realization
of a fault tolerant quantum processor. Here we outline a new approach whereby microwave pointers states are transferred between a dispersively coupled qubit
readout resonator and an auxiliary resonator that is probed by a Josephson photomultplier (JPM). We describe the design, fabrication, and characterization of
the JPM chips and discuss experiments to benchmark qubit measurement fidelity. These efforts are an intermediate step towards interfacing superconducting
qubit circuits with Single Flux Quantum (SFQ) digital logic in order to reduce room temperature hardware overhead and latency of classical post-processing.

Session E52 GQI: Semiconductor Qubits: Quantum Dot Readout and Sensing 399 - Ferdinand
Kuemmeth, University of Copenhagen
8:00AM E52.00001 Threshold Dynamics of a Semiconductor Single Atom Maser1 , YINYU LIU,
Department of Physics, Princeton University, Princeton, New Jersey 08544 Photon emission from single emitters provides fundamental insight into the
detailed interaction between light and matter. Here we demonstrate a semiconductor single atom maser (SeSAM) that consists of a single InAs double quantum
dot (DQD) that is coupled to a high quality factor microwave cavity. A finite bias results in population inversion in the DQD, enabling sizable cavity gain and
stimulated emission. We develop a pulsed-gate approach that allows the SeSAM to be tuned across the masing threshold. The cavity output power as a function
of DQD current is in good agreement with single atom maser theory once a small correction for lead emission is included. Photon statistics measurements show
that the second-order correlation function of intra-cavity photon number, nc , crosses over from hn2c i/hnc i2 = 2.1 below threshold to hn2c i/hnc i2 = 1.2 above
threshold. Large fluctuations are observed at threshold.
1 In
collaboration with J. Stehlik, C. Eichler, X. Mi, T. R. Hartke, M. J. Gullans, J. M. Taylor and J. R. Petta. Supported by the NSF and the Gordon
and Betty Moore Foundations EPiQS initiative through grant no. GBMF4535.
8:36AM E52.00002 Mixing-Chamber Preamplifier for Spin Qubit Readout1 , MATTHEW CURRY, Uni-
versity of New Mexico, ANDREW MOUNCE, TROY ENGLAND, RONALD MANGINELL, JOEL WENDT, TAMMY PLUYM, STEPHEN CARR, MALCOLM
CARROLL, Sandia National Laboratories Spin qubit states are often read out with a nearby charge sensor. To improve signal-to-noise ratio (SNR) and
bandwidth, we amplify a charge sensor with a low-current-bias, silicon-germanium heterojunction-bipolar-transistor (HBT) [Curry et al., APL 106, 203505
(2015)]. The HBT is located at the mixing chamber of a dilution refrigerator, which minimizes parasitic capacitance and amplifies signal before fridge noise is
introduced. Using the HBT-charge-sensor circuit, we tune a few-electron quantum dot (QD) into resonance with a donor-like object and observe singlet-triplet
(ST) behavior. ST separation in this MOS donor-implanted-QD molecular system is measured using magnetospectroscopy to be approximately 100 eV. The
low current bias of the HBT minimizes both heating of the charge-sensed QD as well as maintains an overall low power at the mixing chamber. HBT bias
impact on QD electron temperature is examined and we find that the HBT preamplifier can operate at around 100 nW with a current gain of around 500
without influencing the electron temperature, which is around 150 mK. We will also examine single-shot readout of a charge state using the HBT preamplifier.
1 SandiaNational Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department
of Energy under Contract No. DE-AC04-94AL85000.
8:48AM E52.00003 Comparing SiGe HBT Amplifier Circuits for Fast Single-shot Spin Readout
, TROY ENGLAND, Sandia National Labs, MATTHEW CURRY, University of New Mexico/Sandia National Labs, STEPHEN CARR, ANDREW MOUNCE,
RYAN JOCK, PETER SHARMA, Sandia National Labs, CHLOE BUREAU-OXTON, University of Sherbrooke/Sandia National Labs, MARTIN RUDOLPH,
TERRY HARDIN, MALCOLM CARROLL, Sandia National Labs Fast, low-power quantum state readout is one of many challenges facing quantum information
processing. Single electron transistors (SETs) are potentially fast, sensitive detectors for performing spin readout. From a circuit perspective, however, their
output impedance and nonlinear conductance are ill suited to drive the parasitic capacitance of coaxial conductors used in cryogenic environments, necessitating
a cryogenic amplification stage. We will compare two amplifiers based on single-transistor circuits implemented with silicon germanium heterojunction bipolar
transistors. Both amplifiers provide gain at low power levels, but the dynamics of each circuit vary significantly. We will explore the gain mechanisms, linearity,
and noise of each circuit and explain the situations in which each amplifier is best used. This work was performed, in part, at the Center for Integrated
Nanotechnologies, a U.S. DOE Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multi-program laboratory operated by Sandia
Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy under Contract No. DE-AC04-94AL85000.
9:00AM E52.00004 High-Sensitivity Charge Detection with a Single-Lead Quantum Dot for
Scalable Quantum Computation1 , MATTHEW HOUSE, IAN BARTLETT, PRASANNA PAKKIAM, MATTHIAS KOCH, ELDAD PERETZ,
JOOST VAN DER HEIJDEN, TAKASHI KOBAYASHI, SVEN ROGGE, MICHELLE SIMMONS, Centre for Quantum Computation and Communication Tech-
nology, School of Physics, UNSW Australia We report the development of a high sensitivity semiconductor charge sensor based on a quantum dot coupled to
a single lead, designed to minimize the geometric requirements of a charge sensor for scalable quantum computing architectures. The quantum dot is fabricated
in Si:P using atomic precision lithography and its charge transitions are measured with rf reflectometry. A second quantum dot with two leads placed 42 nm
away serves as both a charge for the sensor to measure and as a conventional rf single electron transistor (rf-SET) with which to make a comparison of the
charge detection sensitivity. We demonstrate sensitivity equivalent to an integration time of 550 ns to detect a single charge with a signal-to-noise ratio of 1,
compared with an integration time of 55 ns for the rf-SET. This level of sensitivity is suitable for fast (< 15 s) single-spin readout in quantum information
applications, with a significantly reduced geometric footprint compared to the rf-SET. [Phys. Rev. Applied 6, 044016 (2016)]
1 This
research is supported by the Australian Research Council Centre of Excellence for Quantum Computation and Communication Technology (Project
No. CE110001027) and the U.S. Army Research Office under Contract No. W911NF-13-1-0024.
9:12AM E52.00005 Single-shot readout of accumulation mode Si/SiGe spin qubits using RF
reflectometry , CHRISTIAN VOLK, FREDERICO MARTINS, FILIP MALINOWSKI, CHARLES M. MARCUS, FERDINAND KUEMMETH, Center
for Quantum Devices, Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen, Denmark Spin qubits based on gate-defined quantum dots are
promising systems for realizing quantum computation. Due to their low concentration of nuclear-spin-carrying isotopes, Si/SiGe heterostructures are of particular
interest. While high fidelities have been reported for single-qubit and two-qubit gate operations, qubit initialization and measurement times are relatively slow.
In order to develop fast read-out techniques compatible with the operation of spin qubits, we characterize double and triple quantum dots confined in undoped
Si/Si0.7 Ge0.3 heterostructures using accumulation and depletion gates and a nearby RF charge sensor dot. We implement a RF reflectometry technique that
allows single-shot charge read-out at integration times on the order of a few s. We show our recent advancement towards implementing spin qubits in these
structures, including spin-selective single-shot read-out.
9:24AM E52.00006 Response of a SET to large rf interference signals , RUPERT LEWIS, C. THOMAS
HARRIS, ERIC SHANER, Sandia Natl Labs Single electron transistors (SETs) fabricated from aluminum thin films and Al/AlOx Josephson tunnel junctions
can be added to other structures as charge sensors with large intrinsic bandwidthfor example, the charge sensing corral of an electrons on helium quantum
chip. We characterized a SET at temperature T=40 mk for its ability to tolerate extraneous radio frequency (rf) interference in such applications at frequencies
from 10 kHz to 50 MHz. Our SET, with charging energy, Ec 1 K, normal resistance Rn 600 k, and peak measured charge sensitivity of Sp = 5

105 electrons/ Hz maintained usable sensitivity (S <1 103 electrons/ Hz) when subjected to rf signals of strength greater than +/- 9 electrons. This
suggests for frequencies well below fc 1/2Rn Cj where Cj is the junction capacitance, that SETs respond nearly instantaneously even to large rf signals.
Exploiting this knowledge, we were able to cancel a known rf signal at 1 MHz nearly recovering the charge sensitivity in the absence of rf signalsa result we
expect will hold to higher frequencies. Work performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for
the U.S. Department of Energy (DOE) Office of Science by Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories
(Contract DE-AC04-94AL85000). Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned
subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
9:36AM E52.00007 Towards ultra-high single-shot readout fidelity of an electron spin qubit
through an enhanced latching mechanism , PATRICK HARVEY-COLLARD, Univ of Sherbrooke, BENJAMIN DANJOU, McGill
University, JASON DOMINGUEZ, GREGORY A. TEN EYCK, JOEL R. WENDT, TAMMY PLUYM, MICHAEL P. LILLY, Sandia National Laboratories,
WILLIAM A. COISH, McGill University, MICHEL PIORO-LADRIRE, Univ of Sherbrooke, MALCOLM S. CARROLL, Sandia National Laboratories The
readout of semiconductor spin qubits relies on a spin-to-charge conversion that maps spin states to a transient charge state detected by a charge sensor.
Readout fidelities currently lag behind qubit control fidelities and have become a significant bottleneck. In this work, we study an enhanced latching readout
and directly compare the mechanisms and benefits with the conventional spin blockade readout. Using a silicon quantum dot coupled to a single donor atom,
we demonstrate that the single shot signal lifetime and amplitude can be enhanced by at least factors of 10 and 5 respectively, potentially leading to > 99.9 %
fidelity. Finally, the enhanced latching readout functions with double quantum dot singlet-triplet qubits and also works when the charge sensor position is such
that the conventional (2,0)-(1,1) charge signal would vanish. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of
Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-program laboratory operated
by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE under contract DE-AC04-94AL85000.
9:48AM E52.00008 Role of metastable charge states in a quantum-dot spin-qubit readout1 ,

JEFFREY MASON, University of Waterloo, SERGEI STUDENIKIN, ALICIA KAM, ZBIG WASILEWSKI, ANDREW SACHRAJDA, National Research Council
Canada, JAN KYCIA, University of Waterloo Readout of a singlet-triplet qubit requires a spin-to-charge conversion mechanism, typically employing the spin
blockade phenomenon, by which each spin state is mapped to a unique charge state followed by a charge state measurement using an electric field sensor such
as a quantum point contact.2 We investigate alternative mechanisms for spin-to-charge conversion involving metastable excited charge states made possible by
an asymmetry in the tunneling rates to the leads.3 This technique is used to observe Landau-Zener-Stuckelberg oscillations of the S-T+ qubit within the (1,0)
region of the charge stability diagram.4 The oscillations are phase shifted relative to those detected using the standard technique and display a non-sinusoidal
waveform due to the increased relaxation time from the metastable state.5
1 NSERC
2 Pettaet al., Science 327, 669 (2010).
3 Studenikin et al., Appl. Phys. Lett. 101, 233101 (2012).
4 Mason et al., Phys. Rev. B 92, 125434 (2015).
5 Granger et al., Phys. Rev. B 91, 115309 (2015).
10:00AM E52.00009 Keldysh meets Lindblad: Correlated Gain and Loss in Higher Order
Perturbation Theory , TOM STACE, CLEMENS MUELLER, University of Queensland Motivated by correlated decay processes driving gain,
loss and lasing in driven artificial quantum systems, we develop a theoretical technique using Keldysh diagrammatic perturbation theory to derive a Lindblad
master equation that goes beyond the usual second order perturbation theory. We demonstrate the method on the driven dissipative Rabi model, including
terms up to fourth order in the interaction between the qubit and both the resonator and environment. This results in a large class of Lindblad dissipators
and associated rates which go beyond the terms that have previously been proposed to describe similar systems. All of the additional terms contribute to the
system behaviour at the same order of perturbation theory. We then apply these results to analyse the phonon-assisted steady-state gain of a microwave field
driving a double quantum-dot in a resonator. We show that resonator gain and loss are substantially affected by dephasing- assisted dissipative processes in the
quantum-dot system. These additional processes, which go beyond recently proposed polaronic theories, are in good quantitative agreement with experimental
observations.
10:12AM E52.00010 Gate-Sensing the Potential Landscape of a GaAs Two-Dimensional Elec-

tron Gas , XANTHE CROOT, ALICE MAHONEY, SEBASTIAN PAUKA, JAMES COLLESS, DAVID REILLY, School of Physics, University of Sydney.
Engineered Quantum Systems, ARC Centre of Excellence., JOHN WATSON, SAEED FALLAHI, Department of Physics and Birck Nanotechnology Center, Pur-
due University, GEOFF GARDNER, School of Materials Engineering and Birck Nanotechnology Center, Purdue University, MICHAEL MANFRA, Department
of Physics, School of Materials Engineering and Birck Nanotechnology Center, Purdue University, HONG LU, ARTHUR GOSSARD, Materials Department,
University of California, Santa Barbara In situ dispersive gate sensors hold potential as a means of enabling the scalable readout of quantum dot arrays.
Sensitive to quantum capacitance, dispersive sensors have been used to detect inter- and intra-dot transitions in GaAs double quantum dots [1], and can
distinguish the spin states of singlet triplet qubits [2]. In addition, the gate-sensing technique is likely of value in probing the physics of Majorana zero modes
in nanowire devices [3]. Beyond the readout signatures associated with charge and spin configurations of qubits, gate-sensing is sensitive to trapped charge
in the potential landscape. Here, we report gate-sensing signals arising from tunnelling of electrons between puddles of trapped charge in a GaAs 2DEG. We
examine these signals in a family of different devices with varying mobilities, and as a function of temperature and bias. Implications for qubit readout using
the gate-sensing technique are discussed. [1] Colless, J. et al. PRL 110, 046805 (2013), [2] House, M.G. et al, Nat. Comms. 6, 8848 (2015), [3] Karzig, T. et
al, arXiv:1610.05289v2 (2016)
10:24AM E52.00011 Quantum memristor based on coupled quantum dots , GREGORY W. HOLLOWAY,
Institute for Quantum Computing, University of Waterloo, YING LI, SIMON C. BENJAMIN, G. ANDREW D. BRIGGS, Department of Materials, University
of Oxford, JONATHAN BAUGH, Institute for Quantum Computing, University of Waterloo, JAN A. MOL, Department of Materials, University of Oxford
The memristor is a proposed fourth fundamental circuit element whose electrical resistance is determined by the current that has previously passed through it.
Realization of devices that exhibit these characteristics could allow for the implementation of low power non-volatile memory and neuromorphic computing. Here,
we propose and demonstrate a novel memristive system using two capacitively coupled Si metal-oxide-semiconductor quantum dots in a parallel configuration.
The current flowing through one dot is controlled by the charge state of the other dot via the capacitive coupling. By connecting the applied bias to both dots
(making this a two-terminal device), the charge state of the control dot depends on the bias. This allows a hysteretic evolution to take place with an applied
AC bias, under certain conditions. The properties of the current hysteresis are modulated through the application of DC voltages to the electrostatic gates that
define the dots, providing a means to tune the behavior in-situ. Unlike classical memristive systems, this quantum memristive system shows stochastic behavior
due to quantum jumps of the charge state of the control dot.
10:36AM E52.00012 Time Division Multiplexing of Semiconductor Qubits , MARIE CLAIRE JARRATT,
JOHN HORNIBROOK, XANTHE CROOT, ARC Centre of Excellence for Engineered Quantum Systems, School of Physics, The University of Sydney, JOHN
WATSON, GEOFF GARDNER, SAEED FALLAHI, MICHAEL MANFRA, Department of Physics and Astronomy, Purdue University, DAVID REILLY, ARC
Centre of Excellence for Engineered Quantum Systems, School of Physics, The University of Sydney Readout chains, comprising resonators, amplifiers, and
demodulators, are likely to be precious resources in quantum computing architectures. The potential to share readout resources is contingent on realising efficient
means of time-division multiplexing (TDM) schemes that are compatible with quantum computing. Here, we demonstrate TDM using a GaAs quantum dot
device with multiple charge sensors. Our device incorporates chip-level switches that do not load the impedance matching network. When used in conjunction
with frequency multiplexing, each frequency tone addresses multiple time-multiplexed qubits, vastly increasing the capacity of a single readout line.

Session D1 APS: APS Prizes & Awards Ceremony New Orleans Theater B -
5:45PM D1.00001 APS Prizes and Awards Ceremonial Session

Session D2 SPS FGSA: Building Your Undergraduate Physics Career 389 -
5:45PM D2.00001 Building Your Undergraduate Physics Career
Tuesday, March 14, 2017 10:00AM - 4:00PM

Session E55 APS: Graduate School Fair Hall J - Crystal Bailey, APS
10:00AM E55.00001 Graduate School Fair

Session F1 DMP DCOMP: Computational Discovery and Design of Novel Materials V 260 -
Valentino Cooper, ORNL
11:15AM F1.00001 Fast and accurate covalent bond predictions using perturbation theory in
chemical space , KUANG-YU CHANG, ANATOLE VON LILIENFELD, University of Basel I will discuss the predictive accuracy of perturbation
theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have
investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows
in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within
1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table[1]. When
applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations
hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants [2].
[1] K. Y. S. Chang et al J. Chem. Phys. (2016)
[2] K. Y. S. Chang, O. A. von Lilienfeld, in preparation (2017); M. to Baben et al J. Chem. Phys. (2016); A. Solovyeva, O. A. von Lilienfeld Phys. Chem.
Chem. Phys. (2016)
11:27AM F1.00002 New discovery tools for molecular materials design , HEATHER KULIK, TERRY GANI,
JON PAUL JANET, MIT First-principles modeling has emerged as a critical component of materials screening and design, particularly for bulk systems
with limited compositional degrees of freedom. However, strategies for molecular materials design have lagged behind the heterogeneous screening efforts,
owing to the larger chemical space spanned by such molecular motifs. Aiming to overcome current limitations in molecular discovery, we present our recently
introduced open-source molSimplify1 toolkit. This software enables rapid, automated structure generation and discovery by building accurate geometries to
enable high-throughput screening through a unique divide-and-conquer approach; it interfaces to multi-million-molecule databases to enable discovery; and we
present recent strategies2 adapted from the therapeutic drug design community to enable truly rational and iteratively-improved design strategies. Finally, we
present our recent efforts on further acceleration of discovery both through high-throughput, high-quality guesses for transition states away from equilibrium and
multi-resolution modeling using artificial neural networks with quantified uncertainty. 1 E. I. Ioannidis, T. Z. H. Gani, and H. J. Kulik molSimplify: A toolkit
for automating discovery in inorganic chemistry Journal of Computational Chemistry, 37, 2106-2117 (2016). 2 T. Z. H. Gani, E. I. Ioannidis, and H. J. Kulik
Computational Discovery of Hydrogen Bond Design Rules for Electrochemical Ion Separation Chemistry of Materials, 28, 6207-6218 (2016).
11:39AM F1.00003 Design of Beta Phase Mo2 C Catalyst for Hydrogen Evolution Reaction via
Nanoparticle Morphology Control: Insights from First Principles Methods and Kinetic Modeling
, TIMOTHY T. YANG, WISSAM A. SAIDI, University of Pittsburgh Transition metal carbides, in particular -phase Mo2 Cs, are garnering increased attention
as hydrogen evolution reaction (HER) catalysts due to their favorable synthesis conditions, stability and high catalytic efficiency. We use a thermodynamic
approach in conjunction with density functional theory and a kinetic model of exchange current density to systematically study the HER activity of -Mo2 C under
different experimental conditions. We show that (011) surface has the highest HER activity because this surface does not expose strong Mo-based hydrogen
adsorption sites. We give definite maps between nanoparticle morphologies and experimental synthesis conditions, and show that an increase of hydrogen partial
pressure during synthesis can expose (011) surface up to 90 percent, which increase by extension the HER activity. The volcano plot shows that under these
optimum conditions, the NP exchange current densities can be increased by more than one order to 105 A/cm2 , that is only slightly smaller than that of Pt
(111).
11:51AM F1.00004 Direct partial oxidation of methane via single-site chemistry1 , ARVIN KAKEKHANI,
Stanford University, JENS NORSKOV, Stanford University, SLAC national accelerator laboratory Methane (CH4 ), the cheapest source of hydrocarbons, is a
difficult-to-store and hard-to-convert chemical, due to strong and isotropic C-H bonds. Having a selective and efficient method to partially oxidize methane into
more useful chemicals including methanol, formaldehyde and alkenes has long been an open challenge for catalysis community. The main challenge is selectivity:
if a catalytic material interacts strongly with methane, sufficient to break one C-H bond, it breaks all other bonds of the derivative molecules, as well. This leads
to over-oxidization to CO2 . Here using density functional theory (DFT) modelings, we discuss the possibility of using defective (vacancy rich) 2-d materials
e.g., MoS2 to effectively trap single transition metal atoms; thereby, creating a single-site chemistry to enhance the selectivity of methane oxidation process. A
single-site chemistry leads to competition between intermediates and products for limited active sites. Our strategy is to use this as an effective means to block
unwanted reaction pathways leading to over-oxidization.
1 United States department of energy
12:03PM F1.00005 5-fold increase of hydrogen uptake in MOF74 through linker decorations1 ,
T. THONHAUSER, S. ZULUAGA, D. HARRISON, E. WELCHMAN, C. ARTER, Wake Forest University We present ab initio results for linker decorations
in Mg-MOF74i.e. attaching various metals M = Li, Na, K, Sc, Cr, Mn, Fe, Ni, Cu, Zn, Rb, Pd, Ag, and Pt near the ring of the linkercreating new
strong adsorption sites and thus maximizing small molecule uptake.2 We find that in most cases these decorations influence the overall form and structure of
Mg-MOF74 only marginally. After the initial screening we chose metals that bind favorably to the linker and further investigate adsorption of H2 , CO2 , and
H2 O for M = Li, Na, K, and Sc. For the case of H2 we show that up to 24 additional guest molecules can be adsorbed in the MOF unit cell, with binding
energies comparable to the original open-metal sites at the six corners of the channel. This leads to a 5-fold increase of the molecule uptake in Mg-MOF74, with
tremendous impact on many applications in general and hydrogen storage in particularwhere the gravimetric hydrogen density increases from 1.63 mass% to
7.28 mass% and the volumetric density from 15.10 g H2 L1 to 75.50 g H2 L1 .
1 This work was supported by NSF Grant No. DMR1145968.

2 C. Arter, S. Zuluaga, D. Harrison, E. Welchman, and T. Thonhauser, Phys. Rev. B 94, 144105 (2016).
12:15PM F1.00006 Macrocycles inserted in graphene: from coordination chemistry on

graphene to graphitic carbon oxide.1 , WEI LIU, Beijing Computational Science Research Center, JINGYAO LIU, Institute of The-
oretical Chemistry, Jilin University, MAOSHENG MIAO, California State University Northridge Tuning the electronic structure and the chemical properties
of graphene by binding with metals has become a focus in the area of two dimension materials. Despite many interesting results and promising potentials,
the approach suffers from weak binding and the high reactivity of the metal atoms. On the other hand, many macrocyclic molecules such as crown ether
show strong and selective binding with metal atoms. The alliance of the two substances will largely benefit the two parallel fields: it will provide a scaffold for
coordination chemistry as well as a controllable method for tuning the electronic structure of graphene through strong binding with metals. Here, using crown
ether as an example, we demonstrate by first principles calculations that the embedment of macrocyclic molecules into graphene honeycomb lattice can be very
thermochemically favored. The embedment of crown ether on graphene can form a family of new two-dimensional materials that possess varying band gaps
and band edges. The one with highest O composition (C2 O), with similar structure features as graphilic C3 N4 , shows strong potentials for photolysis and as
true two-dimensional superconductor while binding with alkali metals.
1 Calculations
are performed on NSF-funded XSEDE resources (TG-DMR130005). This research is also supported by National Natural Science Foundation
of China (Grants No. 21373098) in China.
12:27PM F1.00007 Adsorbate phases of H on ZnO (1010) surface as a function of temperature
and pressure from first principles , MARIA E. STOURNARA, SERGEY V. LEVCHENKO, Fritz-Haber-Institut der MPG, Berlin, DE,
SANTIAGO RIGAMONTI, MARIA TROPPENZ, Humboldt-Universitat zu Berlin, Berlin, DE, OLIVER T. HOFMANN, Technische Universitat Graz, Graz, AT,
PATRICK RINKE, Aalto University, Helsinki, FI, CLAUDIA DRAXL, Humboldt-Universitat zu Berlin, Berlin, DE, MATTHIAS SCHEFFLER, Fritz-Haber-Institut
der MPG, Berlin, DE Zinc oxide (ZnO) is a highly multifunctional material with unique properties and a wide range of applications. To understand atomic
hydrogen adsorption on the thermodynamically stable (1010) surface at realistic H chemical potentials, we combine a first-principles cluster-expansion approach
with ab initio atomistic thermodynamics. Our study reveals that at coverages below 6%, H atoms adsorb exclusively on surface O. At higher coverages, H
adsorbs also on Zn, but there is an excess of O-H over Zn-H at all coverages, except 50% and 100%. Due to an interplay of long- and short-range electrostatic
interactions, neighboring O-H/Zn-H pairs form chains along surface -O-Zn- rows, with each chain anchored at the excess O-H, in a wide range of (T, pH2 ). Our
results offer a road map for H adsorption on the ZnO (1010) surface at various conditions, consolidating findings from previous experiments [1-4]. [1] Y.
Wang et al., PRL 95, (2005); [2] K. Ozawa and K. Mase, Phys. Stat. Sol. App. Mat. Sci. 207, (2010); [3] K. Ozawa and K. Mase, PRB 83, (2011); [4] J.
Deinert et al., PRB 91, (2015).
12:39PM F1.00008 Molecules coating magnetic nanoparticles for oil-field applications1 , SEBAS-
TIAN ZULUAGA, PRIYANKA MANCHANDA, SOKRATES PANTELIDES, Vanderbilt University Magnetic nanoparticles have recently attracted significant
attention in scientific and industrial communities due to their use in the fields of catalysis, spintronics, biomedical applications, and oil recovery and reservoir
characterization. However, these nanoparticles have to be protected with a coating layer of molecules that prevents the nanoparticles from oxidation, which is
known to occur in air, and from agglomeration into larger nanoparticles. Therefore, the binding of the molecules to the nanoparticles is critical before a large
scale implementation can be done. Here we report results of density functional theory calculations on several molecules (methylamine, acetic acid, boronic acid,
ethyl phosphate, and ethyl trihydroxysilane) and magnetic nanoparticles (Fe3 O4 , NiFe2 O4 , and Fe3 C). We focus on two main points: 1) the bond strength
between the organic molecule and the nano particle, and 2) how, H2 O and H+ in the oil well may facilitate the desorption of the molecules. The results show
that H+ and H2 O molecules facilitate the desorption of molecules reducing the bond strength by several eV. On the other hand, the results allow us to identify
and design molecules that exhibit the best performance in protecting each nanoparticle.
1 Supported by a grant from the Petroleum Institute, Abu Dhabi.
12:51PM F1.00009 Analysing and Rationalising Molecular and Materials Databases Using
Machine-Learning1 , SANDIP DE, MICHELE CERIOTTI, Ecole Polytechnique Federale de Lausanne, Lausanne, Switzerland Computational
materials design promises to greatly accelerate the process of discovering new or more performant materials. Several collaborative efforts are contributing to this
goal by building databases of structures, containing between thousands and millions of distinct hypothetical compounds, whose properties are computed by high-
throughput electronic-structure calculations. The complexity and sheer amount of information has made manual exploration, interpretation and maintenance
of these databases a formidable challenge, making it necessary to resort to automatic analysis tools. Here we will demonstrate how, starting from a measure
of (dis)similarity between database items built from a combination of local environment descriptors, it is possible to apply hierarchical clustering algorithms, as
well as dimensionality reduction methods such as sketchmap, to analyse, classify and interpret trends in molecular and materials databases, as well as to detect
inconsistencies and errors. Thanks to the agnostic and flexible nature of the underlying metric, we will show how our framework can be applied transparently
to different kinds of systems ranging from organic molecules and oligopeptides to inorganic crystal structures as well as molecular crystals.
1 Funded by National Center for Computational Design and Discovery of Novel Materials (MARVEL) and Swiss National Science Foundation
1:03PM F1.00010 Effect of Crystal Packing on the Electronic Properties of Molecular Crystals
, NOA MAROM, Carnegie Mellon University Large scale quantum mechanical simulations are performed to study the effect of crystal packing on the electronic
and optical properties of molecular crystals, which are essential for applications in organic electronics and photovoltaics. For structure prediction, we use the
massively parallel genetic algorithm (GA) package, GAtor, which relies on the evolutionary principle of survival of the fittest to find low-energy crystal structures
of a given molecule. Dispersion-inclusive DFT, implemented in the FHI-aims code, is used for structural relaxation and energy evaluations. The structure
generation package, Genarris, performs fast screening of randomly generated structures with a Harris approximation, whereby the molecular crystal density is
constructed by replicating the single molecule density, which is calculated only once. Many-body perturbation theory, within the GW approximation and the
Bethe-Salpeter equation (BSE), as implemented in the BerkeleyGW code, is employed to describe properties derived from charged and neutral excitations. We
show that transport, optical absorption, and singlet fission efficiency may be enhanced by modifying the crystal packing of TCS3 and rubrene.
1:39PM F1.00011 ChemHTPS - A virtual high-throughput screening program suite for the
chemical and materials sciences , MOHAMMAD ATIF FAIZ AFZAL, WILLIAM EVANGELISTA, JOHANNES HACHMANN, State University
of New York, University at Buffalo The discovery of new compounds, materials, and chemical reactions with exceptional properties is the key for the grand
challenges in innovation, energy and sustainability. This process can be dramatically accelerated by means of the virtual high-throughput screening (HTPS) of
large-scale candidate libraries. The resulting data can further be used to study the underlying structure-property relationships and thus facilitate rational design
capability. This approach has been extensively used for many years in the drug discovery community. However, the lack of openly available virtual HTPS tools
is limiting the use of these techniques in various other applications such as photovoltaics, optoelectronics, and catalysis. Thus, we developed ChemHTPS, a
general-purpose, comprehensive and user-friendly suite, that will allow users to efficiently perform large in silico modeling studies and high-throughput analyses
in these applications. ChemHTPS also includes a massively parallel molecular library generator which offers a multitude of options to customize and restrict the
scope of the enumerated chemical space and thus tailor it for the demands of specific applications. To streamline the non-combinatorial exploration of chemical
space, we incorporate genetic algorithms into the framework. In addition to implementing smarter algorithms, we also focus on the ease of use, workflow, and
code integration to make this technology more accessible to the community.
1:51PM F1.00012 Machine learning and pattern recognition from surface molecular
architectures.1 , ARTEM MAKSOV, University of Tennessee, Knoxville, MAXIM ZIATDINOV, Oak Ridge National Laboratory, SHINTARO FU-
JII, Tokyo Institute of Technology, BOBBY SUMPTER, SERGEI KALININ , Oak Ridge National Laboratory The ability to utilize molecular assemblies as
data storage devices requires capability to identify individual molecular states on a scale of thousands of molecules. We present a novel method of applying
machine learning techniques for extraction of positional and rotational information from ultra-high vacuum scanning tunneling microscopy (STM) images and
apply it to self-assembled monolayer of -bowl sumanene molecules on gold. From density functional theory (DFT) simulations, we assume existence of dis-
tinct polar and multiple azimuthal rotational states. We use DFT-generated templates in conjunction with Markov Chain Monte Carlo (MCMC) sampler and
noise modeling to create synthetic images representative of our model. We extract positional information of each molecule and use nearest neighbor criteria
to construct a graph input to Markov Random Field (MRF) model to identify polar rotational states. We train a convolutional Neural Network (cNN) on
a synthetic dataset and combine it with MRF model to classify molecules based on their azimuthal rotational state. We demonstrate effectiveness of such
approach compared to other methods. Finally, we apply our approach to experimental images and achieve complete rotational class information extraction.
1 This research was sponsored by the Division of Materials Sciences and Engineering, Office of Science, Basic Energy Sciences, US DOE
2:03PM F1.00013 Machine Learning of Accurate Energy-Conserving Molecular Force Fields ,
STEFAN CHMIELA, Machine Learning Group, Technische Universitat Berlin, ALEXANDRE TKATCHENKO, University of Luxembourg, HUZIEL SAUCEDA,
Fritz-Haber-Institut der Max-Planck-Gesellschaft, IGOR POLTAVSKY, University of Luxembourg, KRISTOF SCHUTT, KLAUS-ROBERT MULLER, Machine
Learning Group, Technische Universitat Berlin, GDML COLLABORATION Efficient and accurate access to the Born-Oppenheimer potential energy surface
(PES) is essential for long time scale molecular dynamics (MD) simulations. Using conservation of energy a fundamental property of closed classical and
quantum mechanical systems we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using
a restricted number of samples from ab initio MD trajectories (AIMD). The GDML implementation is able to reproduce global potential-energy surfaces of
intermediate-size molecules with an accuracy of 0.3 kcal/mol for energies and 1 kcal/mol/A for atomic forces using only 1000 conformational geometries for
training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, malonaldehyde, ethanol, uracil, and aspirin.
The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law
of energy conservation. The GDML approach enables quantitative MD simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby
allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods.

Session F2 DCOMP DMP SHOCK: Materials in Extremes III 261 - Mitchell Wood, Sandia National
Laboratories
11:15AM F2.00001 Hierarchical Multiscale Simulation: Scale-Bridging for Shock Response

of Energetic Materials , BRIAN BARNES, US Army Research Laboratory As part of a multiscale modeling effort, we present progress on
a challenge in continuum-scale modeling: the direct incorporation of complex molecular level processes in the constitutive evaluation. We use a concurrent
scale-bridging approach, with a hierarchical multiscale framework running in parallel to couple a particle-based model (the lower scale) to the constitutive
response in a finite-element multi-physics simulation (the upper scale). In this approach, many orders of magnitude in length scale separate the lower and upper
scales, and the lower scale is able to be used in the constitutive model for all elements of the upper scale. Molecular level response includes the constitutive
equation of state and non-equilibrium chemistry. Response dependent upon stochastic microstructure, such as porosity, and challenges for scale-bridging in
time are also discussed. The lower scale simulations of hexahydro-1,3,5-trinitro-s-triazine (RDX) use a force-matched coarse-grain model and dissipative particle
dynamics methods, and the upper scale simulates Taylor anvil and plate impact experiments. Results emphasize use of machine learning (via Gaussian process
regression, or kriging) that accelerates time to solution, and its comparison to fully on-the-fly runs.
In collaboration with: Kenneth Leiter, Richard Becker, Jaroslaw Knap, John Brennan, US Army Research Laboratory.
11:51AM F2.00002 Modeling of extended solids using DFT and evolutionary algorithms. ,
ISKANDER G BATYREV, US Army Research Lab. We present overview of our recent results on simulation of poly-CO, mixtures of N2 and H2, and mixtures
of N2 and CO gases in amorphous and crystalline phases under high pressure using density functional theory (DFT) and evolutionary algorithms. Structure of
N-H extended network under high pressure was modelled using the evolutionary program USPEX based on plane wave DFT calculations with norm-conserving
pseudopotentials. Range of the studied pressures was 10 50 GPa on compression, and from 50 to 10 GPa on isotropic decompression of the extended network.
Formation of an extended network with covalent bonds occurs between 30-50 GPa. Higher concentration of N requires higher pressure to form a covalent bond
network. New structure of NH extended solids with high symmetry and covalent bonds are predicted: with C2M(C2H-3) symmetry group for 9:1 ratio, with
PBAM (D2H+9) symmetry group for 4:1 ratio, and with P-1(CI-1) for 3:1 ratio of N2 to H2 gas. Modeling structure of N2-CO crystals using the same methods
resulted in formation of crystals with covalent bonds and high symmetry: P41212 (D4+4) for 50% of N2 and CO, CM (CS-3) for 80 N2 and 20% CO, and
R3 (C3-4) for 90% N2 and 10% CO at pressure of 50 GPa. We show that some of the structures, obtained at high pressures, may exist upon lowering of the
pressures.
12:03PM F2.00003 Multicale modeling of the detonation of aluminized explosives using SPH-
MD-QM method1 , QING PENG, Rensselaer Polytechnic Institute, GUANGYU WANG, GUI-RONG LIU, University of Cincinnati, SUVRANU DE,
Rensselaer Polytechnic Institute Aluminized explosives have been applied in military industry since decades ago. Compared with ideal explosives, aluminized
explosives feature both fast detonation and slow metal combustion chemistry, generating a complex multi-phase reactive flow. Here, we introduce a sequential
multiscale model of SPH-MD-QM to simulate the detonation behavior of aluminized explosives. At the bottom level, first-principles quantum mechanics (QM)
calculations are employed to obtain the training sets for fitting the ReaxFF potentials, which are used in turn in the reactive molecular dynamics (MD) simulations
in the middle level to obtain the chemical reaction rates and equations of states. At the up lever, a smooth particle hydrodynamics (SPH) method incorporated
ignition and growth model and afterburning model has been used for the simulation of the detonation and combustion of the aluminized explosive. Simulation
is compared with experiment and good agreement is observed. The proposed multiscale method of SPH-MD-QM could be used to optimize the performance
of aluminized explosives.
1 Theauthors would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant No. HDTRA1-13-1-
0025 and the Office of Naval Research grants ONR Award No. N00014-08-1-0462 and No. N00014-12-1-0527
12:15PM F2.00004 Novel Rubidium Poly-Nitrogen Energetic Materials , ASHLEY HUFF, BRAD STEELE,
IVAN OLEYNIK, University of South Florida High-nitrogen content compounds are being actively explored with the goal of discovering new high-energy
density materials with performance surpassing the conventional energetic materials such as HMX or RDX. Although pure polynitrogen compounds such as
cg-N are predicted to deliver 10-fold increase in detonation pressure and detonation velocity of 30 km/s, their synthesis and recovery at ambient conditions
is problematic. Doping polynitrogens with other elements is a viable route to promote metastability while reducing synthesis pressure. In this work, rubidium
poly-nitrides are being investigated as candidates for high energy density materials. Using first principles evolutionary structure search methods performed at
varying stoichiometries and several pressures ranging from 0 to 100 GPa, several new polynitrogen compounds have been discovered. The phase diagrams
containing thermodynamically stable and lowest metastable phases are calculated and the dynamical stability of the promising materials is investigated at various
pressures. Raman spectra and XRD patterns are also calculated to provide experimentally relevant information useful for identification of these compounds
during their synthesis.
12:27PM F2.00005 High fidelity probing of chemical moieties present in detonation plasmas ,
STEPHANIE JOHNSON, NICK GLUMAC, None The intersection of multiple shock waves offers new extreme conditions of pressure, temperature, and shear
flow that would not be seen under normal planar detonation conditions. A significant gap in knowledge exists between the computationally modeled and actual
physicochemical cascades occurring in the initial stages of the conversion/coupling of energy released during detonation. Experimental results show intensified
temperatures and pressures where multiple shocks merge and exhibit a reactive behavior varying from the classical detonation theory based on C-J or ZND
models. A newly-developed technique enables the collection of simultaneous imaging and spectra as detonation evolves. The HSFC data is gated to timescales
fast enough to avoid the obscuring carbon soot associated with the detonation fireball and maps UV/VIS/NIR emission spectra in a 50 ?m line across the
surface. This technique is able to provide information on molecular species present in and the rotational and vibrational molecular energies occurring within the
ionized plasma. Extensive studies have been done on plasmas from reacting energetic materials but their role in the formation and self-propagation of the shock
waves is unclear.
12:39PM F2.00006 Carbon Condensation during High Explosive Detonation with Time Re-
solved Small Angle X-ray Scattering1 , JOSHUA HAMMONS, MICHAEL BAGGE-HANSEN, MICHAEL NIELSEN, LISA LAUDERBACH,
RALPH HODGIN, SORIN BASTEA, LARRY FRIED, CHADD MAY, Lawrence Livermore Natl Lab, NICHOLAS SINCLAIR, Washington State University,
BRIAN JENSEN, RICK GUSTAVSEN, DANA DATTELBAUM, ERIK WATKINS, MILLICENT FIRESTONE, Los Alamos National Laboratory, JAN ILAVSKY,
Advanced Photon Source, Argonne National Laboratory, TONY VAN BUUREN, TREVOR WILLEY, Lawrence Livermore Natl Lab, LAWRENCE LIVERMORE
NATIONAL LAB COLLABORATION, LOS ALAMOS NATIONAL LABORATORY COLLABORATION, WASHINGTON STATE UNIVERSITY/ADVANCED
PHOTON SOURCE TEAM Carbon condensation during high-energy detonations occurs under extreme conditions and on very short time scales. Under-
standing and manipulating soot formation, particularly detonation nanodiamond, has attracted the attention of military, academic and industrial research. An
in-situ characterization of these nanoscale phases, during detonation, is highly sought after and presents a formidable challenge even with todays instruments.
Using the high flux available with synchrotron X-rays, pink beam small angle X-ray scattering is able to observe the carbon phases during detonation. This
experimental approach, though powerful, requires careful consideration and support from other techniques, such as post-mortem TEM, EELS and USAXS. We
present a comparative survey of carbon condensation from different CHNO high explosives.
1 This work was performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344.
12:51PM F2.00007 Synthesis, isolation, purification and characterization of nanocarbons de-

rived from detonated high explosives , MILLICENT FIRESTONE, BRYAN RINGSTRAND, RACHEL HUBER, DAVID PODLESAK,
KWYENTERO KELSO, Los Alamos National Laboratory Products evolved during the detonation of high explosives are primarily a collection of molecular
gases and solid carbon condensates. Examination of the post-detonation soot employing X-ray scattering, Raman spectroscopy, and electron microscopy has
revealed a wide range of interesting nano-architectures that are not readily attainable through other synthetic strategies. Critical to understanding the mechanism
of individual carbon particles during detonation requires their isolation and purification. To address this opportunity we are working to develop benign, low
temperature and non-oxidizing multistep purification schemes for isolation of the carbons from residual metals and more importantly, separation of the various
carbon phases based upon density differences. Room temperature aqueous phase extractions using sodium polytungstate, zinc chloride and tetrabromoethane
have yielded the greatest success. This multistep separation procedure applied to Composition B recovered soot will be presented. It is envisioned that the
recovered novel nanocarbons will be of significant value to both the shock physics and nanoscience communities.
1:03PM F2.00008 Extended Solids of Carbon Monoxide formed from Re2 (CO)12 , JENNIFER CIEZAK-
JENKINS, US Army Research Laboratory Extended solids are formed from simple molecular gases under extreme P/T and are of considerable interest as
high-energy-density materials. It has been postulated that a transformation from a single-bonded polymeric-like material back to the more stable triply-bonded
diatomic phase would be a highly exothermic process yielding large amounts of energy. The extended polymeric solid of CO was first reported and recovered from
high pressure conditions in 2005 [1]. Although the material was found to have potentially interesting energetic properties, it showed a number of stability issues,
degrading into CO2 and graphitic carbon over 3 to 5 days. As such, our lab has been focused on the identification of methods to increase the metastability of
the recovered solid. Metal carbonyls offer one such route for stabilization. In this talk, our progress in the study of the synthesis, characterization, and recovery
of extended solids of CO starting from Re2 (CO)12 to pressures near 50 GPa will be presented. I will discuss the analysis and the implications of these results.
New opportunities and challenges that have arisen in the course of our studies that will be pursued in the future will also be presented. Ref [1] Lipp, M. J.; et
al. Nat. Mater. 2005, 4 (3), 211-215.
1:15PM F2.00009 Thermal stability and performance of oxadiazole based energetic materials1 ,
ROMAN TSYSHEVSKIY, University of Maryland College Park, PHIL PAGORIA, Lawrence Livermore National Laboratory, ALEKSANDR SMIRNOV, Bakhirev
Scientific Research Institute of Mechanical Engineering, MAIJA KUKLJA, University of Maryland College Park, UNIVERSITY OF MARYLAND TEAM
Achievement of tailored properties of new energetic materials remains a great challenge. Among the most important and probably least understood criteria is
sensitivity of energetic materials to detonation initiation. Thermal stability is a key factor that defines sensitivity. Because of the appealing properties including
relatively low impact sensitivity, high decomposition temperature and low melting point, novel oxadiazole based energetic materials became attractive candidates
for using as melt-castable explosives. We report results of our DFT modeling that reveals kinetically and energetically most favorable decomposition mechanisms,
which govern thermal stability of the oxadiazole based materials. We show how reactivity and performance of the material depend on the chemical composition
and molecular structure of the material.
1 Research is supported by the US ONR (Grants N00014-16-1-2069 and N00014-16-1-2346) and NSF. We used NERSC, XSEDE and MARCC computa-
tional resources
1:27PM F2.00010 Measurements of observables during detonator function , LAURA SMILOWITZ, BRYAN
HENSON, DENNIS REMELIUS, LANL Thermal explosion and detonation are two phenomena which can both occur as the response of explosives to thermal
or mechanical insults. Thermal explosion is typically considered in the safety envelope and detonation is considered in the performance regime of explosive
behavior. However, the two regimes are tied together by a phenomenon called deflagration to detonation transition (DDT). In this talk, I will discuss experiments
on commercial detonators aimed at understanding the mechanism for energy release during detonator function. Diagnostic development towards measuring
temperature, pressure, and density during the extreme conditions and time scales of detonation will be discussed. Our current ability to perform table-top
dynamic radiography on functioning detonators will be described. Dynamic measurements of temperature, pressure, and density will be shown and discussion
of the function of a detonator will be given in terms of our current understanding of deflagration, detonation, and the transition between the two.

Session F3 DCMP: Topological Phases in Three Dimensions 262 - Ching-Kai Chiu, University of Maryland
11:15AM F3.00001 Polarization induced Z2 and Chern topological phases in a periodically

driving field , SHU-TING PI, SERGEY SAVRASOV, Univ of California - Davis Z2 and Chern topological phases such as newly discovered quantum
spin Hall and original quantum Hall states hardly both coexist in a single material due to their contradictory requirement on the timereversal symmetry (TRS).
We show that although the TRS is broken in systems with a periodically driving field, an effective TRS can still be defined provided the acfield is linearly
polarized or certain other conditions are satisfied. The controllable TRS provides us a route to manipulate contradictory phases by tuning the polarization. To
demonstrate the idea, we consider a tight-binding model that is relevant to several monolayered materials as a benchmark system. Our calculation shows not
only topological Z2 to Chern phase transition occurs but rich Chern phases are also observed. In addition, we also discussed the realization of our proposal
in real materials, such as spin-orbit coupled graphene and crystal Bismuth. This opens the possibility of manipulating various topological phases in a single
material and can be a promising approach to engineer new electronic states of matter.
11:27AM F3.00002 Topological Phases of a Su-Schrieffer-Heeger ladder system , SURAJ HEGDE,
KARMELA PADAVIC, Univ of Illinois - Urbana, WADE DEGOTTARDI, Joint Quantum Institute, University of Maryland, College Park, SMITHA VISHVESH-
WARA, Univ of Illinois - Urbana We study a ladder system whose legs are comprised of two Su-Schrieffer-Heeger (SSH) dimer chains. The parameters are
chosen so that the system exhibits particle-hole symmetry and has a Z x Z topological invariant . In the parameter space of the ladder system, we employ a
transfer matrix approach to chart out the topological phase diagram identifying two distinct topological phases and a trivial phase. Each topological phase is
marked by the existence of two zero energy edge-modes on either the top or bottom legs of the ladder. We consider the effect of disorder and (quasi-)periodicity
on the system; in the latter case, we show that the phase diagram is reminiscent of Hofstadters butterfly diagram. In addition, we consider the effect of finite
size on the edge-mode wave functions, the lifting of degeneracy of the zero modes and the phase boundaries. We briefly discuss the realization of the SSH
ladder system in cold atomic systems and its connections to Majorana wires.
11:39AM F3.00003 Knot cycles in (3+1)D topological phases , SYED RAZA, SHARMISTHA SAHOO, JEFFREY C.
Y. TEO, University of Virginia Multi-component knots in 3D can be tangled with trivial mutual linking number, for example the Borromean ring, Whitehead
link, Brunnian link and chain. In topological phases, topological strings such as vortices and line defects can carry low energy quasi-(1+1)D electronic degrees
of freedom. Moreover, they can exhibit non-trivial mutual statistics with other quasi-particles and quasi-strings. We consider the non-trivial knot cycles of these
topological strings in (3+1)D topological phases, moving one of the strings cyclically in time around the rest of the knot configuration, and study their quantum
statistical behaviors. In particular, we focus on their non-abelian statistics and non-local adiabatic pumping.
11:51AM F3.00004 Decorated defect condensate, a window to topological phase of matter ,

YIZHI YOU, University of Illinois Urbana-Champaign We investigate the unconventional quantum phases in 3d Weyl metals. The emergent boson fields,
coupling with the Weyl fermion bilinears, contain a Wess-Zumino-Witten term or topological term inherited from the momentum space monopoles carried
by Weyl points. Three types of unconventional quantum critical points will be studied in order: (1) The transition between two distinct symmetry breaking
phases whose criticality is beyond Landaus paradigm. (2) The transition between a symmetry breaking state to a topological ordered state. (3) The transition
between 3d topological order phase to trivial disordered phase whose criticality could be traced back to a Z2 symmetry breaking transition on the surface of 4d.
The essence of these unconventional critical points lies in the fact that the topological defect of an order parameter carries either a nontrivial quantum number
or a topological term so the condensation of the defects would either break some symmetry or give rise to a topological order phase with nontrivial braiding
statistics.
12:03PM F3.00005 Axionic instability near topological quantum phase transition , TATSUSHI
IMAEDA, YUKI KAWAGUCHI, YUKIO TANAKA, Department of Applied Physics, Nagoya University, MASATOSHI SATO, Yukawa Institute for Theoretical
Physics, Kyoto University Recently, axion electrodynamics in topological materials is one of the hot topics in condensed matter physics[1-3]. In particular, it
has been pointed out that axion electrodynamics exhibits instability with exotic electromagnetic response in the presence of background electric fields
[2]. In the presentation, we discuss the instability due to dynamical axion field near a topological phase transition, where the axion field may have a large
fluctuation decreasing the critical electric field of the instability. We report the electro-magnetic response of the axion field using two different model Hamiltonians.
[1] X.-L. Qi \textit{et al.}, Phys. Rev. B \textbf{78}, 195424 (2008).
[2] R. Li \textit{et al.}, Nat. Phys. \textbf{6}, 284 (2010).
[3] H. Ooguri \textit{et al.}, Phys. Rev. Lett. \textbf{108}, 161803 (2012).
12:15PM F3.00006 Axion electrodynamics, S-duality, and monoid of fractional topological

insulators in three dimensions1 , PENG YE, University of Illinois at Urbana-Champaign, MENG CHENG, Yale University, EDUARDO
FRADKIN, University of Illinois at Urbana-Champaign Fractional topological insulators in three dimensions admit fractional axion angles and fractionalized
bulk excitations. Most of previous studies on fractional topological insulators are based on parton (Gutzwiller projective) constructions of various types (e.g.,
Ye, Hughes, Maciejko, Fradkin 2016). In this talk, we report new results on fractional topological insulators. First, on a general ground, we study the S-duality
transformations of QED4 coupled to fractionalized matter. When time-reversal symmetry is imposed, the duality transformations directly apply to gauged
fractional topological insulators, leading to a sequence of quantized axion angles that are allowed by time-reversal symmetry. Second, we consider stacking
(monoid) operation among topological insulators and fractional topological insulators. The stacking operations generate all fractional topological insulators.
Third, we present a topological quantum field theory with symmetry, from which we may systematically derive fractional axion angles.
1 This work was supported in part by the NSF through grant DMR 1408713 at the University of Illinois.
12:27PM F3.00007 Higher-order Topological Insulators and Superconductors , FRANK SCHINDLER,

ASHLEY COOK, University of Zurich, MAIA GARCIA VERGNIORY, University of the Basque Country, TITUS NEUPERT, Univ of Zurich Symmetry-protected
topological bulk insulators in d dimensions are typically characterized by the presence of gapless modes localized on (d 1)-dimensional symmetry-preserving
boundary segments. Here, we introduce a class of three-dimensional topological insulators which calls for a generalization of this bulk-boundary correspondence:
while these systems host no gapless surface states for a generic symmetry-preserving termination, they feature topologically protected gapless edge states.
They are topologically protected by spatio-temporal symmetries and classified by a three-dimensional bulk Z2 invariant based on Wilson loop spectroscopy. We
give both time-reversal breaking and time-reversal invariant examples, with chiral and Kramers paired edge states, respectively. Possible realizations, including
topological insulators with triple-Q (, , ) magnetic order, are discussed. Furthermore, the equivalent concept for topological superconductors is explored:
We show that a three-dimensional superconductor with p + idx2 y2 pairing symmetry hosts chiral Majorana edge states. As well as being of great fundamental
interest, these phases may be important for a variety of lossless transport applications.
12:39PM F3.00008 Geometric Model of Topological Insulators from the Maxwell Algebra1 ,
GIANDOMENICO PALUMBO, University of Utrecht I propose a novel geometric model of time-reversal-invariant topological insulators in three dimensions
in presence of an external electromagnetic field. Their gapped boundary supports relativistic quantum Hall states and is described by a Chern-Simons theory,
where the gauge connection takes values in the Maxwell algebra. This represents a non-central extension of the Poincare algebra and takes into account both
the Lorentz and magnetic-translation symmetries of the surface states. In this way, I derive a relativistic version of the Wen-Zee term and I show that the
non-minimal coupling between the background geometry and the electromagnetic field in the model is in agreement with the main properties of the relativistic
quantum Hall states in the flat space.
1 Thiswork is part of the DITP consortium, a program of the Netherlands Organisation for Scientific Research (NWO) that is funded by the Dutch
Ministry of Education, Culture and Science (OCW).
12:51PM F3.00009 Non-Abelian fractional topological insulators in three spatial dimensions
from coupled wires , THOMAS IADECOLA, Boston University, TITUS NEUPERT, University of Zurich, CLAUDIO CHAMON, Boston University,
CHRISTOPHER MUDRY, Paul Scherrer Institute The study of topological order in three spatial dimensions constitutes a major frontier in theoretical
condensed matter physics. Recently, substantial progress has been made in constructing (3+1)-dimensional Abelian topological states of matter from arrays of
coupled quantum wires. In this talk, I will illustrate how wire constructions based on non-Abelian bosonization can be used to build and characterize non-Abelian
symmetry-enriched topological phases in three dimensions. In particular, I will describe a family of states of matter, constructed in this way, that constitute a
natural non-Abelian generalization of strongly correlated three dimensional fractional topological insulators. These states of matter support strongly interacting
symmetry-protected gapless surface states, and host non-Abelian pointlike and linelike excitations in the bulk.
1:03PM F3.00010 Anyon structure of fractional topological insulating slabs with gapped sur-
faces , ALEXANDER SIROTA, SHARMISTHA SAHOO, JEFFREY C.Y. TEO, Univ of Virginia, GIL YOUNG CHO, Korea Advanced Institute of Science
and Technology We consider fractional topological insulators (FTI) in three dimensions whose bulk quasiparticle excitations consist of partons coupled with a
Z2n+1 gauge theory. Their surface states can acquire an excitation energy gap by either breaking time reversal symmetry, charge U (1) symmetry, or preserving
both symmetries while introducing additional T-Pfaffian-like surface topological order. We theoretically study the anyon and symmetry structures of these
gapped surface states as well as quasi-(2 + 1)D slabs of FTI with distinct opposite gapped surfaces.
1:15PM F3.00011 Band geometry and electrical response of Chern insulators , ALBERT BROWN,
FENNER HARPER, RAHUL ROY, Univ of California - Los Angeles Band geometry plays an important role in the stability of fractionalized topological phases
in partially filled Chern bands. In Landau levels, the response to non-uniform electric fields is related to a geometric quantity, the Hall viscosity. Here we study
the connection between quantum band geometry and response to spatially varying electric fields and show that these responses may be used to probe band
geometric quantities.
1:27PM F3.00012 Entanglement Chern Number in Tree Dimensions1 , HIROMU ARAKI, University of Tsukuba,
TAKAHIRO FUKUI, Ibaraki University, YASUHIRO HATSUGAI, University of Tsukuba We have characterized some of topological phases by the entanglement
Chern number (e-Ch), which is defined as the Chern number of the entanglement Hamiltonian.2 The partition of the system is not necessarily spatial but can
be spin partition, which is the extensive partition. If a system respects the time reversal symmetry, the Chern number is trivial but the e-Ch can be non-zero.
For instance, the e-Ch characterizes the quantum spin Hall phase of the KaneMele model and its phase diagram by the Z2 topological number is successfully
reproduced by the e-Ch.3 For the FuKaneMele model,4 its weak phases are well described by the non trivial section e-Ch and the strong phase is characterized
by the existence of the Weyl points of the entanglement Hamiltonian.5
1 This work is partly supported by Grants-in- Aid for Scientific Research, Nos. 26247064, 25107005, and 16K13845 from JSPS.
2 T. Fukui and Y. Hatsugai, JPSJ, 83, 113705 (2014)
3 H. Araki, T. Kariyado, T. Fukui and Y. Hatsugai, JPSJ, 85, 043706 (2016)
4 L. Fu, C. L. Kane and E. J. Mele, PRL, 98, 106803 (2007)
5 H. Araki, T. Fukui and Y. Hatsugai, in preparation.
1:39PM F3.00013 Wilson operator algebras and ground states for coupled BF theories , APOORV
TIWARI, University of Illinois at Urbana Champaign, XIAO CHEN, Kavli Institute for theoretical physics at Santa Barbara, SHINSEI RYU, University of Illinois
at Urbana Champaign The multi-flavor BF theories in (3+1) dimensions with cubic or quartic coupling are the simplest topological quantum field theories
that can describe fractional braiding statistics between loop-like topological excitations (three-loop or four-loop braiding statistics). In this paper, by canonically
quantizing these theories, we study the algebra of Wilson loop and Wilson surface operators, and multiplets of ground states on three torus. In particular,
by quantizing these coupled BF theories on the three-torus, we explicitly calculate the S- and T -matrices, which encode fractional braiding statistics and
topological spin of loop-like excitations, respectively. In the coupled BF theories with cubic and quartic coupling, the Hopf link and Borromean ring of loop
excitations, together with point-like excitations, form composite particles.
1:51PM F3.00014 Glide-symmetric topological crystalline insulators with nonprimitive lattices

, HEEJAE KIM, SHUICHI MURAKAMI, Department of Physics, Tokyo Institute of Technology Topological crystalline insulators (TCIs) with glide symmetry
have been theoretically proposed recently. Such glide-symmetric TCIs are characterized by a Z2 topological number. In our previous work, we studied a phase
transition between the TCI phase and a normal insulator (NI) phase, and show that the Weyl semimetal phase intervenes between the TCI and the NI phases.
In this presentation, we consider this glide-symmetric TCI in nonprimitive lattices. In this case, the previous formula of the Z2 topological number does not
apply. We give a new formula of the Z2 topological number for glide-symmetric TCI on nonprimitive lattices, and describe how TCI-NI phase transitions occur
via emergence of Weyl nodes. We also apply the results to magnon systems and photonic crystals with glide symmetries.
2:03PM F3.00015 The quantitative relationship between polarization differences and the zone-
averaged shift photocurrent , BENJAMIN FREGOSO, TAKAHIRO MORIMOTO, Univ of California - Berkeley, JOEL E. MOORE, Univ
of California - Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, A relationship is derived between differences in electric
polarization between bands and the shift vector that controls part of a materials bulk photocurrent, then demonstrated in several models. Electric polarization
has a quantized gauge ambiguity and is normally observed at surfaces via the surface charge density, while shift current is a bulk property and gauge-invariant at
each point in momentum space. They are connected because the same optical transitions that are described in shift currents pick out a relative gauge between
valence and conduction bands. We treat subtleties arising when there are degenerate bands or points at the Brillouin zone where optical transitions are absent.
This relationship means that materials with significant interband polarization differences must have high bulk photocurrent, meaning that the modern theory of
polarization can be used as an efficiently calculable means to search for bulk photovoltaic material candidates.

Session F4 DBIO GSNP: Physics of Genome Organization: from DNA to Chromatin I 263 -
Alexandre Morozov, Rutgers University
11:15AM F4.00001 Escherichia coli chromosomal loci segregate from midcell with universal
dynamics , PAUL WIGGINS, University of Washington The structure of the Escherichia coli chromosome is inherently dynamic over the duration of
the cell cycle. Genetic loci undergo both stochastic motion around their initial positions and directed motion to opposite poles of the rod-shaped cell during
segregation. We developed a quantitative method to characterize cell-cycle dynamics of the E. coli chromosome in order to probe the chromosomal steady state
mobility and segregation process. By tracking fluorescently-labeled chromosomal loci in thousands of cells throughout the entire cell cycle, our method allows
for the statistical analysis of locus position and motion, the step-size distribution for movement during segregation, and the locus drift velocity. The robust
statistics of our detailed analysis of the wildtype E. coli nucleoid allow us to observe loci moving toward midcell prior to segregation, consistent with a replication
factory model. Then as segregation initiates, we perform a detailed characterization of the average segregation velocity of loci. Contrary to origin-centric models
of segregation, which predict distinct dynamics for oriC -proximal versus oriC -distal loci, we find that the dynamics of loci were universal and independent of
genetic position.
11:51AM F4.00002 De Novo Chromosome Structure Prediction , MICHELE DI PIERRO, RYAN R. CHENG, Rice
University, EREZ LIEBERMAN-AIDEN, Baylor College of Medicine, PETER G. WOLYNES, JOSE N. ONUCHIC, Rice University Chromatin consists of DNA
and hundreds of proteins that interact with the genetic material. In vivo, chromatin folds into nonrandom structures. The physical mechanism leading to these
characteristic conformations, however, remains poorly understood. We recently introduced MiChroM [1], a model that generates chromosome conformations by
using the idea that chromatin can be subdivided into types based on its biochemical interactions. Here we extend and complete our previous finding by showing
that structural chromatin types can be inferred from ChIP-Seq data. Chromatin types, which are distinct from DNA sequence, are partially epigenetically
controlled and change during cell differentiation, thus constituting a link between epigenetics, chromosomal organization, and cell development. We show that,
for GM12878 lymphoblastoid cells we are able to predict accurate chromosome structures with the only input of genomic data. The degree of accuracy achieved
by our prediction supports the viability of the proposed physical mechanism of chromatin folding and makes the computational model a powerful tool for future
investigations. [1] M. Di Pierro, et al. ; Transferable model for chromosome architecture; PNAS 2016 113 (43) 12168-12173
12:03PM F4.00003 Chromosomal Organization by an Interplay of Loop Extrusion and Com-

partment Interaction1 , JOHANNES NUEBLER, GEOFFREY FUDENBERG, MAXIM IMAKAEV, CAROLYN LU, ANTON GOLOBORODKO,
NEZAR ABDENNUR, LEONID MIRNY, Institute for Medical Engineering and Science, Massachusetts Institute of Technology (MIT), Cambridge, MA 02139,
USA The chromatin fiber in eukaryotic nuclei is far from being simply a confined but otherwise randomly arranged polymer. Rather, it shows a high degree
of spatial organization on all length scales, from individual nucleosomes up to well-segregated chromosome territories. On intermediate scales, chromosome
conformation capture techniques have revealed two ubiquitous modes of organization: an alternating structure of A/B compartments, where each type prefer-
entially associates with other base pairs of its type, and, typically on a smaller scale, the formation of topologically associating domains (TADs) with increased
association within each domain but not across boundaries. The mechanisms behind this organization are only beginning to emerge. We review how the model
of active loop extrusion can explain in a unified way such diverse phenomena as TAD formation and mitotic compaction and segregation, and we address in
particular to what extent the interplay of active loop extrusion and compartment structure is compatible with recent experiments that interfere with the loading
of the proposed loop extrusion factor cohesin.
1 4D Nucleome
12:15PM F4.00004 Elucidating the role of transcription in shaping the 3D structure of the
bacterial genome1 , HUGO B. BRANDAO, Graduate Program in Biophysics, Harvard University, XINDAN WANG, Harvard Medical School, DAVID
Z. RUDNER, Department of Microbiology and Immunobiology, Harvard Medical School, LEONID MIRNY, Institute for Medical Engineering and Science,
Massachusetts Institute of Technology Active transcription has been linked to several genome conformation changes in bacteria, including the recruitment of
chromosomal DNA to the cell membrane and formation of nucleoid clusters. Using genomic and imaging data as input into mathematical models and polymer
simulations, we sought to explore the extent to which bacterial 3D genome structure could be explained by 1D transcription tracks. Using B. subtilis as a model
organism, we investigated via polymer simulations the role of loop extrusion and DNA super-coiling on the formation of interaction domains and other fine-scale
features that are visible in chromosome conformation capture (Hi-C) data. We then explored the role of the condensin structural maintenance of chromosome
complex on the alignment of chromosomal arms. A parameter-free transcription traffic model demonstrated that mean chromosomal arm alignment can be
quantitatively explained, and the effects on arm alignment in genomically rearranged strains of B. subtilis were accurately predicted.
1 H.B. acknowledges support from the Natural Sciences and Engineering Research Council of Canada for a PGS-D fellowship
12:27PM F4.00005 A Minimal Polymer Model Integrates an Inverted Nuclear Geometry with
Conventional Hi-C Compartmentalization , MARTIN FALK, MIT, NATASHA NAUMOVA, UMass Medical, GEOFFREY FUDEN-
BERG, MIT, YANA FEODOROVA, Medical University Plovdiv, MAXIM IMAKAEV, Harvard Medical, JOB DEKKER, UMass Medical, IRINA SOLOVEI, LMU
Munich, LEONID MIRNY, MIT The organization of interphase nuclei differs dramatically across cell types in a functionally-relevant fashion. A striking
example is found in the rod photoreceptors of nocturnal mammals, where the conventional nuclear organization is inverted. In particular, in murine rods,
constitutive heterochromatin is packed into a single chromocenter in the nuclear center, which is encircled by a shell of facultative heterochromatin and then
by an outermost shell of euchromatin. Surprisingly, Hi-C maps of conventional and inverted nuclei display remarkably similar compartmentalization between
heterochromatin and euchromatin. Here, we simulate a de novo polymer model that is capable of replicating both conventional and inverted geometries while
preserving the patterns of compartmentalization as observed by Hi-C. In this model, chromatin is a polymer composed of three classes of monomers arranged in
blocks representing constitutive heterochromatin, facultative heterochromatin, and euchromatin. Different classes of monomers have different levels of attraction
to each other and to the nuclear lamina. Our results indicate that preferential interactions between facultative heterochromatin and constitutive heterochromatin
provide a possible mechanism to explain nuclear inversion when association with the lamina is lost.
12:39PM F4.00006 A maximum entropy model for chromatin structure , PAU FARRE, ELDON EMBERLY,
Simon Fraser University, EMBERLY GROUP TEAM The DNA inside the nucleus of eukaryotic cells shows a variety of conserved structures at different
length scales These structures are formed by interactions between protein complexes that bind to the DNA and regulate gene activity. Recent high throughput
sequencing techniques allow for the measurement both of the genome wide contact map of the folded DNA within a cell (HiC) and where various proteins are
bound to the DNA (ChIP-seq). In this talk I will present a maximum-entropy method capable of both predicting HiC contact maps from binding data, and
binding data from HiC contact maps. This method results in an intuitive Ising-type model that is able to predict how altering the presence of binding factors
can modify chromosome conformation, without the need of polymer simulations.
12:51PM F4.00007 The self-stirred genome: Bulk and surface dynamics of the chromatin
globule , ALEXANDRA ZIDOVSKA, Center for Soft Matter Research, Department of Physics, New York University Chromatin structure and dynamics
control all aspects of DNA biology yet are poorly understood. In interphase, time between two cell divisions, chromatin fills the cell nucleus in its minimally
condensed polymeric state. Chromatin serves as substrate to a number of biological processes, e.g. gene expression and DNA replication, which require it to
become locally restructured. These are energy-consuming processes giving rise to non-equilibrium dynamics. Chromatin dynamics has been traditionally studied
by imaging of fluorescently labeled nuclear proteins and single DNA-sites, thus focusing only on a small number of tracer particles. Recently, we developed an
approach, displacement correlation spectroscopy (DCS) based on time-resolved image correlation analysis, to map chromatin dynamics simultaneously across
the whole nucleus in cultured human cells [1]. DCS revealed that chromatin movement was coherent across large regions (45m) for several seconds. Regions
of coherent motion extended beyond the boundaries of single-chromosome territories, suggesting elastic coupling of motion over length scales much larger than
those of genes [1]. These large-scale, coupled motions were ATP-dependent and unidirectional for several seconds. Following these observations, we developed
a hydrodynamic theory of active chromatin dynamics, using the two-fluid model and describing the content of cell nucleus as a chromatin solution, which is
subject to both passive thermal fluctuations and active (ATP-consuming) scalar and vector events [2]. In this work we continue in our efforts to elucidate the
mechanism and function of the chromatin dynamics in interphase. We investigate the chromatin interactions with the nuclear envelope and compare the surface
dynamics of the chromatin globule with its bulk dynamics. [1] Zidovska A, Weitz DA, Mitchison TJ, PNAS, 110 (39), 15555, 2013 [2] Bruinsma R, Grosberg
AY, Rabin Y, Zidovska A, Biophys. J., 106 (9), 1871, 2014
1:27PM F4.00008 New insights into nucleosome positioning and spacing , RAZVAN CHEREJI, National
Institutes of Health, SRINIVAS RAMACHANDRAN, STEVEN HENIKOFF, Fred Hutchinson Cancer Research Center The basic units of DNA packaging
are called nucleosomes 147 bp of DNA wrapped around a histone octamer. Their locations on the chromosomes play an essential role in gene regulation.
We use a novel technique of mapping nucleosomes, which virtually eliminates the background noise that is characteristic of nucleosome maps generated by
other methods. We present a new method of obtaining precise measurements of inter-nucleosomal spacing at the single gene level, which confirms the linker
quantization hypothesis. We show that statistical mechanics can predict the genome-wide nucleosome organization in yeast. References: [1] RV Chereji et al.,
Phys. Rev. E 83, 050903 (2011) [2] RV Chereji and AV Morozov, J. Stat. Phys. 144, 379 (2011) [3] RV Chereji and AV Morozov, Proc. Natl. Acad. Sci.
U.S.A. 111, 5236 (2014) [4] D Ganguli et al., Genome Res. 24, 1637 (2014) [5] N Elfving et al., Nucleic Acids Res. 42, 5468 (2014) [6] HA Cole et al., Nucleic
Acids Res. 42, 12512 (2014) [7] RV Chereji and AV Morozov, Brief. Funct. Genomics 14, 50 (2015) [8] RV Chereji et al., Nucleic Acids Res. 44, 1036 (2016)
[9] J Ocampo et al., Nucleic Acids Res. 44, 4625 (2016) [10] H Qiu et al., Genome Res. 26, 211 (2016) [11] RV Chereji, S Ramachandran, S Henikoff, in
preparation
1:39PM F4.00009 Exploring the Interplay between DNA Sequence, Histone Tails and Nucle-
osome Dynamics , JOSHUA LEQUIEU, ANDRES CORDOBA, JUAN DE PABLO, University of Chicago The dynamics of individual nucleosomes
are influenced by both the underlying DNA sequence, as well as remodeling proteins that actively reposition nucleosomes along the genome. These remodeler
proteins extract positioning information from the histones themselves, where certain histone modifications facilitate the remodeling of nearby chromatin regions.
Recent work suggests that both of these processes occur simultaneously, with both DNA sequence and histone modifications thought to play different but
complementary roles, yet the details of these processes are still poorly understood. In this work, we examine the interplay between DNA sequence and histone
modifications using a detailed molecular model of the nucleosome. We demonstrate that DNA sequence plays an important role in the dynamics of nucleosome
repositioning and that different DNA sequences reposition via different mechanisms. We then show that certain histone tails play important roles in this process
by stabilizing metastable states, thereby encouraging specific rearrangements within the nucleosome and not others. Curiously, these histone tails are the same
ones known to recruit remodeler proteins, suggesting a mechanism by which DNA sequence, histone tails and chromatin remodeling are coupled.
1:51PM F4.00010 Mechanical properties of transription , STUART SEVIER, HERBERT LEVINE, Rice University
Over the last several decades it has been increasingly recognized that both stochastic and mechanical processes play a central role in transcription. Though
many aspects have been explained a number of fundamental properties are undeveloped. Recent results have pointed to mechanical feedback as the source of
transcriptional bursting and DNA supercoiling but a reconciliation of this perspective with preexisting views of transcriptional is lacking. In this work we present
a simple model of transcription where RNA elongation, RNA polymerase rotation and DNA supercoiling are coupled. The mechanical properties of each object
form a foundational framework for understanding the physical nature of transcription. The resulting model can explain several important aspects of chromatin
structure and generates a number of predictions for the mechanical properties of transcription.
2:03PM F4.00011 Spatial organization of chromatin domains and compartments in single chro-
mosomes , SIYUAN WANG, JUN-HAN SU, Harvard University, BRIAN BELIVEAU, Harvard Medical School, BOGDAN BINTU, JEFFREY MOFFITT,
Harvard University, CHAO-TING WU, Harvard Medical School, XIAOWEI ZHUANG, Harvard University The spatial organization of chromatin critically
affects genome function. Recent chromosome-conformation-capture studies have revealed topologically associating domains (TADs) as a conserved feature
of chromatin organization, but how TADs are spatially organized in individual chromosomes remains unknown. Here, we developed an imaging method for
mapping the spatial positions of numerous genomic regions along individual chromosomes and traced the positions of TADs in human interphase autosomes and
X chromosomes. We observed that chromosome folding deviates from the ideal fractal-globule model at large length scales and that TADs are largely organized
into two compartments spatially arranged in a polarized manner in individual chromosomes. Active and inactive X chromosomes adopt different folding and
compartmentalization configurations. These results suggest that the spatial organization of chromatin domains can change in response to regulation.

Session F5 DBIO DPOLY: Physics at Bio-Nano Interface II 264 - Binquan Luan, IBM T. J. Watson Research
Center
11:15AM F5.00001 Large Scale Molecular Simulation of Nanoparticle-Biomolecule Interactions

and their Implications in Nanomedicine , RUHONG ZHOU, IBM Research and Columbia University Nanoscale particles have
become promising materials in various biomedical applications, however, in order to stimulate and facilitate these applications, there is an urgent need for a
better understanding of their biological effects and related molecular mechanism/physics as well. In this talk, I will discuss some of our recent works, mostly
molecular modelling, on nanotoxicity and their implications in de novo design of nanomedicine. We show that carbon-based nanoparticles (carbon nanotubes,
graphene nanosheets, and fullerenes) can interact and disrupt the structures and functions of many important proteins. The hydrophobic interactions between
the carbon nanotubes and hydrophobic residues, particularly aromatic residues through the so-called - stacking interactions, are found to play key roles.
Meanwhile, metallofullerenol Gd@C82(OH)22 is found to inhibit tumour growth and metastases with both experimental and theoretical approaches. Graphene
and graphene oxide (GO) nanosheets show strong destructive interactions to E. coli cell membranes (antibacterial activity) and A amyloid fibrils (anti-AD,
Alzheimers disease, capability) with unique molecular mechanisms, while on the other hand, they also show a strong supportive role in enzyme immobilisation
such as lipases through lid opening. In particular, the lid opening is assisted by lipases sophisticated interaction with GO, which allows the adsorbed lipase to
enhance its enzyme activity. The lipase enzymatic activity can be further optimized through fine tuning of the GO surface hydrophobicity. These findings might
provide a better understanding of nanotoxicity at the molecular level with implications in de novo nanomedicine design.
11:51AM F5.00002 Heat generation and nanoscale thermal transport in thermo-magnetic ge-
netic cellular stimulation , RAHUL MUNSHI, IDOIA CASTELLANOS-RUBIO, ARND PRALLE, State Univ of NY - Buffalo Magnetic
nanoparticles act as heat sources, when exposed to alternating magnetic fields, creating steep temperature gradients around them. We studied the capabilities
of various geometrical distribution of such particles to be efficient transducers for stimulating cellular signaling, upon magnetic field application. We tagged
synthesized core-shell nanoparticles with fluorescent dye molecules and attached them via membrane proteins, effectively creating a sheet of particles, wrapped
around the cellular membrane. Exploiting the thermo-sensitivity of fluorescent proteins, we systematically studied temporal evolution of temperature gradients
with magnetic fields, by monitoring fluorescence intensity changes on the particles confined to particular geometrical arrangements, on cells as well as in fabri-
cated polymer matrices. We also studied the impact of magnetic dipolar interactions on heat generation in tightly packed self-assemblies, like particle chains
in magnetotactic bacteria. Lastly, we show how nanoparticles can be targeted with specificity to deep brain neurons to evoke remotely stimulated behavioral
changes in awake mice.
12:03PM F5.00003 Nano-plumbing with two-dimensional metamaterials , SAROJ DANGI, ROBERT RIEHN,
North Carolina State University It is well known that if a DNA molecule is confined to a nanochannel of size less than the radius of gyration of the molecule, the
entropy of the molecule is lowered and it is forced to stretch at equilibrium. Here we present the transport of DNA molecules in two dimensional metamaterials
which are made up of symmetric lattices formed by intersecting arrays of nanochannels. In this study, we introduce a hexagonal unit cell with asymmetries
in channel widths, where some channels are flow free. We demonstrate a DNA concentrator and a structure for buffer exchange of a single molecule. The
mechanism will be explained as a combination of flow forces and confinement energies, that can be independently set within the device.
12:15PM F5.00004 Theory of Passive Polymer Translocation Through Amphiphilic

Membranes1 , MARCO WERNER, Universitat Rovira i Virgili, Tarragona, Spain, JASPER BATHMANN, Technische Universitat Dresden, Dresden,
Germany, VLADIMIR BAULIN, Universitat Rovira i Virgili, Tarragona, Spain, JENS-UWE SOMMER, Leibniz-Institut fur Polymerforschung Dresden, Dresden,
Germany, ITN-SNAL SMART NANO-OBJECTS FOR ALTERATION OF LIPID-BILAYERS TEAM We propose a theoretical framework for examining the
translocation of flexible polymers through amphiphilic membranes: A generic model for monomer-membrane interactions is formulated and the Edwards equation
is employed for calculating the free energy landscape of a polymer in a membrane environment. By the example of homopolymers it is demonstrated that
polymer adsorption and the symmetry of conformations with respect to the membranes mid-plane trigger passive polymer translocation in a narrow window of
polymer hydrophobicity. We demonstrate that globular conformations can be taken into account by means of a screening of the external potential, which leads
to excellent agreement of predicted translocation times with dynamic lattice Monte Carlo (MC) simulations. The work opens a theoretical road-map on how to
design translocating flexible polymers by referring to universal phenomena only: adsorption and conformational symmetry. As confirmed by MC simulations on
amphiphilic polymers, promising candidates of translocating polymers in practice are short-block amphiphilic copolymers, which in the limit of small block sizes
resemble homopolymers on a coarse grained level.
1 We gratefully thank the European Unions funding of the Initial Training Network SNAL (grant agreement no. 608184) under the 7th Framework
Programme.
12:27PM F5.00005 Nanopore detection of DNA molecules in crowded neutral polymer

solutions1 , RAJESH KUMAR SHARMA, National University of Singapore, LIANG DAI, BioSystems and Micromechanics (BioSyM) IRG, Singapore-
MIT Alliance for Research and Technology (SMART) Centre, 138602, Singapore, PATRICK DOYLE, BioSyM IRG, SMART Centre, Singapore; Department of
Chemical Engineering, MIT, Cambridge, MA, USA, SLAVEN GARAJ, Department of Physics and Biomedical Engineering, National University of Singapore
Nanopore sensing is a precise technique for analysis of the structure and dynamics of individual biomolecules in different environments, and has even become
a prominent technique for next-gen DNA sequencing. In the nanopore sensor, an individual DNA molecule is electrophoretically translocated through a single,
nanometer-scaled pore in a solid-state membrane separating two chambers filled with electrolyte. The conformation of the molecule is deduced from modulations
in the ionic current through the pore during the translocation event. Using nanopores, we investigated the dynamics of the DNA molecules in a crowded solution
of neutral polymers of different sizes and concentrations. The translocation dynamics depends significantly on the size and concentration of the polymers, as
different contributions to the electrophoretic and entropic forces on the DNA molecules come into play. This setup offers an excellent, tuneable model-system
for probing biologically relevant questions regarding the behaviour of DNA molecules in highly confined and crowded environments.
1 Singapore-MIT Alliance for Research and Technology
12:39PM F5.00006 Confinement Effect on Structure and Elasticity of Proteins Interfacing

Polymers1 , HAOYU WANG, PINAR AKCORA, Stevens Institute of Technology E-beam patterned nanoporous PMMA thin films are used as templates
for protein functionalization to study the confinement effect on structural and mechanical properties of the globular lysozyme and the rod-shaped fibrinogen.
We characterize the structure and elasticity of these proteins tethered inside the pores, and discuss the relations between the concentration of attached proteins,
protein orientation and conformation in different pore sizes. Adhesion force mapping measured in atomic force microscopy reveals that the end-on attached
fibrinogens induce higher concentration than the side-on attached proteins. Fourier-transform infrared spectroscopic analysis of protein secondary structures and
nanoindentation results show that fibrinogen undergoes less structural changes and behaves less stiff when pore size is close to the protein size, which is due
to less protein-surface interactions and higher concentration of end-on attached fibrinogen in 50nm pores than other pore sizes. Lysozyme, on the other hand,
retains its native-like structure and exhibits the highest modulus in 15nm pores due to the lower macromolecular crowding effect the protein faces compared to
lysozyme within larger pores.
1 Thisresearch was carried out in part at the Center for Functional Nanomaterials (CFN), Brookhaven National Laboratory, which is supported by the
U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704.
12:51PM F5.00007 Dehydration as a Universal Mechanism for Ion Selectivity in Graphene

and Other Atomically Thin Pores1 , SUBIN SAHU, NIST - Natl Inst of Stds & Tech , MASSIMILIANO DI VENTRA, Department of
Physics, University of California, San Diego, MICHAEL ZWOLAK, NIST - Natl Inst of Stds & Tech Ion channels play a critical role in regulating cell behavior
and in electrical signaling. In these settings, polar and charged functional groups as well as protein response give rise to ion selective transport, allowing
the channels to perform specific tasks in the operation of cells. According to recent experiments, graphene nanopores can have both weak to strong selectivity,
the origin of which is unclear. Here, we establish that graphene displays an alternative, novel mechanism for selectivity: Dehydration the most fundamental
physical process in ion transport yields selective pores without the presence of charges or structural changes of the pore. This fundamental mechanism one
that depends only on the geometry and hydration is the starting point for selectivity for all channels and pores. Its likely detection in graphene pores resolves
the conflicting selectivity results, as well as opens up a new paradigm for engineering molecular/ionic selectivity in filtration and other applications.
1 S. Sahu acknowledges support by UMD/CNST Cooperative Research Agreement, Award 70NANB10H193 through University of Maryland
1:03PM F5.00008 Mesophase Assembly of Nanoscale Prisms , ZIWEI WANG, Northwestern University, ZIHAO OU,
QIAN CHEN, University of Illinois Urbana-Champaign, ERIK LUIJTEN, Northwestern University Predicting structures self-assembled from basic building
blocks remains a central problem in materials design and engineering. Entropy-driven packing behavior has been studied extensively via simulations of hard
objects. However, in many experimental systems intrinsic, highly anisotropic interactions play an important role as well, and can overwhelm the entropic effects of
shape, especially on the nanoscale. As a result, omission of enthalpic effects in large-scale simulations leaves many essential mesophases unexplored. We perform
Monte Carlo simulations of nanoscale prisms with properly modeled interactions, and demonstrate that these give rise to a novel plastic-crystal mesophase of
prisms stacked with random in-plane orientations, organized on a 2D hexagonal lattice. These simulations explain direct experimental observations performed
with liquid-phase transmission electron microscopy.
1:15PM F5.00009 Nano-assays for the detection of circulating biomarkers and their interaction
dynamics , LOREDANA CASALIS, PIETRO PARISSE1 , Elettra Sincrotrone Trieste, ELENA AMBROSETTI, University of Trieste, NANOINNOVATION
LAB TEAM The availability of devices for cancer biomarker detection at early stages of the disease is one of the most critical issues in biomedicine.
Towards this goal, to increase the assay sensitivity, device miniaturization strategies empowered by the employment of high affinity protein binders constitute a
valuable approach. We propose here two different surface-based miniaturized platforms for biomarker detection in body fluids: the first platform is an atomic
force microscopy (AFM)-based nanoarray, where AFM is used to generate functional nanoscale areas and to detect biorecognition through careful topographic
measurements; the second platform consists of a miniaturized electrochemical cell to detect biomarkers through electrochemical impedance spectroscopy (EIS)
analysis. Both devices rely on robust and highly-specific protein binders as aptamers or nanobodies and were tested for the detection of thrombin as well as
relevant cancer biomarkers as the circulating portion of Her2. We succeeded in capturing antigens in concentrations as low as tens of pM, in conditions of real
matrix (serum) and low biosample volumes (L range).
1 Italy
1:27PM F5.00010 Hierarchical organization of butterfly gyroid nanostructures provide a time-

frozen glimpse of intracellular membrane development1 , BODO WILTS, Adolphe Merkle Institute, BENJAMIN WINTER,
University Erlangen-Nuremberg, MICHAEL KLATT, KIT, BENJAMIN BUTZ, University Erlangen-Nuremberg, MICHAEL FISCHER, Adolphe Merkle Institute,
STEPHEN KELLY, Zeiss, ERDMANN SPIEKER, University Erlangen-Nuremberg, ULLRICH STEINER, Adolphe Merkle Institute, GERD SCHROEDER-TURK,
Murdoch University The formation of the biophotonic gyroid material in butterfly wing scales is an exceptional feat of evolutionary engineering of functional
nanostructures. Previous work hypothesized that this nanostructure forms by chitin polymerization inside a convoluted membrane of corresponding shape in
the endoplasmic reticulum. In vivo imaging however cannot yet elucidate this dynamic formation process, including whether membrane folding and chitin
expression are simultaneous or subsequent processes. Here we show an unusual hierarchical ultrastructure in a Hairstreak butterfly that allows high-resolution
3D microscopy. Rather than the conventional polycrystalline space-filling arrangement, the gyroid occurs in isolated facetted crystallites with a pronounced
size-gradient. This arrangement is interpreted as a sequence of time-frozen snapshots of the morphogenesis. This provides insight into the formation mechanisms
of the nanoporous gyroid material, especially when compared among other butterflies with different arrangements.
1 Financially supported through DFG, the NCCR Bio-inspired Mateirals and the SNF Ambizione programme.
1:39PM F5.00011 Unexpected Pinhole-shaped-defects in an Ultra-low-noise Solid-state

Nanopore: Generation Mechanism and Prevention Methods , KAZUMA MATSUI, YUSUKE GOTO, ITARU YANAGI,
YOSHIMITSU YANAGAWA, YU ISHIGE, KEN-ICHI TAKEDA, Hitachi, Ltd. To achieve DNA sequencing with a solid-state nanopore, it is necessary to
reduce the electric noise current by lowering the device capacitance. However, we found that pinhole-shaped defects are unexpectedly generated with ultralow
capacitance devices. These defects surprisingly attributes to uncontrolled dielectric breakdown in an ultrathin membrane, induced by electric charge imbalance
between chambers. Furthermore, theoretical analysis reveals that the charge imbalance mainly originates from the static charge on the surface of a flow cell
outside the chambers. We also demonstrated that the generation of defects could be prevented by two methods: to remove static charge using an anti-static
agent and to cancel the electric charge imbalance by connecting bypass wiring between the chambers.
1:51PM F5.00012 Modeling Adsorption Based Filters (Bio-remediation of Heavy Metal Con-
taminated Water)1 , CHRIS MCCARTHY, BMCC City University of New York I will discuss kinetic models of adsorption, as well as models
of filters based on those mechanisms. These mathematical models have been developed in support of our interdisciplinary lab group, which is centered at
BMCC/CUNY (City University of New York). Our group conducts research into bio-remediation of heavy metal contaminated water via filtration. The filters
are constructed out of biomass, such as spent tea leaves. The spent tea leaves are available in large quantities as a result of the industrial production of tea
beverages. The heavy metals bond with the surfaces of the tea leaves (adsorption). The models involve differential equations, stochastic methods, and recursive
functions. I will compare the models predictions to data obtained from computer simulations and experimentally by our lab group.
1 Funding: CUNY Collaborative Incentive Research Grant (Round 12); CUNY Research Scholars Program
2:03PM F5.00013 Kinetically controlled transition from disordered aggregates to ordered lat-
tices of a computationally designed peptide sequence.1 , YU TIAN, Univ of Delaware, HUIXI ZHANG, University of Penn-
sylvania, KRISTI KIICK, Univ of Delaware, JEFFREY SAVEN, University of Pennsylvania, DARRIN POCHAN, Univ of Delaware Peptides with well-defined
secondary-structures have the ability to exhibit specific, local shapes, which enables the design of complex nanostructures through intermolecular assembly. Our
computationally designed coiled-coil homotetrameric peptide building block can self-assemble into 2-D nanomaterial lattices with predetermined symmetries by
control of the coiled-coil bundle exterior amino acid residues. And the assemblies can be controlled kinetically. Firstly, the solution pH influences the assembly
by affecting the external charged state of peptide bundles which can lead the bundles to be either repulsive or attractive to each other. At room temperature
when peptides are under the least charged pH conditions, disordered aggregates are formed that slowly transformed into the desired 2-D lattice structures over
long periods of time (weeks). Around neutral pH, even subtle charge differences that come from small pH changes can have an influence on the thickness
of afterwards formed plates. Secondly, the solution temperature can largely eliminate the formation of disordered aggregates and accelerate the assembling of
matured, desired nanomaterial plates by providing extra energy for the organization process of assembly building blocks. The ability to control the assembly
process kinetically makes our peptide plate assemblies very promising templates for further applications to develop inorganic-organic hybrid materials.
1 Funding acknowledged from NSF DMREF program under awards DMR-1234161 and DMR-1235084

Session F6 DBIO DPOLY: The Structure and Dynamics of Confined Biopolymers 265 - Greg
Morrison, University of Houston
11:15AM F6.00001 Polymer Crowding in Confined Polymer-Nanoparticle Mixtures1 , WYATT J.
DAVIS, ALAN R. DENTON, Department of Physics, North Dakota State University Crowding can influence the conformations and thus functionality of
macromolecules in quasi-two-dimensional environments, such as DNA or proteins confined to a cell membrane. We explore such crowding within a model of
polymers as penetrable ellipses, whose shapes are governed by the statistics of a 2D random walk. The principal radii of the polymers fluctuate according to
probability distributions of the eigenvalues of the gyration tensor. Within this coarse-grained model, we perform Monte Carlo simulations of mixtures of polymers
and hard nanodisks, including trial changes in polymer conformation (shape and orientation). Penetration of polymers by nanodisks is incorporated with a
free energy cost predicted by polymer field theory. Over ranges of size ratio and nanodisk density, we analyze the influence of crowding on polymer shape by
computing eigenvalue distributions, mean radius of gyration, and mean asphericity of the polymer. We compare results with predictions of free-volume theory
and with corresponding results in three dimensions*. Our approach may help to interpret recent (and motivate future) experimental studies of biopolymers
interacting with cell membranes, with relevance for drug delivery and gene therapy.
*W. K. Lim and A. R. Denton, J. Chem. Phys. (2016).
1 This work was supported by the National Science Foundation under Grant No. DMR-1106331.
11:27AM F6.00002 Macromolecular crowding effects on pressure-induced protein

folding/unfolding1 , ANDREI G. GASIC, Department of Physics, Univ of Houston, and Center for Theoretical Biological Physics, Rice Univ
- Houston TX, DIRAR HMOUZ, Department of Applied Mathematics and Sciences, Khalifa Univ - Abu Dhabi UAE, MARGARET S. CHEUNG , Department of
Physics, Univ of Houston, and Center for Theoretical Biological Physics, Rice Univ - Houston TX In the interior of a cell, protein folding occurs in a highly
crowded environment. It is still unclear how excluded volume from macromolecules affects folding/unfolding transitions. To gather local features of the folding
landscape, we use high hydrostatic pressure to unfold the protein in our coarse-grained simulation. Pressure perturbs the protein heterogeneously, which greatly
facilitates characterization of the folding mechanisms. Our model uses a mean field approach to account for pressure by adjusting the parameters describing the
native stabilizing interactions and the desolvation barrier. Macromolecular crowding agents were modeled as hard spheres to mimic the cell-like environment.
We provide theoretical incite into the mechanism of pressure-denaturation in highly crowded conditions, and show water gradually penetrating the hydrophobic
core over a wide range of pressures. Furthermore, this study takes us one step closer in understanding the ultimate goal of protein folding in vivo.
1 This research was funded by the National Science Foundation, MCB-1412532, PHY-1427654 and ACI-1531814.
11:39AM F6.00003 Translocation dynamics of pre-packaged polymers , CHANDRA BERGMANN, AJAY

GOPINATHAN, UC Merced Cells contain polymers such as proteins and nucleic acids that, in many cases, translocate through pores only after being more
tightly packaged by transport factors with an affinity for the inside of the pore. Examples include the export of large mRNA complexes and the import of the
HIVgenome through the nuclear pore complex. Here, we use a Fokker-Planck formalism to model how the properties of these transport factors affect the time
of translocation. In the simplest models, translocation time decreases as both the packaging fraction and transport factor affinity increase. If we take into
account that the diffusion constant of the polymer is reduced both by increasing the packaging fraction and increasing the affinity of the transport factor with
the pore interior, we are able to identify optimal and sub-optimal regimes of the parameter space, where deviations from the optimal regime can increase the
time of polymer translocation drastically. In vivo, our results suggest that transport factor properties need to be carefully tuned to lie in the optimal regime in
order to ensure function and that making relatively small changes to these properties can interfere with or enhance translocation.
11:51AM F6.00004 Confined wormlike chains in external fields , GREG MORRISON, U. Houston, Department of
Physics No abstract available.
12:27PM F6.00005 Probing the Miscibility Phase Space of Two Nanochannel-Confined DNA
Molecules , AHMED KHORSHID, WALTER REISNER, McGill University While small identical particles always mix in equilibrium, self-avoiding
polymers under transverse confinement can segregate or demix as a fundamental consequence of chain interconnectivity and entropy maximization. Demixing
arises as mixed polymer conformations in confinement have a higher excluded-volume, and thus lower entropy, than non-mixed conformations. A wide range
of simulation/scaling efforts have quantified the detailed segregation-mixing phase space for two confined chains, yet there are no quantitative experiments on
two-polymer mixing in confinement. Here we use pneumatically actuated hydrodynamic flow to compress two differentially labeled nanochannel confined DNA
molecules against dead-end nanoslit barriers. The differential labeling enables us to quantify separately the dynamic concentration profiles of each chain along
the channel enabling precise determination of the degree of chain overlap. For 300x300 nm channels, we find that chains will resist mixing at low applied flow.
At intermediate flow speeds, the two chains will partially overlap. At sufficiently high flow speeds the two chains fully mix. In addition, for smaller channels
(200x200nm), the maximum chain overlap will decrease in comparison to wider channels with the two chains never fully overlapping.
12:39PM F6.00006 Wall Depletion Length of a Channel-Confined Polymer , GUO KANG CHEONG,
XIAOLAN LI, KEVIN DORFMAN, Univ of Minnesota - Twin Cities The use of DNA has been prevalent in studying channel-confined polymers. Commonly,
the assumption of a wall depletion length is used to bring correspondence between experimental systems (a polyelectrolyte in a charged channel) to theoretical
models (a neutral polymer in a hard wall). We tested this assumption by using pruned-enriched Rosenbluth method (PERM) to simulate a confined DNA in a
tube. We used a two parameter, exponentially decaying, repulsive potential to model the polymer-wall electrostatics interaction. We are interested, in particular,
on where this assumption breaks down and its implication on experimental studies under a low ionic strength. We have found that the depletion length for the
confinement free energy differ from those of mean span while it is still an extensive property of the channel size. Conversely, the depletion length from mean
span is tantamount to the depletion length from variance about the mean span through all channel sizes.
12:51PM F6.00007 Manipulating and Visualizing Molecular Interactions in Customized

Nanoscale Spaces , FRANCIS STABILE, GIL HENKIN, DANIEL BERARD, MARJAN SHAYEGAN, JASON LEITH, SABRINA LESLIE, McGill
University We present a dynamically adjustable nanofluidic platform for formatting the conformations of and visualizing the interaction kinetics between
biomolecules in solution, offering new time resolution and control of the reaction processes. This platform extends convex lens-induced confinement (CLiC),
a technique for imaging molecules under confinement, by introducing a system for in situ modification of the chemical environment; this system uses a deep
microchannel to diffusively exchange reagents within the nanoscale imaging region, whose height is fixed by a nanopost array. To illustrate, we visualize and
manipulate salt-induced, surfactant-induced, and enzyme-induced reactions between small-molecule reagents and DNA molecules, where the conformations
of the DNA molecules are formatted by the imposed nanoscale confinement. By using nanofabricated, nonabsorbing, low-background glass walls to confine
biomolecules, our nanofluidic platform facilitates quantitative exploration of physiologically and biotechnologically relevant processes at the nanoscale. This
device provides new kinetic information about dynamic chemical processes at the single-molecule level, using advancements in the CLiC design including a
microchannel-based diffuser and postarray-based dialysis slit.
1:03PM F6.00008 Brownian diffusion of single walled carbon nanotubes in highly confined
rock-like porous media , ZHAO TANG, SHANNON EICHMANN, FREDERICK MACKINTOSH, MATTEO PASQUALI, Chemical and Biomolec-
ular Engineering Department, Rice University Despite its importance in biophysics and energy, the thermal motion of stiff filaments in crowded environments
is not completely understood. Recent experiments on the motion of single-walled carbon nanotubes (SWCNT) in gels showed that SWCNTs slither and rotate
as predicted by Odijk theory and that even minimal flexibility can speed up diffusion in highly confined environments. However, it is not clear whether the same
behavior would translate to other classes of crowded environments. For example, in porous media, the narrow connections between rock pores (i.e., pore throat)
cause an extra confinement effect. The dependence of filament motion on such pore shapes is still not understood. Here, we use near-infrared microscopy to
image the SWCNT diffusion in a heterogeneous submicron sized porous system made of randomly close packed silica colloids to mimic the structure of rocks.
We show that for short SWCNTs, whose length is up to a few times the diameter of the beads, pore throats negligibly affect the SWCNT motion. Conversely,
long SWCNTs frequently bend due to the narrowness of the pore throat that limits the SWCNT orientations. These results are crucial to understand the
diffusive dynamics of SWCNTs used for oil detection in highly-confined porous media.
1:15PM F6.00009 Formatting biopolymers using adjustable nanoconfinement , DANIEL BERARD, MAR-
JAN SHAYEGAN, FRANCOIS MICHAUD, GIL HENKIN, SHANE SCOTT, SABRINA LESLIE, McGill University Sensitive visualization and conformational
control of long, delicate biopolymers present critical challenges to emerging biotechnologies and biophysical studies. Next-generation nanofluidic manipulation
platforms strive to maintain the structural integrity of genomic DNA prior to analysis but can face challenges in device clogging, molecular breakage, and
single-label detection. We address these challenges by integrating the Convex Lens-induced Confinement (CLiC) technique with a suite of nanotopographies
embedded within thin-glass nanofluidic chambers. We gently load DNA polymers into open-face nanogrooves in linear, concentric circular, and ring array formats
and perform imaging with single-fluorophore sensitivity. We use ring-shaped nanogrooves to access and visualize confinement-enhanced self-ligation of long DNA
polymers. We use concentric circular nanogrooves to enable hour-long observations of polymers at constant confinement in a geometry which eliminates the
confinement gradient which causes drift and can alter molecular conformations and interactions. Taken together, this work opens doors to myriad biophysical
studies and biotechnologies which operate on the nanoscale.
1:27PM F6.00010 Overlap free energy of polymers under cylindrical confinement1 , JAMES POLSON,
AIDAN TREMBLETT, DEANNA KERRY, Univ of Prince Edward Island Polymers subject to cylindrical confinement can experience intramolecular overlap
due to internal folding or intermolecular overlap with other polymers, and the free energy cost of chain overlap drives single-chain unfolding or multi-chain
segregation, respectively. Theoretical treatments of such dynamical processes often employ analytical approximations of the conformational free energy. In this
study, Monte Carlo simulations are used to measure the overlap free energy of polymers subject to cylindrical confinement. The calculated free energy functions
are used to test the predictions of scaling theories and quantify the finite-size effects. We calculate the conformational free energy of a single folded polymer
as a function of the position of the fold along the tube for both flexible and semi-flexible hard-sphere chains. We also examine the cases of arm retraction in
star polymers and the segregation of ring polymers under cylindrical confinement. The scaling of the free energy functions with chain length and stiffness, as
well as confinement diameter, are generally consistent with theoretical predictions, though appreciable deviations due to finite-size effects persist for chains up
to N =500 monomers.
1 This work was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC).
1:39PM F6.00011 Thermodynamics of helix-coil transitions of polyalanine in open carbon

nanotubes. , DYLAN SUVLU, SENEVIRATNE SAMARATUNGA, Univ of Maine, DAVE THIRUMALAI, Univ of Texas at Austin, JAYENDRAN
RASAIAH, Univ of Maine Understanding structure formation of polypeptide chains and synthetic polymers encapsulated in pores is important in biology and
nanotechnology. The stability of ordered structures in confined spaces is determined by the interplay between hydration and confinement. Using replica exchange
molecular dynamics simulations of a capped twenty three residue alanine peptide in open nanotubes (NTs) of varying diameters (D) and NT hydrophobicity
we show that an alpha-helix forms only over a narrow range of diameters (D 13-15). Helix stability decreases sharply outside this range. Increasing the
hydrophobicity of the NT leads to an enhancement in helix content for all diameters, which we show is due to an anti-correlation between water density inside
the nanotube and structure formation. We find that helix formation is driven by a negative enthalpy and positive entropy at 300 K whereas the corresponding
entropy of formation in bulk water is strongly negative resulting in helix destabilization. Our findings provide insights into alpha-helix formation within the
folding zones of the ribosome tunnel, which has an average diameter remarkably close to that found for optimal helix formation in open NTs.
1:51PM F6.00012 Phase separation and the formation of the pyrenoid, a carbon-fixing or-
ganelle , BIN XU, Department of Physics, Princeton University, ELIZABETH FREEMAN ROSENZWEIG, Department of Biology, Stanford University, LUKE
MACKINDER, Department of Biology, University of York, MARTIN JONIKAS, Department of Molecular Biology, Princeton University, NED S. WINGREEN,
Department of Molecular Biology and Lewis-Sigler Institute for Integrative Genomics In the chloroplasts of most algae, the carbon-fixing enzyme Rubisco is
concentrated in a non-membrane-bound structure called the pyrenoid, which enables more efficient carbon capture than that of most land plants. In contrast
to the long-held assumptions of the field, the pyrenoid matrix is not a solid crystal, but behaves as a phase-separated, liquid-like organelle. In this system, the
linker protein EPYC1 is thought to form multivalent specific bonds with Rubisco, and the formation of the pyrenoid occurs via the phase separation of these
two associating proteins. Through analytical and numerical studies, we determine a phase diagram for this system. We also show how the length of the linker
protein can affect the formation and dissolution of the pyrenoid in an unexpected manner. This new view of the pyrenoid matrix provides important insights into
the structure, regulation, and inheritance of pyrenoid. More broadly, our findings give insights into fundamental principles of the architecture and inheritance of
liquid-phase organelles.
2:03PM F6.00013 Numerical modeling of reaction diffusion transport into a core-shell geom-
etry , AMELIA A. BROWN, SCOTT P. BECKMAN, Washington State University Cellular microencapsulation technology holds great promise for the
treatment of several diseases including type one diabetes. The development of this technology requires an understanding of mass transport through semiper-
meable membranes and reactive materials. A non-dimensional Fickian diffusion model is developed that describes the transport of reagents into a core-shell
structure similar to that of cells encapsulated in a protective polymer coating. The exterior is treated as an inert protective barrier and the interior is treated as a
reactive, cellular, medium. The consumption of reagent is described using Michaelis-Menten kinetics. The model is solved numerically using the shooting method
and the Runge-Kutta fourth order method. The resulting non-dimensional concentration curves show a competition between the diffusion and consumption of
the diffusing species. The range within parameter phase space in which cellular life is maintained, is determined.

Session F7 DCOMP DCP DMP: First-Principles Modeling of Excited-State Phenomena II:
Computational Advances 266 - William Huhn, Duke University
11:15AM F7.00001 Cubic scaling GW : towards fast quasiparticle calculations , PEITAO LIU, MERZUK
KALTAK, University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria, JIR KLIMES,
J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, CZ-18223 Prague 8, Czech Republic, GEORG KRESSE,
University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria Within the framework
of the full potential projector-augmented wave methodology, we present a promising low-scaling GW implementation. It allows for quasiparticle calculations
with a scaling that is cubic in the system size and linear in the number of k points used to sample the Brillouin zone. This is achieved by calculating the
polarizability and self-energy in real space and imaginary time. The transformation from the imaginary time to the frequency domain is done by an efficient
discrete Fourier transformation with only a few nonuniform grid points. Fast Fourier transformations are used to go from real space to reciprocal space and vice
versa. The analytic continuation from the imaginary to the real frequency axis is performed by exploiting Thieles reciprocal difference approach. Finally, the
method is applied successfully to predict the quasiparticle energies and spectral functions of typical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C,
BN, MgO, and LiF), and metals (Cu and SrVO3 ). The results are compared with conventional GW calculations. Good agreement is achieved, highlighting the
strength of present method.
11:27AM F7.00002 Speeding up GW Calculations for Large Scale Quasiparticle Predictions1 ,

WEIWEI GAO, WEIYI XIA, State Univ of NY - Buffalo, XIANG GAO, Beijing Computational Science Research Center, PEIHONG ZHANG, State Univ of NY
- Buffalo Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up
conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate
fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the
performance of this new method by presenting the results for bulk and 2-dimensional systems. A speed-up factor of nearly two orders of magnitude is achieved
for large systems.
1 This work is supported in part by the US NSF (Grant No. DMR-1506669 and DMR-1626967) and NSFC (Grant No. 11328401 and 11628407).
11:39AM F7.00003 Efficient large-scale GW calculations for 2D materials1 , WEIYI XIA, WEIWEI GAO,
YABEI WU, PEIHONG ZHANG, State Univ of NY - Buffalo Accurate and efficient predictions of excited-states properties of complex materials remain a
major challenge due to complication of the convergence issue and the unfavorable scaling of the computational cost with respect to the system sizes. GW
calculations for 2D materials pose additional challenges due to the analytical behavior of the 2D dielectric function. Recently we have developed a powerful
method [1] that can drastically improve the speed of GW calculations for large systems. In this work, we apply this newly developed method to study the
quasiparticle band structure of recently synthesized layered material C2N [2] which contains 18 atoms for the single layer system. We will discuss the convergency
behavior of the calculated quasiparticle band structure with respect to the k-point sampling density and the number of bands included in the calculations of the
dielectric function and the Coulomb-hole self-energy, aiming at shedding some light on accurate and efficient GW calculations for two-dimensional materials.
[1] W. Gao, W. Xia, X. Gao, and P. Zhang, in press, Scientific Reports (2016). [2] J. Mahmood et al, Nat Commun. 6, 6486 (2015).
1 This work is supported in part by the NSF (Grant No. DMR-1506669 and DMR-1626967) and NSFC (Grant No. 11328401 and 11628407).
11:51AM F7.00004 Many-body perturbation theory for excited electrons: from materials to
molecules , FABIEN BRUNEVAL, Service de Recherches de Mtallurgie Physique, CEA Saclay, France The description of excited states is most easily
understood in terms of Greens functions. The working approximations to obtain the Greens function have mostly been developed aiming at condensed matter
systems. For instance, the GW approximation [1] to the electron self-energy has been shown to yield very accurate crystal band structures [2] and the Bethe-
Salpeter equation is known to describe very well the excitons in solids [3]. However, until recently, very little was known about the performance of many-body
perturbation theory for atoms, molecules, and clusters. Our in-house code named MOLGW [4] addresses the efficient and accurate calculations of electronic
excitations for finite systems. This code, based on standard quantum chemistry Gaussian basis sets, is conceptually simple, since it does not require any other
convergence parameter besides the initial choice of the basis set. The code works efficiently in parallel and is open-source: it can be freely downloaded on the web
[5]. With this unique tool, we have demonstrated the concavity error of the GW approximation [6] and we have explored the accuracy of the quasiparticle energy
calculations within the GW approximation for organic molecules as compared to photoemission spectroscopy or to high level quantum chemistry references
[7,8]. We have also measured the quality of the optical excitations obtained from the Bethe-Salpeter equation [9]. Recently, we have evaluated self-energies
that go beyond the standard GW approximation, the so-called vertex corrections, giving insight about how to deal with them in practice. [1] L. Hedin, Phys.
Rev. 139, A796 (1965). [2] M.S. Hybertsen and S.G. Louie, Phys. Rev. B 34, 5390 (1986). [3] G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601
(2002). [4] F. Bruneval, T. Rangel, S.M. Hamed, M. Shao, C. Yang, and J.B. Neaton, Computer Phys. Comm. 208, 149 (2016). [5] http://www.molgw.org
[6] F. Bruneval, J. Chem. Phys. 136, 194107 (2012). [7] F. Bruneval and M.A.L. Marques, J. Chem. Theory Comput. 9, 324 (2013). [8] T. Rangel, S.M.
Hamed, F. Bruneval, and J.B. Neaton, J. Chem. Theory Comput. 12, 2834 (2016). [9] F. Bruneval, S.M. Hamed, and J.B. Neaton, J. Chem. Phys. 142,
244101 (2015).
12:27PM F7.00005 Verification and Validation of GW calculations for solids , IKUTARO HAMADA,
National Institute for Materials Science, MARCO GOVONI, Materials Science Division, Argonne National Laboratory and Institute for Molecular Engineering,
University of Chicago and , GIULIA GALLI, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National
Laboratory Many body perturbation theory based on the GW approximation is a well established approach to compute quasiparticle energies of solids.
Yet, systematic convergence tests as a function of basis sets, k-points and other numerical parameters entering the calculation are still lacking. We present a
systematic convergence study of quasiparticle energies using a new release of the large-scale GW code WEST[1,2] including accurate k-point sampling of the
Brillouin zone[3]. We also discuss comparisons with experiments.
[1] M. Govoni and G. Galli, J. Chem. Theory Comput. 11, 2680 (2015); www.west-code.org
[2] P. Scherpelz, M. Govoni, I. Hamada and G. Galli J. Chem. Theory Comput. 12, 3523 (2016).
[3] I. Hamada, M. Govoni and G. Galli (to be published).
12:39PM F7.00006 Large Scale Many-Body Perturbation Theory calculations: methodological
developments, data collections, validation1 , MARCO GOVONI, GIULIA GALLI, Argonne National Laboratory and University of
Chicago Greens function based many-body perturbation theory (MBPT) methods are well established approaches to compute quasiparticle energies and
electronic lifetimes. However, their application to large systems for instance to heterogeneous systems, nanostructured, disordered, and defective materials
has been hindered by high computational costs. We will discuss recent MBPT methodological developments leading to an efficient formulation of electron-
electron and electron-phonon interactions, and that can be applied to systems with thousands of electrons. Results using a formulation that does not require
the explicit calculation of virtual states, nor the storage and inversion of large dielectric matrices will be presented. We will discuss data collections obtained
using the WEST code [1], the advantages of the algorithms used in WEST over standard techniques, and the parallel performance. Work done in collaboration
with I. Hamada, R. McAvoy, P. Scherpelz, and H. Zheng.
[1] M. Govoni, and G. Galli, Large scale GW calculations, J. Chem. Theory Comput. 11, 2680 (2015); www.west-code.org.
1 Thiswork was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Materials Sciences and Engineering Division and by ANL.
12:51PM F7.00007 Single-particle and two-particle excited states with strong spin-orbit
coupling1 , BRADFORD A. BARKER, STEVEN G. LOUIE, University of California, Berkeley and Lawrence Berkeley National Laboratory Many
materials of interest have strong spin-orbit coupling, which necessitates the use of spinor wavefunctions in the calculation of their electronic and optical prop-
erties. We have implemented such spinor functionality in the BerkeleyGW code package to calculate from first principles single-particle excitations at the GW
level and two-particle excitations at the GW-plus-Bethe Salpeter-Equation (GW-BSE) level. We present example calculations of benchmark materials with
computational scaling details on the NERSC and TACC machines.
1 The work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.
1:03PM F7.00008 Spin-orbit coupling effects in excited-state phenomena: ab initio plane-

wave-based GW and GW-BSE studies1 , MENG WU, STEVEN G. LOUIE, Physics Department, UC Berkeley and Lawrence Berkeley
National Lab The ab initio GW and GW-BSE methods based on many-body perturbation theory play an important role in understanding and predicting the
electronic and optical properties of materials. And spin-orbit interaction introduces interesting spin physics and relativistic effects in materials such as III-V
semiconductors and transition metal dichalcogenides that contain heavy elements. With full-spinor support in a plane-wave-based GW-BSE method, we study
the effects of spin-orbit coupling in the quasiparticle and excitonic properties of several materials of current interest, including reduced dimensional systems.
1 Thiswork was supported by NSF Grant No. DMR-1508412, the U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have
been provided by NSF through XSEDE resources and by DOE through NERSC resources.
1:15PM F7.00009 Exploring various sources of electron-hole screening in CH3 NH3 PbI3 solar
cell materials using the Bethe-Salpeter equation1 , JOSHUA LEVEILLEE, ANDRE SCHLEIFE, University of Illinois, Urbana-
Champaign Hybrid organic-inorganic perovskite materials have emerged as promising next generation thin-film solar cells. While many working devices have
been developed, the weak electron-hole interaction and low exciton binding energy have not been fully explained. Methods beyond ground-state calculations are
required to fully understand the excited state properties of these materials. In this work, the excitonic spectrum of CH3 NH3 PbI3 is simulated using the Bethe-
Salpeter Equation. We describe contributions to dielectric screening, such as electronic, free-carrier, lattice, and polaron, through the use of model dielectric
functions for the electron-hole Coulomb interaction. The calculated optical properties are directly compared, qualitatively and quantitatively, to experimental
results. We find that the contributions of lattice and free carrier screening are highly influential on the optical spectrum.
1 Supported
by National Science Foundation Research Grant CBET-1437230 and National Center for Super Computing Applications (Blue Waters Super
Computer) at UIUC
1:27PM F7.00010 Efficient on-the-fly interpolation technique for BetheSalpeter calculations of

optical spectra1 , YANNICK GILLET, MATTEO GIANTOMASSI, XAVIER GONZE, Universite Catholique de Louvain The inclusion of excitonic
effects in semiconductors with the Bethe-Salpeter equation leads to good agreement of the optical spectra with experimental measurements. However, this
approach requires in general very fine meshes of wavevectors in the Brillouin Zone in order to obtain well-converged spectra, with very heavy computational
load, preventing access to numerous derived quantities, as e.g. Raman intensities [1]. We present a new methodology that allows to decrease the work load to
reach a given accuracy [2]. This technique is based on a trilinear interpolation technique within the Brillouin zone, combined with the Lanczos algorithm and
double-grid technique, to achieve efficient speed-up and memory use. The technique is benchmarked in terms of accuracy on selected test cases. The scaling
has also been studied from low to very-high density of points in the Brillouin zone, showing a much better scaling than a complete Bethe-Salpeter calculation.
This approach might be used in the future for more complex calculations of optical properties. [1] Y. Gillet, M. Giantomassi, X. Gonze, Phys. Rev. B 88,
094305 (2013). [2] Y. Gillet, M. Giantomassi, X. Gonze, Comput. Phys. Commun. 203, 83 (2016).
1 Supported by Fonds National de la Recherche Scientifique (FNRS, Belgium)
1:39PM F7.00011 GW/Bethe-Salpeter calculations for charged and model systems from real-
space DFT , DAVID A. STRUBBE, Department of Physics, University of California, Merced GW and Bethe-Salpeter (GW/BSE) calculations use
mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE
calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for
large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point:
it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for
finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the
interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org),
consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these
approximations in many-body perturbation theory.
1:51PM F7.00012 Study of local currents in 2D materials and junctions using a point source
and TDDFT , SHENGLAI HE, KALMAN VARGA, Vanderbilt University The performance of nanoscale electronic device depends both on the
property of junctions and conducting channels. An investigation of local electron pathway can help us better understand the relation between structure and
transport property [1]. In this research, a combination of source potential and Time-Dependent Density Functional Theory is used to study local electron flow in
heterogeneous material junctions and two-dimensional materials such as graphnene and transition metal dichalcogenides. By injecting a conducting state at a
single point and propagating the system in time, the wavefunction of the system in this specific state can be obtained. The local current can then be calculated
from the wavefunction.\pard\pard[1] Shenglai He, Arthur Russakoff, Yonghui Li, and Kalman Varga, . Appl. Phys. 120, 034304 (2016)
2:03PM F7.00013 Speed-up of GW Full-Frequency Calculations using the Static Dielectric

Matrix Subspace Approximation1 , MAURO DEL BEN, Lawrence Berkeley National Laboratory, FELIPE H. DA JORNADA, University
of California at Berkeley and Lawrence Berkeley National Laboratory, JACK DESLIPPE, NERSC, Lawrence Berkeley National Laboratory, STEVEN G. LOUIE,
University of California at Berkeley and Lawrence Berkeley National Laboratory, ANDREW CANNING, Lawrence Berkeley National Laboratory Over the
last several decades the GW method has been established as a quantitatively accurate approach for predicting the quasiparticle and excited-state properties
of materials. However, the successful application of the method to large systems with thousands to tens-of-thousands of atoms is a challenge due to the
computational complexity associated with the evaluation of the dielectric matrix and its frequency dependence. We describe the implementation in traditional
GW calculations based on the expression of the frequency dependent part of on the subspace generated by selected eigenvectors of the static dielectric matrix.
We validate the method with several benchmark calculations on molecules, slabs and bulk systems. We show that the overall accuracy of the method is solely
determined by the threshold on the eigenvalues of the static and that excellent time to solution and speed-ups of an order of magnitude can be achieved
without significant loss of accuracy.
1 Support for this work is provided through Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy,
Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Number DE-FG02-12ER4

Session F8 DCOMP: Electrons, Phonons, and Electron Phonon Scattering I 267 - Anderson Janotti,
University of Delaware
11:15AM F8.00001 Anharmonic phonons and second-order phase-transitions by the stochastic

self-consistent harmonic approximation1 , FRANCESCO MAURI, Universita di Roma La Sapienza and Istituto Italiano di Tecnologia
Anharmonic effects can generally be treated within perturbation theory. Such an approach breaks down when the harmonic solution is dynamically unstable or
when the anharmonic corrections of the phonon energies are larger than the harmonic frequencies themselves. This situation occurs near lattice-related second-
order phase-transitions such as charge-density-wave (CDW) or ferroelectric instabilities or in H-containing materials, where the large zero-point motion of the
protons results in a violation of the harmonic approximation. Interestingly, even in these cases, phonons can be observed, measured, and used to model transport
properties. In order to treat such cases, we developed a stochastic implementation of the self-consistent harmonic approximation valid to treat anharmonicity in
the nonperturbative regime and to obtain, from first-principles, the structural, thermodynamic and vibrational properties of strongly anharmonic systems [1]. I
will present applications to the ferroelectric transitions in SnTe, to the CWD transitions in NbS2 and NbSe2 (in bulk and monolayer) and to the hydrogen-bond
symmetrization transition in the superconducting hydrogen sulfide system [2], that exhibits the highest Tc reported for any superconductor so far. In all cases
we are able to predict the transition temperature (pressure) and the evolution of phonons with temperature (pressure).
[1] I. Errea, M. Calandra, F. Mauri, Phys. Rev. Lett. 111, 177002 (2013) and Phys. Rev. B 89, 064302 (2014)
[2] I. Errea, M. Calandra, C. J. Pickard, J. R. Nelson, R. J. Needs, Y. Li, H. Liu, Y. Zhang, Y. Ma, F. Mauri, Nature 532, 81 (2016)
1 This
project has received funding from the European Unions Horizon 2020 research and innovation programme under grant agreement No. 696656
GrapheneCore1
11:51AM F8.00002 Large Scale GW Calculations Including Electron-Phonon Interactions1 ,

RYAN MCAVOY, Institute for Molecular Engineering, University of Chicago, MARCO GOVONI, GIULIA GALLI, Institute for Molecular Engineering, University
of Chicago; Materials Science Division, Argonne National Laboratory Including the effect of electron-phonon coupling in first principle electronic structure
calculations is crucial for the accurate prediction of band-gaps and temperature dependent carrier lifetimes. We present results for the electronic properties of
condensed and molecular systems, including electron-phonon coupling, obtained by merging GW calculations [1] of eigenvalues and an efficient implementation
of the Fan-Migdal-Debye-Waller self-energy. Our implementation does not require summation over virtual states and inversion of large dielectric matrices.
Advantages of the algorithm presented here over standard techniques and its scalability will be discussed. [1] Govoni, Marco, and Giulia Galli. Large scale GW
calculations. Journal of chemical theory and computation 11, no. 6 (2015): 2680-2696.
1 Thiswork was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under grant DOE/BES 5J-30161-0010A
12:03PM F8.00003 Implementation of Electron-Phonon Coupling in the KKR Formalism and

its Applications to Simple Metals , CARSTEN EBERHARD MAHR, MICHAEL CZERNER, CHRISTIAN FRANZ, CHRISTIAN HEILIGER,
Institute of Theoretical Physics, Justus-Liebig-University, Giessen, Germany Electron-phonon coupling is one of the main incoherent inelastic scattering
mechanisms in a wide variety of crystalline material systems at room temperature. Therefore, it is necessary to incorporate those effects in any realistic
calculation of thermoelectric properties. We do so by extending our density functional theory (DFT) based Korringa-Kohn-Rostocker (KKR) Greens function
h
formalism code. By approximating the Frohlich-type interaction with a self-energy eph = i 2 we are able to compute the dressed propagator G by solving

Dysons equation G = Gref + Gref V + eph G, where Gref is the Greens Function of an arbitrary (though typically repulsive) reference system. The
corresponding electron-phonon scattering time is extracted from electron linewidth calculations. We demonstrate the physical validity of the beforementioned
calculational scheme for non-equilibrium properties by comparing evaluated temperature dependent resistivity characteristics of transport systems consisting of
copper, aluminum and other simple metals to experiment. Further, technical details of the implementation in the KKR basis set are presented.
12:15PM F8.00004 One-shot calculation of temperature-dependent optical spectra and
phonon-induced band-gap renormalization1 , MARIOS ZACHARIAS, FELICIANO GIUSTINO, University of Oxford Electron-
phonon interactions are of fundamental importance in the study of the optical properties of solids at finite temperatures. Here we present a new first-principles
computational technique based on the Williams-Lax theory for performing predictive calculations of the optical spectra, including quantum zero-point renor-
malization and indirect absorption [1]. The calculation of the Williams-Lax optical spectra is computationally challenging, as it involves the sampling over all
possible nuclear quantum states. We develop an efficient computational strategy for performing one-shot finite-temperature calculations [2]. These require
only a single optimal configuration of the atomic positions. We demonstrate our methodology for the case of Si, C, and GaAs, yielding absorption coefficients in
good agreement with experiment. This work opens the way for systematic calculations of optical spectra at finite temperature. [1] M. Zacharias, C. E. Patrick,
and F. Giustino, Phys. Rev. Lett. 115, 177401 (2015). [2] M. Zacharias and F. Giustino, Phys. Rev. B 94, 075125 (2016).
1 This
work was supported by the UK EPSRC (EP/J009857/1 and EP/M020517/) and the Leverhulme Trust (RL-2012-001), and the Graphene Flagship
(EU-FP7-604391).
12:27PM F8.00005 Using atomic orbitals to compute and interpolate the electron-phonon
interaction , LUIS AGAPITO, MARCO BERNARDI, Department of Applied Physics and Materials Science, California Institute of Technology The
electron-phonon interaction (EPI) controls key dynamical properties in materials, including charge and spin transport, and ultrafast carrier dynamics. Accurately
computing these properties involves obtaining the EPI on very fine Brillouin zone (BZ) grids; since direct ab initio computation is prohibitively expensive,
schemes to interpolate the EPI are needed. We present a new method that uses atomic-orbitals (AOs) to compute and interpolate the EPI on fine BZ grids, with
important advantages over the alternative Wannier function (WF) interpolation. Different from WFs, AOs are readily available from databases. Their use can
be automated without the trial-and-error optimization required in WFs, making AOs suitable for high-throughput study of carrier dynamics in materials. We will
discuss the formalism and numerical implementation of our approach, comparing computational cost and accuracy with WFs. The impact of the completeness
of the AO set (i.e., single zeta, double zeta, etc.) on the accuracy will be analyzed. Applications to complex materials for which WFs are not ideally suited will
be discussed, along with processes that are naturally mapped onto AO sets, such as polaron transport in conjugated molecules and correlated oxides.
12:39PM F8.00006 First-principles calculation of indirect absorption in transparent conduct-

ing oxides1 , HARTWIN PEELAERS, University of California - Santa Barbara , EMMANOUIL KIOUPAKIS, University of Michigan, CHRIS G. VAN DE
WALLE, University of California - Santa Barbara Transparent conducting oxides (TCOs) are a technological important class of materials that combine high
electrical conductivity with transparency in the visible light spectrum. The most frequently used material is Sn-doped In2 O3 , also called ITO. The Sn doping
provides the free carriers required for the conductivity. The transparency of the material can be attributed to the fact that direct absorption processes, either
across-the-gap or by direct free-carrier absorption, require energies larger than that of visible light photons. But light absorption can still occur due to indirect
free-carrier absorption, which is usually described by a phenomenological Drude model. To improve the fundamental understanding of the processes limiting the
transparency in these materials, we use a fully first-principles methodology based on density functional theory [1]. We will discuss the importance of phonon-
and defect-assisted absorption and compare the results for ITO with our earlier results for SnO2 [1].
[1] H. Peelaers, E. Kioupakis, and C.G. Van de Walle, Phys. Rev. B 92, 235201 (2015).
1 This work was supported by ARO and NSF.
12:51PM F8.00007 First-principles carrier transport using the Boltzmann Transport Equation
in EPW1 , SAMUEL PONCE, University of Oxford, ELENA ROXANA MARGINE, Binghamton University, State University of New York, FELICIANO
GIUSTINO, University of Oxford Understanding transport and carrier mobilities in semiconductors is crucial in electronics, optoelectronics, and energy
applications. To predict mobilities in theoretical (not yet made) materials would be a remarkable achievement. Fully predictive first-principles calculations of
mobilities have only been made possible recently with the advance of ab-initio tools to compute electron-phonon interactions with high accuracy. Here, we
present a comprehensive framework to study electron and hole transport in metals and insulators within the full self-consistent linearized Boltzmann transport
equation and its approximations. The theory is implemented into the free and open-source code EPW [1,2]. We study four representative semiconductors: Si,
GaAs, GaN and bulk MoS2 and discuss challenges associated with ultra dense sampling and polar electron-phonon interactions.
[1] S. Ponce et al., Comput. Phys. Commun. 209, 116 (2016)
[2] http://epw.org.uk
1 LeverhulmeTrust (Grant RL-2012-001), the UK Engineering and Physical Sciences Research Council (grants No. EP/J009857/1 and EP/M020517/1),
and the Graphene Flagship (EU FP7 grant no. 604391)
1:03PM F8.00008 DQMC study on Holstein model with momentum-dependent electron-

phonon coupling1 , WEI-TING CHIU, RICHARD SCALETTAR, University of California, Davis We use the determinant quantum Monte Carlo
(DQMC) method to study the Holstein model with a momentum-dependent electron-phonon coupling (q). The correlation functions and their Fourier trans-
formed structure factors are calculated. In addition, the single particle Greens function and spectral functions are obtained. These quantities are used to infer
the nature of long-range charge order as well as the renormalization of the electron and phonon propagators. Study of this model is motivated by the suggestion
that electron-phonon interaction with large forward scattering is relevant to the understanding of the physics of the thin layers of single-unit-cell iron selenide
(FeSe) grown on a strontium titanate (SrTiO3 ) substrate, possibly giving rise to the enhanced superconducting transition temperature and replica bands seen
in ARPES experiments.
1 This work was supported by the Department of Energy under DE-SC0014671.
1:15PM F8.00009 Electron-phonon scattering rates in GaAs and AlAs under hydrostatic pres-
sure , NANDAN TANDON, Michigan State University, East Lansing, MI 48824, USA, L. R. RAM-MOHAN, Worcester Polytechnic Institute, Worcester,
MA 01609, USA, JOHN D. ALBRECHT, Michigan State University, East Lansing, MI 48824, USA We present a first-principles plane wave pseudopotential
study on the electron-phonon (el-ph) scattering rates in GaAs and AlAs under hydrostatic pressure. Effect of pressure on the band gap and phonon dispersion is
well studied in the past, where the direct band gap of GaAs becomes larger than the indirect band gap at X making it an indirect bandgap semiconductor over
3GPa. Under hydrostatic pressure AlAs remains an indirect bandgap semiconductor with the bandgap decreasing as pressure increases. Phonon dispersion
under hydrostatic pressure results in softening of acoustic phonons and optical frequencies shift to higher values. We will discuss the resulting effect of pressure
on the el-ph scattering rates. The hydrostatic pressure is varied between 0 15GPa.
1:27PM F8.00010 Ab initio Electron Mobility and Polar Phonon Scattering in GaAs1 , JIN-JIAN
ZHOU, MARCO BERNARDI, California Institute of Technology In polar semiconductors and oxides, the long-range nature of the electron-phonon (e-ph)
interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the e-ph
relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where using the Boltzmann equation with state-dependent
RTs, we compute mobilities in excellent agreement with experiment at 250500 K. The e-ph RTs and the phonon contributions to intra-valley and inter-valley
e-ph scattering are also analyzed. Our work enables efficient ab initio computations of transport and carrier dynamics in polar materials.
1 Thiswork was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of
the U.S. Department of Energy under Award Number DE-SC0004993.
1:39PM F8.00011 First-principles studies of electron transport in Ga2 O3 1 , YOUNGHO KANG, KARTHIK
KRISHNASWAMY, HARTWIN PEELAERS, CHRIS G. VAN DE WALLE, Univ of California - Santa Barbara Ga2 O3 is a wide-gap semiconductor with a
monoclinic crystal structure and a band gap of 4.8 eV. Its high carrier mobility and large band gap have attracted a lot of attention for use in high power
electronics and transparent conductors. Despite its potential for adoption in these applications, an understanding of its carrier transport properties is still lacking.
In this study we use first-principles calculations to analyze and compute the electron scattering rates in Ga2 O3 . Scattering due to ionized impurities and polar
longitudinal-optical (LO) phonon is taken into account. We find that the electron mobility is nearly isotropic, despite the low-symmetry monoclinic structure of
Ga2 O3 . At low carrier densities (1017 cm3 ), the mobility is limited by LO phonon scattering. Scattering by ionized impurities becomes increasingly important
at higher carrier densities. This type of scattering is enhanced when compensating native point defects are present; in particular, gallium vacancies, which are
triply negatively charged, can have a strong effect on mobility. These effects explain the downturn in mobility observed in experiments at high carrier densities.
1 This work was supported by ARO and NSF.
1:51PM F8.00012 Phonon Calculations Using the Real-Space Multigrid Method (RMG) , JI-
AYONG ZHANG, WENCHANG LU, EMIL BRIGGS, NC State University, YONGQIANG CHENG, A.J. RAMIREZ-CUESTA, Oak Ridge National Lab, JERRY
BERNHOLC, NC State University RMG, a DFT-based open-source package using the real-space multigrid method, has proven to work effectively on large
scale systems with thousands of atoms. Our recent work has shown its practicability for high accuracy phonon calculations employing the frozen phonon method.
In this method, a primary unit cell with a small lattice constant is enlarged to a supercell that is sufficiently large to obtain the force constants matrix by finite
displacements of atoms in the supercell. An open-source package PhonoPy is used to determine the necessary displacements by taking symmetry into account.
A python script coupling RMG and PhonoPy enables us to perform high-throughput calculations of phonon properties. We have applied this method to many
systems, such as silicon, silica glass, ZIF-8, etc. Results from RMG are compared to the experimental spectra measured using the VISION inelastic neutron
scattering spectrometer at the Spallation Neutron Source at ORNL, as well as results from other DFT codes. The computing resources were made available
through the VirtuES (Virtual Experiments in Spectroscopy) project, funded by Laboratory Directed Research and Development program (LDRD project No.
7739)
2:03PM F8.00013 Frohlich electron-phonon coupling from first-principles in anatase TiO2 1

, CARLA VERDI, FELICIANO GIUSTINO, University of Oxford The calculation of electron-phonon properties in polar materials from first principles
remains largely unexplored despite their ubiquitous role in many technological applications, such as light-emitting devices and transparent electronics. In polar
semiconductors and insulators the electrons can be strongly coupled to the macroscopic electric field induced by longitudinal optical (LO) phonons at long
wavelength, leading to the so-called Frohlich interaction. In our work we develop a general formalism for calculating the Frohlich vertex from first principles,
which can be used as a powerful tool in conjunction with ab initio interpolation based on maximally localized Wannier functions [1]. We demonstrate our
method by computing the electron lifetimes in anatase TiO2 and we establish quantitatively the importance of the inclusion of the ab initio Frohlich coupling.
Finally, we address the problem of investigating the properties of polaronic quasiparticles, i.e. electrons dressed by a phonon cloud, that can easily form in polar
materials and affect their charge transport properties.
[1] C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015).
1 This work was supported by the Leverhulme Trust (Grant No. RL-2012-001) and the UK EPSRC (Grants No. EP/J009857/1 and No. EP/M020517/1).

Session F9 DPOLY: Multimodal Characterization of Soft Materials in Complex Environments
II 268 - Matthew Tirrell, University of Chicago
11:15AM F9.00001 Three dimensional characterization of polymer nanostructures through an

integrated scattering and modeling approach , MANOLIS DOXASTAKIS, Univ of Tennessee, Knoxville Modern scattering
techniques such as resonant X-ray and grazing-incidence small-angle X-ray scattering offer an unprecedented ability to quantitatively characterize nanoscale
polymer structures on a substrate or embedded within thin films. In the case of line gratings or polymer lamellae formed by directed-self assembly, if the long
structures are arranged with a nanoscale periodicity perpendicular to the beam, then scattering is concentrated into a series of characteristic spots recorded on
a two-dimensional detector. The intensity of these spots is modulated by the three-dimensional shape and arrangement of the lines. However, data analysis is
often focused onto extracting a two-dimensional model for the sample cross-section, discarding any additional information that the measurements can provide.
In this talk, we will discuss how to leverage methods to extract details on the three-dimensional structure of such soft materials using a concerted computational
and experimental approach. We will demonstrate the necessity to implement an efficient modeling strategy that maximizes output from such state-of-the art
experimental techniques. Furthermore, by coupling molecular simulations to scattering we provide estimates on the thermodynamic and kinetic factors driving
structure formation that are otherwise inaccessible. This combined modeling and scattering method is critical to probe and control processes central in the
development of the next generation materials in nanopatterning.
11:51AM F9.00002 Three-Dimensional Characterization of Block Copolymers using Molecular
Simulation and Small-Angle X-ray Scattering1 , ALEC BOWEN, University of Chicago, MANOLIS DOXASTAKIS, University
of Tennessee, GURDAMAN KHAIRA, Mentor Graphics Corporation, PAUL NEALEY, JUAN DE PABLO, University of Chicago Block copolymers have
gained considerable interest for their ability to spontaneously form vast arrays of nanoscale structures, which is of particular use in semiconductor manufacturing
and membrane fuel cell applications. However, these materials typically rely on precise substrate patterns and composition control to form ideal structures.
A fully three-dimensional characterization technique is necessary for understanding the relationship between thermodynamic process conditions and resultant
nano-structures, and consequently fine-tuning them into their desired form. We present a new method that couples experimental small angle X-ray scattering
techniques to detailed physics-based molecular simulation models to produce a powerful three-dimensional metrology for block-copolymer systems. As the
method uses scattering techniques, it is able to provide statistical information over large regions, providing insight into long-range phenomena such as line edge
roughness. We have used our simulation-based characterization technique on a variety of samples, all of which have shown excellent agreement with other,
two-dimensional characterization techniques, such as scanning electron microscopy and atomic force microscopy.
1 Work Supported by the Department of Energy
12:03PM F9.00003 Characterizing Molecular Orientation with Polarized Resonant Critical

Dimension Small Angle X-Ray Scattering , CHRISTOPHER LIMAN, DANIEL SUNDAY, HYUN WOOK RO, LEE RICHTER,
THOM GERMER, R. JOSEPH KLINE, National Institute of Standards and Technology Critical dimension small angle X-ray scattering is a recently developed
variable angle transmission technique that enables the characterization of the three-dimensional shape of periodic nanostructures such as the buried interfaces
of directed self-assembled block copolymer lamellae. By using this technique at resonant soft X-ray energies with different polarizations to analyze polymer
nanostructures, we not only improve the scattering contrast but also gain information about the preferential molecular orientations of these nanostructures.
The information about shape and molecular orientation is convolved in the scattering and must be extracted by comparing it to simulated scattering and fitting
using an inverse iterative algorithm. We first compare simulated scattering generated using rigorous couple wave analysis and a simpler optical model, and
address questions of fit uniqueness. We then test this technique on model systems of polymer nanogratings fabricated using replica molding and nanoimprint
lithography. Carbon 1s-pi* transition energies are used to probe the biaxial orientation of the aromatic rings in the polymer backbones. Distinct asymmetry in
the scattering pattern results from the interaction of the beam geometry and the change in orientation across a periodic repeat unit, improving fit uniqueness.
Fits of the scattering are compared to results from spectroscopic ellipsometry.
12:15PM F9.00004 Functional Group Depth Profiling with Resonant Soft X-ray Reflectivity ,
DANIEL SUNDAY, EDWIN P. CHAN, SARA V. ORSKI, CHRIS M. STAFFORD, NIST - Natl Inst of Stds & Tech The distribution and concentration of
functional groups in thin films can be difficult to characterize due to the small sample volume and limited methods with depth sensitivity beyond the film surface.
Soft X-rays with energies in the vicinity of an atomic absorption edge are sensitive to specific chemical functionalities. In this contribution, we demonstrate
how resonant soft x-ray reflectivity can be used to quantifying the distribution of specific functional groups in polyamide thin films, which have applications as
water purification membranes. Using a layer-by-layer assembly system for the synthesis of the polyamide we can control the concentration of oxygen or nitrogen
based functional groups within the thin film. Three different polyamide films were prepared with different precursor materials in order to control the functional
group concentration in the film. The measurement was calibrated using a series of reference films composed of random copolymers with controlled copolymer
compositions. The results of this measurement can be used to determine the cross-link density and residual hydroxyl group concentration, which can be related
to the performance of the membrane.
12:27PM F9.00005 Polarization effect in resonant soft X-ray scattering study of helical liquid
crystal phases.1 , CHENHUI ZHU, Lawrence Berkeley National Lab, MIROSLAW SALAMONCYZK, ANTHONY YOUNG, CHENG WANG, None,
ALEXANDER HEXEMER, Lawrence Berkeley National Lab, JIM GLEESON, ANTAL JAKLI, None, SAM SPRUNT, Kent State University, MICHAEL TUCH-
BAND, MIN SHUAI, JOSEPH MACLENNAN, DAVID WALBA, None, NOEL CLARK, U. Colorado Boulder, EWA GRECKA, None, DAMIAN POCIECHA,
University of Warsaw, Poland, NATASA VAUPOTIC, University of Maribor, and Jozef Stefan Institute, Slovenia Liquid crystals form many interesting
nano-scale structures, many of which can be probed with X-ray scattering techniques, such as layering in smectics, hexagonal packing of cylinders in discotics.
Typically hard X-rays are used due to its high penetrating power. However, in the hard X-ray regime, the scattering contrast of some LC nanostructures can
be extremely low due to their weak electron density modulation. Here we show that by utilizing the coupling between x-ray polarization and molecular bond
orientation, it is possible to use polarized soft x-rays at carbon resonant k-edge to probe helical strictures, i.e. the helical nanofilament B4 phase [1], the newly
discovered twist bend nematic phase [2], and the blue phase [3], which are structures with no or minimal electron density modulation. Furthermore, we will
discuss the relationship between the scattering anisotropy and the polarization of the incoming x-rays. These work show the great potential of resonant soft
x-ray scattering in investigating structures of high orientational order.
1 Director of the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02- 05CH11231
12:39PM F9.00006 Resonant Soft X-ray Scattering as a Powerful Probe of Buried Polymer
Interfaces1 , WEI CHEN, ZHANG JIANG, Argonne Natl Lab, MATTHEW TIRRELL, The University of Chicago Elucidation of polymer interfacial
structures provides insights into interfacial molecular mechanisms for coating protection, adhesion, lubrication, friction, wettability, biocompatibility, and even
charge transport properties. Resonant Soft X-ray Scattering (RSoXS) offers a unique element, site and valence specific probe to study spatial modulations
of molecular orbital degrees of freedom on the nanoscopic length scale. This unique sensitivity is achieved by merging small angle x-ray scattering and x-ray
absorption spectroscopy into a single experiment, where the scattering provides information about spatial modulations and the spectroscopy provides sensitivity
to the molecular anisotropy. Here we applied RSoXS to polystyrene (PS) films at solid-solid interfaces and poly(2-methacryloyloxyethyl phosphorylcholine)
(PMPC) brushes at solid-liquid interfaces. It is found that the interfacial width of PS thin film is about one order of magnitude large than those observed
by traditional scattering techniques. In addition, although the ion-induced changes of PMPC thickness are not apparent in aqueous solutions, their chain
conformations like polyzwitterion distribution and correlation varied, dependent on salt types, ionic strengths and ion valences. Consequently, it is evident that
RSoXS is a powerful probe of buried polymer interlaces with both spatial and chemical sensitivities.
1 Thiswork was supported by the U.S. Department of Energy, Office of Science, Program in Basic Energy Sciences, Division of Materials Science and
Engineering.
12:51PM F9.00007 Chain Conformation of Phosphorycholine-based Zwitterionic Polymer
Brushes in Aqueous Solutions , JUN MAO, Univ of Chicago, JING YU, SUNGSIK LEE, Argonne National Laboratory, GUANGCUI YUAN,
SUSHIL SATIJA, National Institute of Standards and Technology, WEI CHEN, Argonne National Laboratory, MATTHEW TIRRELL, Univ of Chicago
Polyzwitterionic brushes are resistant to nonspecific accumulation of proteins and microorganisms, making them excellent candidates for antifouling applications.
It is well-known that polyzwitterions exhibit the so-called antipolyelectrolyte effect: Polyzwitterionic brushes would adopt a collapsed conformation at a low
ionic strength due to the electrostatic inter/intra-chain association; whereas at a high ionic strength, they would exhibit an extended conformation because
the electrostatic inter/intra-chain dipoledipole interaction is weakened. However, poly(2-methacryloyloxyethyl phosphorylcholine) (PMPC) is a unique member
in polyzwitterionic families. Its ultrahigh affinity to water leads to no detectable shrinks in aqueous solutions even at low ionic strengths. In this study, we
synthesized highly dense PMPC brushes via surface initiated radical polymerization and systematically investigate their conformational behaviors at solid-liquid
interfaces in the presence of multivalent counterions, combining X-ray and neutron scattering and force measurements. We have demonstrated that despite no
obvious changes of the entire lengths of extended PMPC brushes in aqueous solutions, the chain conformations including, but not limited to, polyzwitterion
distribution and charge correlation, varied, dependent on salt types, ionic strengths and ion valences.
1:03PM F9.00008 Resonant Soft X-Ray Scattering for the Multimodal Operando Character-
ization of Proton Exchange Membranes , ISVAR CORDOVA, GREGORY SU, DAVID KILCOYNE, AHMET KUSOGLU, ADAM
WEBER, CHENG WANG, Lawrence Berkeley Natl Lab The design of novel high-performance membranes for electrochemical applications relies on our ability
to elucidate the relationships between their nanometer-scale chemistry, physical structure, and function. Our study harnesses the spatio-chemical sensitivity
that is inherent to Resonant Soft X-ray Scattering (RSoXS) to characterize the proton exchange membrane component of a custom fuel/electrolytic cell under
operando conditions, while also facilitating complementary studies with other spectromicroscopic methods. In this presentation, we will present recent results
on Nafion, a membrane material that is considered to be a critical cost and performance-limiting component in many electrochemical devices. Recent RSoXS
results acquired with a wet sample cell interrogated the Nafion films partially orientated molecules inside ionomer domains. Using polarized X-rays tuned to the
fluorine absorption edge, we observed a strong scattering anisotropy that indicated preferred local crystalline grain orientation at the interface between different
phases. We will then expand on how combining such operando RSoXS data with other analytical methods can uncover important dynamic structure-property
relationships underlying the interplay of various critical performance factors.
1:15PM F9.00009 Gel Phase Formation in Dilute Triblock Copolyelectrolyte Complexes , SAMAN-
VAYA SRIVASTAVA, MARAT ANDREEV, IME, The University of Chicago, VIVEK PRABHU, NIST, JUAN DE PABLO, MATTHEW TIRRELL, IME, The
University of Chicago Assembly of oppositely charged triblock copolyelectrolytes into phase-separated gels at extremely low polymer concentrations (<1
% by mass) has been observed in scattering experiments and molecular dynamics simulations. In contrast to uncharged, amphiphilic block copolymers that
form discrete micelles at low concentrations and enter a phase of strongly interacting micelles in a gradual manner with increasing polymer concentrations,
the formation of a dilute phase of individual micelles is prevented in polyelectrolyte complexation-driven assemblies of triblock copolyelectrolytes. Gel phases
form and phase separate almost instantaneously upon solvation of the copolymers. Furthermore, molecular models of self-assembly demonstrate the presence of
oligo-chain aggregates in early stages of triblock copolyelectrolyte assembly, at experimentally unobservable polymer concentrations. Our discoveries not only
contribute to our fundamental understanding of the structure and pathways of complexation driven assemblies, but also raise intriguing prospects for formation
of gel structures at extraordinarily low concentrations, with applications in tissue engineering, agriculture, water purification and theranostics.
1:27PM F9.00010 Experimentally Determined Polyelectrolyte Complexation Phase Diagrams

, LU LI, SAMANVAYA SRIVASTAVA, MATTHEW TIRRELL, IME, The University of Chicago Polyelectrolyte complexation is the associative phase separation
of oppositely charged macromolecules in aqueous environments, caused by the correlated electrostatic interactions among the chains and the entropy gains
from release of the counterions associated with the chains. Understanding the phase compositions and small molecule partitioning during complexation are
of vital importance in motivating development of complex-based materials for biomedical applications. Harnessing the availability of synthetic polyelectrolytes
with controlled properties, we will present experimentally determined complexation phase diagrams for several low-polydispersity polymer systems with varying
hydrophobic and electrostatic properties. Using meticulous measurements, we will demonstrate that while parts of the phase diagrams agree with the gen-
eral trends predicted by traditional Voorn-Overbeek model, the contributions of polyelectrolyte backbone hydrophobicity become increasingly significant with
increasing polymer as well as salt concentrations, leading to non-trivial deviations from the expected results.
1:39PM F9.00011 Molecular Exchange Kinetics in Polyelectrolyte Complex Micelles , HAO WU,
SAMANVAYA SRIVASTAVA, JEFF TING, MATTHEW TIRRELL, The University of Chicago Polyelectrolyte complex (PEC) micelles form when oppositely
charged block polyelectrolytes are mixed together in aqueous media. These nanoscale PEC micelles have varied biomedical applications including drug and
gene delivery, tissue engineering and diagnostics. However, much less is known about the structural stability of the PEC micelles, particularly the mechanism
fundamentally governing the molecular exchange kinetics between the micelles. We will present a systematic study of structural stability and molecular exchange
kinetics in polyelectrolyte complex micelles (PECs) using dynamic light scattering, small-angle X-ray scattering (SAXS) and time-resolved small-angle neutron
scattering (TR-SANS) as a function of various parameters, including core-forming block length, charge density, salt concentration and polymeric conformation.
1:51PM F9.00012 Hierarchical structure and dynamics of oligocarbonate-functionalized PEG

block copolymer gels1 , VIVEK PRABHU, GUANGMIN WEI, SAMIM ALI, National Institute of Standards and Technology, Gaithersburg,
Maryland, SHRINIVAS VENKATARAMAN, YI YAN YANG, Institute of Bioengineering and Nanotechnology, The Nanos, Singapore, JAMES HEDRICK,
IBM Almaden Research Center, San Jose, California Hierarchical, self-assembled block copolymers in aqueous solutions provide advanced materials for
biomaterial applications. Recent advancements in the synthesis of aliphatic polycarbonates have shown nontraditional micellar and hierarchical structures driven
by the supramolecular assembly of the carbonate block functionality that includes cholesterol, vitamin D, and fluorene. This presentation shall describe the
supramolecular assembly structure and dynamics observed by static and dynamic light scattering, small-angle neutron scattering and transmission electron
microscopy in a model pi-pi stacking driven fluorene system. The combination of real-space and reciprocal space methods to develop appropriate models that
quantify the structure from the micelle to transient gel network will be discussed.
1 1) Biomedical Research Council, Agency for Science, Technology and Research, Singapore, 2) NIST Materials Genome Initiative
2:03PM F9.00013 Measuring Lithium Dendritic Growth in Polymer Electrolytes , YUPING HE, State
University of New York, Binghamton, GREGORY DOWNING, National Institute of Standards and Technology, HOWARD WANG, Univ of Maryland-College
Park The nature of Li dendritic growth in polymeric electrolytes for rechargeable batteries has been investigated using simultaneous electrochemical and
neutron depth profiling (NDP) measurements. A symmetric sandwich cell of Li / poly(ethyleneoxide) (PEO) : lithium bis(trifluoromethane)sulfonamide (LiTFSI)
/ Li was used as a model system in this study. Operating the cell at a constant electric current of 0.1 mA, in situ NDP measurements show that after a period
of steady Li plating, dendrites start to grow, which eventually short-circuit the sandwich cell. 3D Li mapping reveals heterogeneous lateral distribution of Li over
length scales from below a millimeter to centimeters. Most Li in the electrolyte layer resides in dendrites growing from the top electrode, it is observed that
dendrites also grow from the bottom electrode, where presumably only Li oxidation reaction occurs. The revelation poses new design and engineering challenges
in using Li metal electrode in future development of rechargeable batteries.
Session F10 DPOLY GSNP: Ion Containing Polymers - The Role of Structure and Dynamics I
269 - Thomas Epps III, University of Delaware
11:15AM F10.00001 Lyotropic Liquid Crystal Mesophases as a Platform for Understanding

Proton Transfer in Hydrated Polymer Membranes1 , GRAYSON JACKSON, DOMINIC PERRONI, University of Wisconsin-
Madison, MAHESH MAHANTHAPPA, University of Minnesota-Twin Cities Few molecular design rules exist for guiding the development of proton trans-
porting, acidic nanoporous polymer membranes for fuel cell and electrochemical device applications. Lyotropic liquid crystal (LLC) mesophases, which arise
from small molecule surfactant self-assembly, comprise a model materials platform for investigating the molecular details of water-mediated proton transfer in
monodisperse nanochannels lined with specific chemical functionalities. We describe studies of the aqueous phase behavior and ion conductivities of a new
class of non-fluorinated alkylsulfonic acid amphiphile LLCs, which exhibit remarkably high proton conductivities ( 150 mS/cm at 25 C and 100 %RH)
that rival those of the best polymeric, perfluorosulfonic acid proton conductors. Thus, the acidity of the pore functionality is not the primary determinant of
ionic conductivity. Instead, our studies demonstrate that proton conductivity depends on maximizing proton activity within the nanochannels, which sensitively
depends on the pore diameter and pore morphology.
1 We acknowledge financial support for this work from the U.S. Department of Energy (DOE)-Basic Energy Sciences (BES) DE-SC0010328.
11:27AM F10.00002 Electrostatic Correlations and the Polyelectrolyte Self Energy1 , KEVIN SHEN,
ZHEN-GANG WANG, Caltech We address the effects of chain connectivity on electrostatic fluctuations in polyelectrolyte (PE) solutions using a field-theoretic,
renormalized Gaussian fluctuation (RGF) theory. As in simple electrolyte solutions (Z.-G. Wang, Phys. Rev. E. 81, 021501 (2010)), the RGF provides a unified
theory for electrostatic fluctuations, accounting for both dielectric and charge correlation effects in terms of the self-energy. Unlike simple ions, the PE self
energy depends intimately on the chain conformation, and our theory naturally provides a self-consistent determination of the response of intramolecular chain
structure to PE and salt concentrations. The theory captures the expected scaling behavior of chain size from the dilute to semi-dilute regimes; by properly
accounting for chain structure the theory provides improved estimates of the self energy in dilute solution and correctly predicts the eventual N -insensitivity of
the critical temperature and concentration of salt-free solutions of flexible PE. We show that the self energy can be interpreted in terms of an infinite-dilution
energy elm,0 and a finite concentration correlation correction
corr which tends to cancel out the former with increasing concentration.
1 NSF GRFP
11:39AM F10.00003 Concentration Dependence of Ionic Correlation and Its Relation to Non-
Ideality , UMI YAMAMOTO, ZHEN-GANG WANG, Caltech For salt-doped polymer electrolytes, a number of spectroscopic studies report that anions
are more likely to be in contact with cations as salt concentration increases, implying that the ionic conductivity exhibits greater non-ideality, namely, growing
deviation from Nernst-Einstein relation, due to the increased number of spatially-close ion pairs. However, the validity of this expectation remains unclear since
the spectroscopic (structural) and the conductivity (dynamical) measurement resolve different time-scales, obscuring the fundamental relationship between the
ion paring and the non-ideal conductivity. In this work, we investigate the above question based on equilibrium and non-equilibrium coarse-grained simulations
for model polymer electrolytes. By quantifying the structural and dynamical correlation of ions in a distinctive statistical-mechanical manner, and comparing
them with the concentration dependence of the non-ideality, we aim to provide microscopic insights about how the natures of the two correlations differ, and
how they affect the conductivity as a function of concentration. Their relative significance compared to the concentration dependence of the matrix viscosity is
also discussed.
11:51AM F10.00004 Phase behavior of acid-bearing block copolymers containing ionic addi-
tives , HA YOUNG JUNG, MOON JEONG PARK, Pohang Univ of Sci & Tech Ion-containing block copolymers, where one of the block is conducting ion
and the other block is mechanically robust, are of interest for polymer electrolyte membranes. They can self-assemble into nanoscale morphologies in which the
small amount of charges is known to make an impact on the phase behavior. Herein, we investigate the phase behavior of acid-bearing block copolymers with
the addition of ionic liquids (ILs). In order to understand the role of thermodynamic interactions among the ionic moieties in determining the phase behavior,
the ratio of cation and anion in ILs was systematically varied. Overall, the addition of ILs resulted in the increase in segregation strength of block copolymers,
attributed to the selective incorporation of ILs in ionic domains. Interestingly, it has been further revealed the segregation strength can be largely modulated by
varying the ratio of cation and anion in ILs. The results were rationalized by the balance of favorable thermodynamic interactions in IL-containing ionic phases
and repulsive electrostatic interactions among oppositely charged ionic moieties. The effective Flory-Huggins interaction parameters were determined by fitting
the scattering data of disordered phases based on the random phase approximation.
12:03PM F10.00005 Molecular dynamics simulation of low dielectric constant polymer

electrolytes1 , BILL WHEATLE, NATHANIEL LYND, VENKAT GANESAN, Univ of Texas, Austin Recent experimental studies measured the
ionic conductivities of a series of poly(glycidyl ether)s with varying neat dielectric constants (), viscosities (), and glass transition temperatures (Tg ), as hosts
for lithium bistrifluoromethanesulfonimide (LiTFSI) salt. In such a context, it was demonstrated that the ionic conductivity of these polymer electrolytes was
a function of rather than Tg or , suggesting that there may exist regimes in which ionic conductivity is not limited by slow segmental dynamics but rather
by low ionic dissociation. Motivated by such results, we used atomistic molecular dynamics to study the structure and transport characteristics of the same
set of host polymers. We found that the coordination number of TFSI about Li+ in the first solvation shell and the total fraction of free ions increased as a
function of , implying the polymer hosts enhanced ion dissociation. In addition, we found that increasing the dielectric constant of the host polymer enhanced
self-correlated ion transport, as evidenced by an increase in the diffusion coefficients of each ion species. Overall, we confirmed that limited ion dissociation in
low- polymer electrolyte hosts hampers ionic conductivity.
1 We would like to thank the National Science Foundation Graduate Research Fellowship Program for funding this research endeavor.
12:15PM F10.00006 Probing the Electromechanical Response Mechanism of Ionic Block
Copolymers , JASON DUGGER, Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, MINGTAO CHEN, TIMOTHY LONG,
Department of Chemistry, Virginia Tech, YAO FU, RAJEEV KUMAR, BRADLEY LOKITZ, Center for Nanophase Materials Sciences, Oak Ridge National
Laboratory, JAMES BROWNING, Chemical and Engineering Materials Division, Oak Ridge National Laboratory, OAK RIDGE NATIONAL LABORATORY
COLLABORATION, DEPARTMENT OF CHEMISTRY, VIRGINIA TECH COLLABORATION One of the rapidly developing frontiers in research is focused
on the design of materials that have targeted functionalities and tunable responses to external stimuli. A chief obstacle to achieving this capability is the
lack of a fundamental understanding of how chemical structure and morphology give rise to macromolecular properties. Our research explores how polymer
structure, counterion species, and film morphology affects the electromechanical response of ionic block copolymers when exposed to external electric fields
using neutron reflectometry. Currently, the literature lacks a thorough understanding of how these factors drive the electrostatic and mechanical stresses that
result in material deformation. The sensitivity of neutron reflectometry to scattering length density as well as subnanometer changes in thickness make it an
ideal tool for investigating polymer and counterion mobility under applied fields. To this end, we have designed a vacuum chamber capable of applying electric
fields to thin films during reflectometry measurements to probe electromechanical response.
12:27PM F10.00007 New Polymer Structures for Anion Exchange Membranes1 , MICHAEL HICKNER,
The Pennsylvania State University New cationic membranes for alkaline fuel cells and other ion transport applications continue to generate interest in the
polymer materials community. A current barrier in the field is the lack of consensus on structure-property relationships of polymers with backbone-tethered
cations. Our group has demonstrated a number of polymer structures based on commercially-available polymers and inexpensive modification reagents. We
have focused on poly(phenylene oxide) as a backbone platform and employed ammonium cations that have good stability in light of their low cost and reasonable
performance. In previous work, we employed alkyl chains to cause phase separation in random copolymers. This phase separation increased the conductivity
and decreased the water uptake of the materials. We have since continued to investigate crosslinking and interpenetrating networks as further methods to
optimize the conductive, mechanical, and swelling properties of anion exchange membranes. This talk will highlight our recent work on new polymer structures
and demonstrate how stability and conductivity can be increased by iterating on quaternary ammonium poly(phenylene oxide)-based materials.
1 This work was funded by the NSF DMREF program under award number CHE-1534326. M.A.H. also acknowledges the Corning Foundation for support.
1:03PM F10.00008 Insights on Li-TFSI diffusion in polyethylene oxide for battery applications1
, NICOLA MOLINARI, Imperial College London, JONATHAN MAILOA, BORIS KOZINSKY, Robert Bosch LLC, ROBERT BOSCH LLC COLLABORATION
Improving the energy density, safety and efficiency of lithium-ion (Li-ion) batteries is crucial for the future of energy storage and applications such as electric cars.
A key step in the research of next-generation solid polymeric electrolyte materials is understanding the diffusion mechanism of Li-ion in polyethylene oxide (PEO)
in order to guide the design of electrolytes materials with high Li-ion diffusion while, ideally, suppress counter-anion movement. In this work we use computer
simulations to investigate this long-standing problem at a fundamental level. The system under study has Li-TFSI concentration and PEO chain length that
are representative of practical application specifications; the interactions of the molecular model are described via the PCFF+ all-atom force-field. Validation
of the model is performed by comparing trends against experiments for diffusivity and conductivity as a function of salt concentration. The analysis of Li-TFSI
molecular dynamics trajectories reveals that 1. for high Li-TFSI concentration a significant fraction of Li-ion is coordinated by only TFSI and consistently move
less than PEO-coordinated Li-ion, 2. PEO chain motion is key in enabling Li-ion movement.
1 Robert Bosch LLC
1:15PM F10.00009 Role of Semi-Crystalline Morphology on Proton Conduction Pathways in

a Precise Sulfonic Acid Polyethylene , EDWARD B. TRIGG, Univ of Pennsylvania, MANUEL MARECHAL, CNRS, HAKIMA MENDIL-
JAKANI, CEA-INAC-SPrAM, TAYLOR W. GAINES, Univ of Florida, DEMI E. MOED, Univ of Pennsylvania, KENNETH B. WAGENER, Univ of Florida,
PATRICE RANNOU, CNRS, MARK J. STEVENS, Sandia National Laboratories, KAREN I. WINEY, Univ of Pennsylvania Linear polyethylenes with precisely
periodic functional groups (precise polyethylenes) have been shown to exhibit unusually well-defined semi-crystalline morphologies containing layers of functional
groups. These layers may be useful for protonic, ionic or molecular transport. Recently, a precise polyethylene was synthesized with sulfonic acid groups bonded
to every 21st carbon. We have studied the proton dynamics in this polymer using broadband dielectric spectroscopy at various hydration levels and thermal
histories to evaluate the utility of these self-assembled pathways for improving transport. To understand the effect of structure on proton dynamics, detailed
characterization has been carried out including X-ray scattering and atomistic molecular dynamics simulations. Comparable proton conductivities are measured
in the semi-crystalline and amorphous states, showing that the greatly reduced chain mobility in the semi-crystalline state does not lead to a commensurate
reduction in conductivity. This suggests that the proton pathways within the crystallites play a role in enhancing transport.
1:27PM F10.00010 The effect of varying linker length on ion-transport properties in polymeric
ionic liquids , JORDAN KEITH, University of Texas at Austin, SANTOSH MOGURAMPELLY, Temple University, BILL WHEATLE, VENKAT GANE-
SAN, University of Texas at Austin We report results of atomistic molecular dynamics simulations on polymerized 1-butyl-3-(n-alkyl)imidazolium ionic liquids
with P F6 counterions. Consistent with experimental observations, we observe that the mobility of the P F6 ions increases with increasing n-alkyl linker length.
Analysis of our results suggests that the motion of P F6 ions is driven by intermolecular ion hopping between chains, which in turn is influenced by ion-pair
coordination numbers and intermolecular ionic separation distances. With increasing linker length, we observe 1) the anions coordinating less closely with cations
and 2) intermolecular hopping distances decreasing.
1:39PM F10.00011 Ion Transport via Structural Relaxations in Polymerized Ionic Liquids ,
VENKAT GANESAN, Univ of Texas, Austin, SANTOSH MOGURAMPELLY, Institute for Computational Molecular Science, Temple University We study
the mechanisms underlying ion transport in poly(1-butyl-3-vinylimidazolium-hexafluorophosphate) polymer electrolytes. We consider polymer electrolytes of
varying polymerized ionic liquid to ionic liquid (polyIL:IL) ratios and use atomistic molecular dynamics (MD) simulations to probe the dynamical and structural
characteristics of the electrolyte. Our results reveal that anion diffusion along polymer backbone occurs primarily via the formation and breaking of ion-pairs
involving three polymerized cationic monomers of two different polymer chains. Moreover, we observe that the ionic diffusivities exhibit a direct correlation with
the structural relaxation times of the ion-pairs and hydrogen bonds (H-bonds). These results provide new insights into the mechanisms underlying ion transport
in polymerized ionic liquid electrolytes.
1:51PM F10.00012 Understanding glass formation and ion transport in polymeric ionic liquids
using computer simulations , TARAK PATRA, JUNHONG YANG, YIZ CHENG, DAVID SIMMONS, The University of Akron Polymeric
ionic liquids (PILs) are very promising materials to enable more environmentally stable high density energy storage devices. Realization of PILs providing high
environmental and mechanical stability while maximizing ion conductivity would be accelerated by an improved molecular level understanding of their structure
and dynamics. Extensive evidence suggests that both mechanical properties and ion conductivity in anhydrous PILs are intimately related to the PILs glass
formation behavior. This represents a major challenge to the rational design of these materials, given that the basic nature of glass formation and its connection
to molecular properties remains a substantial open question in polymer and condensed matter physics. Here we describe coarse-grained and atomistic molecular
dynamics simulations probing the relationship between PIL architecture and interactions, glass formation behavior, and ion transport characteristics. These
studies provide guidance towards the design of PILs with improved stability and ion conductivity for future energy applications.
2:03PM F10.00013 Ionic-Functionalized Polymeric Microporous Materials , SHALINI J. RUKMANI, De-
partment of Materials Science and Engineering, University of Florida, THILANGA LIYANA-ARACHCHI, Department of Chemistry, University of Florida, KYLE
HART, Department of Materials Science and Engineering, The Pennsylvania State University, CORAY COLINA, Department of Chemistry, University of Florida
Ionic-functionalized microporous materials are attractive for gas adsorption and separation applications. In this study, we investigate the effect of changing ions
(Li+ , Na+ , K+ , Rb+ , and Mg2+ ) on the porosity, carbon dioxide (CO2 ) gas adsorption, and selectivity in ionic functionalized polymers of intrinsic microporosity
(IonomIMs). Structure generation and gas adsorption are studied using molecular dynamics and Monte Carlo simulations respectively. The IonomIMs show
an enhanced performance for CO2 selectivity in CO2 /CH4 and CO2 /N2 gas mixtures at pressure swing adsorption and vacuum swing adsorption conditions.
For 100% ionic concentration, ions with the same charge show a decrease in the adsorption capacity with increasing cation size. Mg2+ has the highest pure
CO2 adsorption and lowest mixed gas separation performance. The increasing concentration of ions decreases the porosity of the framework and increases the
tunability of structural and adsorption properties. Hence, the concentration of ions, size, and charge play a vital role in determining the optimum adsorbent for
a targeted industrial application.

Session F11 DPOLY: Physics of Natural Polymers, Polymer Hybrids, and Assemblies 270 - Bradley
Olsen, MIT
11:15AM F11.00001 Simulation Studies of LCST-like Phase Transitions in Elastin-like

Polypeptides (ELPs) and Conjugates of ELP with Rigid Macromolecules1 , JOSHUA CONDON, TYLER
MARTIN, ARTHI JAYARAMAN, Univ of Delaware We use atomistic (AA) and coarse-grained (CG) molecular dynamics simulations to elucidate the ther-
modynamic driving forces governing lower critical solution temperature (LCST)-like phase transition exhibited by elastin-like peptides (ELPs) and conjugates of
ELP with other macromolecules. In the AA simulations, we study ELP oligomers in explicit water, and mark the transition as the temperature at which they
undergo a change in hydration state. While AA simulations are restricted to small systems of short ELPs and do not capture the chain aggregation observed
in experiments of ELPs, they guide the phenomenological CG model development by highlighting the solvent induced polymer-polymer effective interactions
with changing temperature. In the CG simulations, we capture the LCST polymer aggregation by increasing polymer-polymer effective attractive interactions
in an implicit solvent. We examine the impact of conjugating a block of LCST polymer to another rigid unresponsive macromolecular block on the LCST-like
transition. We find that when multiple LCST polymers are conjugated to a rigid polymer block, increased crowding of the LCST polymers shifts the onset
of chain aggregation to smaller effective polymer-polymer attraction compared to the free LCST polymers. These simulation results provide guidance on the
design of conjugated bio-mimetic thermoresponsive materials, and shape the fundamental understanding of the impact of polymer crowding on phase behavior
in thermoresponsive LCST polymer systems.
11:27AM F11.00002 Role of Hydrogen Bonding on Nonlinear Mechano-Optical Behavior of

L-Phenylalanine-based Poly(ester urea)s.1 , KEKE CHEN, JIAYI YU, The University of Akron, GUSTAVO GUZMAN, S. SHAMS
ES-HAGHI, Purdue University, MATTHEW L. BECKER, The University of Akron, MIKO CAKMAK, Purdue University The uniaxial mechano-optical behavior
of a series of amorphous L-phenylalanine-based poly(ester urea) (PEU) films was studied in the rubbery state using a custom real-time measurement system.
When the materials were subjected to deformation at temperatures near the glass transition temperature (Tg ), the photoelastic behavior was manifested by a
small increase in birefringence with a significant increase in true stress. At temperatures above Tg , PEUs with a shorter diol chain length exhibited a liquid-liquid
(Tll ) transition at about 1.06 Tg (K), above which the material transforms from a heterogeneous liquid of fixed-structure to a true liquid state. The
initial photoelastic behavior disappears with increasing temperature, as the initial slope of the stress optical curves becomes temperature independent. Fourier
transform infrared spectra of PEUs revealed that the average strength of hydrogen bonding diminishes with increasing temperature. For PEUs with the longest
diol chain length, the area associated with N-H stretching region exhibits a linear temperature dependence. The presence of hydrogen bonding enhances the
stiff segmental correlations between adjacent chains in the PEU structure. As a result, the photoelastic constant decreases with increasing hydrogen bonding
strength.
1 This work was supported by the Ohio Department of Developments Innovation Platform Program and The National Science Foundation.
11:39AM F11.00003 High Deformability, Particle Size Distribution and Hydration of Phyto-
glycogen Nanoparticles , BENJAMIN BAYLIS, JOHN DUTCHER, University of Guelph We have used atomic force microscopy to resolve
a large discrepancy between the size of monodisperse phytoglycogen nanoparticles measured using small angle neutron scattering (SANS) and dynamic light
scattering (DLS), and to calculate the effect of hydration on the nanoparticle size. The AFM measurements are challenging because of the stickiness and
deformability of the soft nanoparticles. By significantly reducing the interaction between the AFM tip and the sticky nanoparticles, we were able to obtain
high quality images in both air and water. We found that the adsorbed particles are highly deformed, forming pancake-like objects on hydrophilic mica surfaces.
By measuring the distribution of isolated particle volumes in air, we calculated the average effective spherical diameter of the particles. Comparing nanoparticle
aggregates in both air and water allowed the determination of the hydration of an individual nanoparticle. Our results are in excellent agreement with the
diameter determined using SANS, providing insight into the unusual diffusion dynamics that is measured in DLS. These measurements illustrate the distinct
advantages of AFM over other imaging techniques for visualizing nanoscopic soft objects in a liquid environment.
11:51AM F11.00004 Self-Assembly and Responsiveness of Polypeptide-Based Star and Tri-

block Copolymers1 , DANIEL SAVIN, University of Florida This study involves the bottom-up design and tunability of responsive, peptide-based
block polymers. The self-assembly of amphiphilic block polymers is dictated primarily by the balance between the hydrophobic core volume and the hydrophilic
corona. In these studies, amphiphilic triblock and star copolymers containing poly(lysine) (PK), poly(leucine) (PL) and poly(glutamic acid) (PE) were syn-
thesized and their solution properties studied using dynamic light scattering, circular dichroism spectroscopy and transmission electron microscopy. The peptide
block in these structures can serve to introduce pH responsiveness (in the case of PK and PE), or can facilitate the formation of elongated or kinetically-trapped
structures (in the case of PL.) This talk will present some recent studies in solution morphology transitions that occur in these materials under varying solution
conditions. As the topological complexity of the polymers increases from diblock to linear triblock or star polymers, the solution morphology and response
becomes much more complex. We present a systematic series of structures, with increasing complexity, that have applications as passive and active delivery
vehicles, hydrogels, and responsive viscosity modifiers.
1 NSF CHE-1539347
12:27PM F11.00005 Structure of Hydrophobically Modified Phytoglycogen Nanoparticles , JOHN
ATKINSON, University of Guelph, JONATHAN NICKELS, Oak Ridge National Laboratory, JOHN DUTCHER, University of Guelph, JOHN KATSARAS, Oak
Ridge National Laboratory Phytoglycogen is a highly branched, polysaccharide nanoparticle produced by some varieties of plants including sweet corn. These
particles are attractive candidates for cosmetic, industrial and biomedical applications. Many of these applications result from phytoglycogens unique interaction
with water: (1) high solubility; (2) low viscosity and high stability in aqueous dispersions; and (3) a remarkable capacity to sequester and retain water. Neutron
scattering measurements of native phytoglycogen revealed that the particles have uniform size, uniform radial particle density, and a high level of hydration.
Hydrophobically modifying the outer surface of the hydrophilic nanoparticles opens up new applications in food and biomedicine, such as solubilizing and
stabilizing bioactive compounds. One such modification is octenyl succinate anhydride (OSA), where the hydrophobicity can be tuned by adjusting the degree
of substitution. I will present the results of small angle neutron scattering (SANS) measurements of aqueous dispersions of OSA-modified phytoglycogen with
two different degrees of modification. Contrast series SANS measurements have yielded information about the radial density profile, providing insight into the
nature of the chemical modification of the particles.
12:39PM F11.00006 Rheology of Aqueous Dispersions of Phytoglycogen Nanoparticles , HURMIZ

SHAMANA, JOHN DUTCHER, Univ of Guelph Phytoglycogen is a natural, highly branched polysaccharide nanoparticle extracted and purified from sweet
corn. The nanoparticles possess many unusual properties that suggest a broad range of applications in cosmetics, food and nutrition, and biomedicine. These
applications stem from a strong interaction between the nanoparticles and water, which has motivated our studies of aqueous phytoglycogen dispersions. We
have measured the rheology of the dispersions as a function of phytoglycogen concentration C. Unlike other polysaccharides such as starch, we find that the
zero-shear viscosity of phytoglycogen dispersions remains very low over an extended range of C, increasing significantly only for C >20% w/w. These results
imply that the particles do not interact significantly until they are forced into contact at very high concentrations. This is consistent with our small angle
neutron scattering measurements that show that the particle spacing becomes equal to the particle diameter for C 25 % w/w [1]. [1] J.D. Nickels, J. Atkinson,
E. Papp-Szabo, C. Stanley, S.O. Diallo, S. Perticaroli, B. Baylis, P. Mahon, G. Ehlers, J. Katsaras and J.R. Dutcher. Biomacromolecules 17, 735-743 (2016).
12:51PM F11.00007 Equilibrium swelling, interstitial forces and water structuring in phyto-
glycogen nanoparticle films , MICHAEL GROSSUTTI, ERIC BERGMANN, JOHN DUTCHER, Univ of Guelph Phytoglycogen is a natural,
highly branched polymer of glucose that forms dendrimeric nanoparticles. This special structure leads to a strong interaction with water that produces exceptional
properties such high water retention, low viscosity and high stability of aqueous dispersions. We have used ellipsometry at controlled relative humidity (RH)
to measure the equilibrium swelling of ultrathin films of phytoglycogen, which directly probes the interstitial forces acting within the films. Comparison of the
swelling behaviour of films of highly branched phytoglycogen to that of linear and slightly branched polysaccharides in both the high and low disjoining pressure
regimes shows that chain architecture plays an important role in determining the short-range repulsion of the chains at low RH and the hydration forces at high
RH. By combining ellipsometry with infrared spectroscopy, we find a correlation between the structural rearrangement of the hydrogen-bonding network of the
tightly bound hydration water and the inter-chain separation in the highly branched phytoglycogen nanoparticles.
1:03PM F11.00008 Tunable mechanical properties of green solid films based on deoxyribonu-
cleic acids , HISAO MATSUNO, YUMA MORIMITSU, Kyushu Univ, NOBORU OHTA, HIROSHI SEKIGUCHI, Japan Synchrotron Radiation Research
Institute , ATSUSHI TAKAHARA, KEIJI TANAKA, Kyushu Univ Promoting green innovation to establish a worldwide low-carbon society is an urgent
priority. We here show that solid films made from deoxyribonucleic acid (DNA) can be used as a structural material. The great advantage of DNA films over the
ones made from synthetic polymers is that the mechanical properties are controllable, from glassy to rubbery, via semicrystalline by simply regulating the water
content in the film. Why such unique mechanical properties can be manifested by the DNA films is determined from structural analyses using Fourier-transform
infrared spectroscopy and wide-angle X-ray diffraction measurements. With increasing water content, the conformation of DNA was changed from A-form in an
amorphous state to B-form in a partially packed one. DNA in the B-form became densely packed as the film was stretched. Also, DNAs were intermolecularly
cross-linked using 2,5-hexanedione based on reductive amination induced by 2-picoline borane in aqueous phase. Cross-linking points were directly observed by
atomic force microscopy. The tensile properties of cross-linked films were much better than those of non-cross-linked DNA films.
1:15PM F11.00009 Versatile Assemblies of Zwitterionic Giant Surfactants Toward Two-

dimensional Nano-disks. , STEPHEN CHENG, ZHIWEI LIN, JIAN SUN, WEI ZHANG, The University of Akron, CHENG RESEARCH
GROUP TEAM Two-dimensional (2D) structures and materials have sparked considerable interests because of their unique dimension-dependent optical,
mechanical and electric properties. Despite the recent significant advances in bottom-up nanoscale fabrication approaches, the preparation of 2D circular shape
nanostructures (nano-disks) has remained a grand challenge. In this work, a specific non-crystallization approach is developed to prepare 2D nano-disks by
the self-assembly of zwitterionic giant surfactants composed of positively and negatively charged fullerene-based heads tethered by a hydrophobic polystyrene
(PS) tail. Deriving from the separation of assembled 3D cylindrical colloids with internal disk stacked structures, the 2D nano-disks with uniform diameter
and controllable thicknesses are achieved. The 2D nano-disks and their 3D cylindrical stacking colloids can be controlled by varying pH value in the solution.
These hierarchically assembled structures resemble 2D nano-disk thylakoids and their 3D stacking structures of grana within the chloroplasts of plant cells in
nature.
1:27PM F11.00010 Bioinspired Nanocellulose Based Hybrid Materials With Novel Interfacial
Properties , SINAN KETEN, Northwestern University This talk will overview a simulation-based approach to enhancing the mechanical properties of
nanocomposites by utilizing cellulose the most abundant and renewable structural biopolymer found on our planet. Cellulose nanocrystals (CNCs) exhibit
outstanding mechanical properties exceeding that of Kevlar, serving as reinforcing domains in natures toughest hierarchical nanocomposites such as wood. Yet,
weak interfaces at the surfaces of CNCs have so far made it impossible to scale these inherent properties to macroscopic systems. In this work, I will discuss
how surface functionalization of CNCs influences their properties in their self-assembled films and nanocomposites with engineered polymer matrices (Xin et
al. Nano Letters, 2015, Fox et al. Applied Materials and Interfaces, 2016). Specifically, the role of ion exchange based surface modifications and polymer
conjugation will be discussed, where atomistic and coarse-grained simulations will reveal new insights into how superior mechanical properties can potentially
be attained by hybrid constructs.
1:39PM F11.00011 Rapid Configurational Fluctuations in a Model of Methylcellulose , XIAOLAN

LI, KEVIN DORFMAN, University of Minnesota - Twin Cities Methylcellulose is a thermoresponsive polymer that undergoes a phase transition at elevated
temperature, forming fibrils of a uniform diameter. However, the gelation mechanism is still unclear, in particular at higher polymer concentrations. We have
investigated a coarse-grained model for methylcellulose, proposed by Larson and coworkers, that produces collapsed toroids in dilute solution with a radius close
to that in experiments. Using Brownian Dynamics simulations, we demonstrate that this models dihedral potential generates flipping events, which helps the
chain to avoid kinetic traps by undergoing a sudden transition between a coiled and a collapsed state. If the dihedral potential is removed, the chains cannot
escape from their collapsed configuration, whereas at high dihedral potentials, the chains cannot stabilize the collapsed state. We will present quantitative
results on the effect of the dihedral potential on both chain statistics and dynamic behavior, and discuss the implication of our results on the spontaneous
formation of high-aspect ratio fibrils in experiments.
1:51PM F11.00012 Effect of cellulose nanocrystals on crystallization kinetics of polycapro-
lactone , KALMAN MIGLER, DEBJANI ROY, ANTHONY KOTULA, BHARATH NATARAJAN, JEFFREY GILMAN, NIST, DOUGLAS FOX, American
University The development of biocompatible polymer composites that enhance mechanical properties while maintaining thermoplastic processability is a
longstanding goal in sustainable materials. Here we compatibilize a crystallizable polymer and a nano-fiber via surface modification and study the properties
and crystallization kinetics of the resulting composite. First we demonstrate that polycaprolactone (PCL) and cellulose nanocrystals (CNCs) can be well-
compatibilized by replacing the Na+ of sulfated cellulose nanocrystals (Na-CNCs) with tertiary butyl ammonium cations and then melt mixing via twin-screw
extrusion. Transmission electron microscope and high temperature melt rheology show that the modified CNCs were dispersed in the polymer matrix. We
find the crystallization kinetics are substantially affected by the CNC as indicated by the simultaneous measures of modulus and conformational states; higher
loadings of CNCs accelerated the kinetics. We further correlate the crystallization kinetics, mechanical properties and stability.
2:03PM F11.00013 Self-Renewing Microns-Thick Biopolymer Brush Made of Hyaluronan un-

der Active Synthesis , W. WEI, Georgia Institute of Technology, J. WASHBURN, P. WEIGEL, Oklahoma University Medicine, J.E. CURTIS,
Georgia Institute of Technology Hyaluronan (HA) is a large anionic polysaccharide distributed throughout many vertebrate tissues. We introduce a technol-
ogy to produce dynamic HA polymer brush interfaces. The strategy relies on the enzyme hyaluronan synthase (HA synthase), which synthesizes and extrudes
HA polymers up to 20 microns in length. We show that interfaces decorated by HA synthase-rich membrane fragments robustly produce polymer brushes of
predictable heights and concentration profiles. The brush thickness can be tuned by the duration of growth or the enzyme density in the membranes. The
system is self-renewing in that old polymers desorb and new polymers are produced. The brush can also be replenished after enzymatic removal multiple times.
The large extent of the polymer interface allows for characterization of the brush architecture and for studying dynamic processes inside the brush using optical
microscopy. At low ionic strengths (1 mM), we measure one of the largest polymer brushes yet reported, an average of 7.8 microns thick. For applications that
require a stable brush interface, we have covalently reinforced the HA to the surfaces, and demonstrated that the brush is stable for at least two months. This
self-renewing, dynamic biopolymer brush has great potential as a new biomaterial for implants, antifouling, tissue engineering and drug delivery.

Session F12 GPC GSNP: Natural Pattern Formation and Earths Climate System 271 - Mary Silber,
University of Chicago
11:15AM F12.00001 The Volume of Earths Lakes1 , B. B. CAEL, Massachusetts Institute of Technology How much
water do lakes on Earth hold? Global lake volume estimates are scarce, highly variable, and poorly documented. We develop a mechanistic null model for
estimating global lake mean depth and volume based on a statistical topographic approach to Earths surface. The volume-area scaling prediction is accurate
and consistent within and across lake datasets spanning diverse regions. We applied these relationships to a global lake area census to estimate global lake
volume and depth. The volume of Earths lakes is 199,000 km3 (95% confidence interval 196,000-202,000 km3 ). This volume is in the range of historical
estimates (166,000-280,000 km3 ), but the overall mean depth of 41.8 m (95% CI 41.2-42.4 m) is significantly lower than previous estimates (62 - 151 m).
These results highlight and constrain the relative scarcity of lake waters in the hydrosphere and have implications for the role of lakes in global biogeochemical
cycles. We also evaluate the size (area) distribution of lakes on Earth compared to expectations from percolation theory.
1 This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. 2388357
11:51AM F12.00002 Arctic sea ice melt pond fractal dimension - explained , PREDRAG POPOVIC, The
University of Chicago As Arctic sea ice starts to melt in the summer, pools of melt water quickly form on its surface, significantly changing its albedo, and
impacting its subsequent evolution. These melt ponds often form complex geometric shapes. One characteristic of their shape, the fractal dimension of the
pond boundaries, D, when plotted as a function of pond size, has been shown to transition between the two fundamental limits of D = 1 and D = 2 at some
critical pond size. Here, we provide an explanation for this behavior. First, using aerial photographs, we show how this fractal transition curve changes with
time, and show that there is a qualitative difference in the pond shape as ice transitions from impermeable to permeable. Namely, while ice is impermeable,
maximum fractal dimension is less than 2, whereas after it becomes permeable, maximum fractal dimension becomes very close to 2. We then show how the
fractal dimension of a collection of overlapping circles placed randomly on a plane also transitions from D = 1 to D = 2 at a size equal to the average size of a
single circle. We, therefore, conclude that this transition is a simple geometric consequence of regular shapes connecting. The one physical parameter that can
be extracted from the fractal transition curve is the length scale at which transition occurs. We provide a possible explanation for this length scale by noting
that the flexural wavelength of the ice poses a fundamental limit on the size of melt ponds on permeable ice. If this is true, melt ponds could be used as a
proxy for ice thickness.
12:27PM F12.00003 Spatial distirbution of Antarctic mass flux due to iceberg transport , DARIN
COMEAU, ELIZABETH HUNKE, ADRIAN TURNER, Los Alamos National Laboratory Under a changing climate that sees amplified warming in the polar
regions, the stability of the West Antarctic ice sheet and its impact on sea level rise is of great importance. Icebergs are at the interface of the land-ice, ocean,
and sea ice systems, and represent approximately half of the mass flux from the Antarctic ice sheet to the ocean. Calved icebergs transport freshwater away
from the coast and exchange heat with the ocean, thereby affecting stratification and circulation, with subsequent indirect thermodynamic effects to the sea
ice system. Icebergs also dynamically interact with surrounding sea ice pack, as well as serving as nutrient sources for biogeochemical activity. The spatial
pattern of these fluxes transported from the continent to the ocean is generally poorly represented in current global climate models. We are implementing an
iceberg model into the new Accelerated Climate Model for Energy (ACME) within the MPAS-Seaice model, which uses a variable resolution, unstructured grid
framework. This capability will allow for full coupling with the land ice model to inform calving fluxes, and the ocean model for freshwater and heat exchange,
giving a complete representation of the iceberg lifecycle and increasing the fidelity of ACME southern cryosphere simulations.
12:39PM F12.00004 Statistical Mechanics and the Climatology of the Arctic Sea Ice Thick-
ness Distribution1 , JOHN WETTLAUFER, SRIKANTH TOPPALADODDI, Yale University We study the seasonal changes in the thickness
distribution of Arctic sea ice, g(h), under climate forcing. Our analytical and numerical approach is based on a Fokker-Planck equation for g(h), in which
the thermodynamic growth growth rates are determined using observed climatology. In particular, the Fokker-Planck equation is coupled to an observationally
consistent thermodynamic model. We find that due to the combined effects of thermodynamics and mechanics, g(h) spreads during winter and contracts during
summer. This behavior is in agreement with recent satellite observations from CryoSat-2. Because g(h) is a probability density function, we quantify all of the
key moments (e.g., mean thickness, fraction of thin/thick ice, mean albedo, relaxation time scales) as greenhouse-gas radiative forcing, F0 , increases. The
mean ice thickness decays exponentially with F0 , but much slower than do solely thermodynamic models. This exhibits the crucial role that ice mechanics
plays in maintaining the ice cover, by redistributing thin ice to thick icefar more rapidly than can thermal growth alone.
1 NASA Grant NNH13ZDA001N-CRYO and Swedish Research Council grant no. 638-2013-9243
12:51PM F12.00005 Patterned surfaces pattern convection1 , SRIKANTH TOPPALADODDI, Yale University, JOHN
WETTLAUFER, Yale University and Nordic Institute for Theoretical Physics Turbulent convection over rough surfaces is ubiquitous in many engineering,
geophysical and astrophysical settings. However, the effects of a rough surface on the turbulent transport of mass, momentum and heat are not well understood.
To this end, we use highly resolved numerical simulations
to study
turbulent Rayleigh-Benard convection in a cell with sinusoidally rough upper and lower
surfaces in two dimensions for P r = 1 and Ra = 4 106 , 3 109 . By varying the wavelength at a fixed amplitude, we find an optimal wavelength opt for

which the Nusselt-Rayleigh scaling relation is N u 1 Ra0.483 maximizing the heat flux. This is consistent with the upper bound of Goluskin and Doering
(J. Fluid Mech. 804, 2016) who prove that N u can grow no faster than O(Ra1/2 ) as Ra , and thus the concept that roughness facilitates the attainment
of the so-called ultimate regime. When opt and opt , the planar case is recovered. The enhancement in the heat transport is shown to be due the
increased production of plumes at the rough walls, thus manipulating the interaction between the boundary layers and the core flow.
1 NASA Earth and Space Science Fellowship
1:03PM F12.00006 Stochastic Wave Breaking Dynamics1 , JUAN RESTREPO, Oregon State Univ, JORGE RAMIREZ,
Universidad Nacional de Colombia, Sede Medellin Wave breaking dynamics in the Lagrangian frame, using numerically-generated data as well as laboratory
data, is described and analyzed. Models that combine deterministic macroscale dynamics and stochastic microscale process are proposed. The dependency of
irreversible processes on the frequency and the amplitude of the waves is revealed. The long term goal of this research enterprise is to produce a model for
dissipation of wave and current energy at large spatio-temporal scales, due to the microscale breaking and whitecapping of waves.
1 This work is funded by a grant from NSF/OCE-1434198
1:15PM F12.00007 Are Geophysical Jets Protected Topologically? , BRAD MARSTON, Brown University,
ANTOINE VENAILLE, ENS Lyon Atmospheric and oceanic jets can be surprisingly robust to perturbations. Do dynamics alone account for this stability,
or are there deeper principles at work? A clue may be provided by classical systems with topologically protected chiral modes. These optical, acoustic, and
mechanical systems realize physics that was first discovered in the context of condensed matter such as the quantum Hall effect and topological insulators.
They share the common feature that low-energy waves propagate in only one direction with no backscattering. We address the question of whether or not such
topological protection of chiral modes can be found at geophysical or even astrophysical scales by studying idealized models of geophysical jets.
1:27PM F12.00008 The Madden-Julian Oscillation of the Earths Atmosphere1 , DAVID RAYMOND,
ZELJKA FUCHS, New Mexico Tech The Madden-Julian oscillation (MJO) is the largest propagating weather disturbance on the earth, circling the Tropics
to the east with a period of 30-60 days. It is intimately coupled to atmospheric convection, is the most widespread weather maker in the tropics, and has
significant influence on mid-latitude weather. It is also known to trigger El Nino events. Because of the uncertainty in the treatment of convection in global
models, its representation in such models is poor. Discovered only in 1971, there is still debate over the fundamental mechanism of the MJO. A pair of papers
in 1987 proposed that the energy source for the MJO was surface heat fluxes from warm ocean waters. The existence of mean equatorial surface winds toward
the west biases these fluxes in favor of eastward-moving disturbances. These models were abandoned because they did not reproduce the global scale of the
MJO and for various other reasons. However, advances in our understanding of how convection interacts with tropical weather disturbances has led to linear
instability models that predict the greatest MJO intensification rates to occur at global scales, suggesting that the abandonment of the biased surface flux
hypothesis was premature. I shall outline our recent work on the subject.
1 Work funded by the National Science Foundation.
1:39PM F12.00009 Topographic influences on vegetation patterns in semi-arid regions , PUNIT

GANDHI, Mathematical Biosciences Institute, Ohio State University, KARNA GOWDA, Northwestern University, SARAH IAMS, Harvard University, LUCIEN
WERNER, None, MARY SILBER, University of Chicago Regular spatial patterns in vegetation growth appear at a community scale in semi-arid ecosystems
across the globe. Such patterns have been attributed to various kinds of positive feedback between the individual plants and water availability. Incorporating
topographic information into modeling efforts has the potential to improve our understanding of the role that water transport plays in the formation and dynamics
of the vegetation patterns.
1:51PM F12.00010 Identifying Meteorological Controls on Open and Closed Mesoscale Cellular
Convection as Associated with Marine Cold Air Outbreaks1 , ISABEL MCCOY, ROBERT WOOD, University of
Washington Atmospheric Sciences, JENNIFER FLETCHER, University of Leeds Institute for Climate and Atmospheric Science Marine low clouds are key
influencers of the climate and contribute significantly to uncertainty in model climate sensitivity due to their small scale and complex processes. Many low
clouds occur in large-scale cellular patterns, known as open and closed mesoscale cellular convection (MCC), which have significantly different radiative and
microphysical properties. Investigating MCC development and meteorological controls will improve our understanding of their impacts on the climate. We
conducted an examination of time-varying meteorological conditions associated with satellite-determined open and closed MCC. The spatial and temporal
patterns of MCC clouds were compared with key meteorological control variables calculated from ERA-Interim Reanalysis to highlight dependencies and major
differences. This illustrated the influence of environmental stability and surface forcing as well as the role of marine cold air outbreaks (MCAO, the movement
of cold air from polar-regions across warmer waters) in MCC cloud formation. Such outbreaks are important to open MCC development and may also influence
the transition from open to closed MCC. Our results may lead to improvements in the parameterization of cloudiness and advance the simulation of marine low
clouds.
1 National Science Foundation Graduate Research Fellowship Grant (DGE-1256082)

Session F13 DAMOP: Non-Equilibrium Physics with Ultracold Atoms III 272 - Ehud Altman, University
of California, Berkekely
11:15AM F13.00001 Observation of a dynamical phase transition in the non-equilibrium dy-
namics of ultracold quantum gases in driven optical lattices , CHRISTOF WEITENBERG, University of Hamburg
Ultracold atoms are a versatile system to emulate solid-state physics including the fascinating phenomena of gauge fields and topological band structures. By
circular driving of a hexagonal optical lattice, we engineer the Berry curvature of the Bloch bands and realize a Haldane-like model. We have developed a
full momentum-resolved state tomography of the Bloch states, which allows measuring the distribution of Berry curvature and obtaining the Chern number
[1]. Furthermore, we study the time-evolution of the many-body wavefunction after a sudden quench of the lattice parameters and observe the appearance,
movement, and annihilation of dynamical vortices in reciprocal space. We identify them as the Fisher zeros in the Loschmidt amplitude and define them as a
dynamical equivalent of an order parameter, which suddenly changes its value at critical evolution times [2]. Our measurements constitute the first observation
of a so-called dynamical phase transition and address the intriguing question of the relation between this phenomenon and the equilibrium phase transition in
the system. [1] Flaeschner et al., Science 352, 1091 (2016). [2] Flaeschner et al., arXiv:1608.05616 (2016).
11:51AM F13.00002 Observation of discrete time-crystalline order in a disordered dipolar

many-body system , SOONWON CHOI, JOONHEE CHOI, RENATE LANDIG, GEORG KUCSKO, HENGYUN ZHOU, Harvard University, JUNICHI
ISOYA, University of Tsukuba, FEDOR JELEZKO, Ulm University, SHINOBU ONODA, Takasaki Advanced Radiation Research Institute, HITOSHI SUMIYA,
Sumitomo Electric Industries Ltd., VEDIKA KHEMANI, Harvard University, CURT VON KEYSERLINGK, Princeton University, NORMAN YAO, University
of California Berkeley, EUGENE DEMLER, MIKHAIL LUKIN, Harvard University The interplay of periodic driving, disorder, and strong interactions has
recently been predicted to result in exotic time-crystalline phases, which spontaneously break the discrete time-translation symmetry of the underlying drive.
Here, we report the experimental observation of such discrete time-crystalline order in a driven, disordered ensemble of 106 dipolar spin impurities in diamond
at room-temperature [1]. We observe long-lived temporal correlations at integer multiples of the fundamental driving period, experimentally identify the phase
boundary and find that the temporal order is protected by strong interactions; this order is remarkably stable against perturbations, even in the presence of slow
thermalization [2]. We provide a theoretical description of approximate Floquet eigenstates of the system based on product state ansatz and predict the phase
boundary, which is in qualitative agreement with our observations. [1] S. Choi et al, arXiv:1610.08057 [2] G. Kucsko et al, arXiv:1609.08216
12:03PM F13.00003 Long-Range Pre-Thermal Time Crystals , FRANCISCO MACHADO, University of California
- Berkeley, DOMINIC V. ELSE, University of California - Santa Barbara, CHETAN NAYAK, Station Q - Microsoft Research, University of California - Santa
Barbara, NORMAN YAO, University of California - Berkeley Driven quantum systems have recently enabled the realization of a discrete time crystal an
intrinsically out-of-equilibrium phase of matter that spontaneously breaks time translation symmetry. One strategy to prevent the drive-induced, runaway heating
of the time crystal phase is the presence of strong disorder leading to many-body localization. A simpler disorder-less approach is to work in the pre-thermal
regime where time crystalline order can persist to long times, before ultimately being destroyed by thermalization. In this talk, we will consider the interplay
between long-range interactions, dimensionality, and pre-thermal time-translation symmetry breaking. As an example, we will consider the phase diagram of a
1D long-range pre-thermal time crystal.
12:15PM F13.00004 Quasi-adiabatic dynamics and state preparation in Floquet many-body

systems1 , WEN WEI HO, DMITRY ABANIN, University of Geneva Periodic driving provides a powerful experimental tool to engineer isolated, synthetic
quantum systems. However, the lack of energy conservation and heating effects means that non-trivial many-body states in periodically driven (Floquet) systems
are only metastable. Therefore it is necessary to find strategies for preparing long-lived many-body states in Floquet systems. We develop a theoretical framework
for describing the dynamical preparation of states in such systems by a slow ramp of the drive. We find that dynamics is well approximated by the initial state
(s) C
evolving under a slowly varying effective Hamiltonian Heff (t), provided the ramp speed s t1 e J , the inverse of the characteristic heating time-scale
in the Floquet system. Thus, the system effectively undergoes a slow quench from H0 to the effective Hamiltonian of the unramped Floquet system. We also
consider the passage of the slow quench through a quantum critical point, and obtain an optimal ramp speed s by minimizing the energy absorbed due to
both the drive and the ramp. Our results bridge the gap between the numerous proposals to obtain interesting systems via Floquet engineering, and the actual
preparation of such systems in their effective ground states.
1 This research was supported by Swiss National Science Foundation, and in part by the National Science Foundation under Grant No. NSF PHY11-25915.
12:27PM F13.00005 Numerically Shaking Bosonic Condensates: Successes and Breakdowns

of Floquet-Band Engineering , BRANDON ANDERSON, LOGAN CLARK, James Franck Institute and University of Chicago, JENNIFER
CRAWFORD, University of Florida, ANDREAS GLATZ, IGOR ARONSON, Argonne National Laboratory, PETER SCHERPELZ, University of Chicago, CHENG
CHIN, KATHYRN LEVIN, James Franck Institute and University of Chicago Here we numerically study homogeneous Bose condensates subjected to a
periodically driven lattice, as was performed in recent experiments [1,2]. Making no assumptions about Floquet bandstructure, we show where and when
lattice shaking leads to the domain formation anticipated by the Floquet picture. This occurs abruptly at a critical shaking amplitude and is consistent with a
(dynamical) quantum critical phase transition. In the weak interaction limit, for fast and slow ramp rates, we find that the transition is second order and we
present clear evidence for Kibble-Zurek scaling. Detailed comparison with recent experiments shows very good agreement [1,2]. [1] C. V. Parker, L.-C. Ha, C.
Chin Nat. Phys. 9, 769-774 (2013) [2] L. W. Clark, L. Feng, C. Chin, Science 354, 6312 (2016)
12:39PM F13.00006 Floquet prethermalization and regimes of heating in a periodically driven,

interacting quantum system1 , SIMON WEIDINGER, MICHAEL KNAP, Technical University of Munich We study the regimes of heating
in the periodically driven O(N )-model, which represents a generic model for interacting quantum many-body systems. By computing the absorbed energy with
a non-equilibrium Keldysh Greens function approach, we establish three dynamical regimes: at short times a single-particle dominated regime, at intermediate
times a stable Floquet prethermal regime in which the system ceases to absorb, and at parametrically late times a thermalizing regime. Our simulations suggest
that in the thermalizing regime the absorbed energy grows algebraically in time with an the exponent that approaches the universal value of 1/2, and is thus
significantly slower than linear Joule heating. Our results demonstrate the parametric stability of prethermal states in a generic many-body system driven at
frequencies that are comparable to its microscopic scales. This paves the way for realizing exotic quantum phases, such as time crystals or interacting topological
phases, in the prethermal regime of interacting Floquet systems.
1 Weacknowledge support from the Technical University of Munich - Institute for Advanced Study, funded by the German Excellence Initiative and the
European Union FP7 under grant agreement 291763, and from the DFG grant No. KN 1254/1-1.
12:51PM F13.00007 Keldysh approach to periodically driven systems with fermionic bath:
non-equilibrium steady state, proximity effect, and interaction instabilities , DONG E. LIU, Station Q,
Microsoft Research, ALEX LEVCHENKO, University of Wisconsin-Madison, ROMAN M. LUTCHYN, Station Q, Microsoft Research We study properties of
a periodically driven system coupled to a thermal bath. As a nontrivial example, we consider periodically driven metallic system coupled to a superconducting
bath. The effect of the superconductor on the driven system is two-fold: it (a) modifies density of states in the metal via the proximity effect and (b) acts as a
thermal bath for light-excited quasi-particles. Using Keldysh formalism, we calculate, nonpertubatively in the system-bath coupling, the steady-state properties
of the system and obtain non-equilibrium distribution function. The latter allows one to calculate observable quantities which can be spectroscopically measured
in tunneling experiments. A more interesting question is: Can interactions generate instabilities (e.g. BCS, Stoners, charge density-wave, et al.) for dissipative
Floquet systems. If the driving potential do not change the structure in momentum space, we then developed an RG processes, where we can integrate out
the excitations in the momentum space but still keep the structures in the frequency space invariant. Based on this approach, we study BCS instability and
transition temperature for 2D dissipative periodically driven systems with interaction.
1:03PM F13.00008 Semi-classical approach to transitionless quantum driving: Explicitness

and Locality , BENJAMIN LOEWE, RAFAEL HIPOLITO, PAUL M. GOLDBART, Georgia Institute of Technology Berry has shown [1] that, via
a reverse engineering strategy, non-adiabatic transitions in time-dependent quantum systems can be stifled through the introduction of a specific auxiliary
hamiltonian. This hamiltonian comes, however, expressed as a formal sum of outer products of the original instantaneous eigenstates and their time-derivatives.
Generically, how to create such an operator in the laboratory is thus not evident. Furthermore, the operator may be non- local. By following a semi-classical
approach, we obtain a recipe that yields the auxiliary hamiltonian explicitly in terms of the fundamental operators of the system (e.g., position and momentum).
By using this formalism, we are able to ascertain criteria for the locality of the auxiliary hamiltonian, and also to determine its exact form in certain special
cases. [1] Berry, M. V. Transitionless quantum driving. J. Phys. A 42, 365303 (2009)
1:15PM F13.00009 Partial breakdown of quantum thermalization in a Hubbard-like model ,

JAMES R. GARRISON, Joint Quantum Institute (NIST/UMD), RYAN V. MISHMASH, California Institute of Technology, MATTHEW P. A. FISHER, University
of California, Santa Barbara We study the possible breakdown of quantum thermalization in a model of itinerant electrons on a one-dimensional chain without
disorder, with both spin and charge degrees of freedom. The eigenstates of this model exhibit peculiar properties in the entanglement entropy, the apparent
scaling of which is modified from a volume law to an area law after performing a partial, site-wise measurement on the system. These properties and others
suggest that this model realizes a new, non-thermal phase of matter, known as a quantum disentangled liquid (QDL). The putative existence of this phase has
striking implications for the foundations of quantum statistical mechanics.
1:27PM F13.00010 Effective adiabatic guiding of quantum systems: Continuous tracking vs.
stroboscopic hopping , RAFAEL HIPOLITO, PAUL GOLDBART, Georgia Institute of Technology Time-dependent Hamiltonians generally
induce transitions between their corresponding instantaneous eigenstates. In cases where parameters in the Hamiltonian change slowly enough (compared with
intrinsic dynamical timescales), the adiabatic theorem tells us that transitions are strongly suppressed. When parameters change more quickly, Berry has shown
that the addition of a specific term H1 to the Hamiltonian suppresses transitions completely, thus recovering transitionless driving. We discuss a convenient
reformulation of Berrys approach in which H1 is given in terms of an integral formula involving only operator quantities, including the nonabelian extension
required for degenerate systems. We show that the integral formula is well suited to many-body problems and approximation schemes. Finally, we address a
complementary issue: how to hop to an instantaneous eigenstate without necessarily tracking it. To do this, we construct a variational approach to seeking
paths in parameter space that optimize the overlap between the time-evolved state and a given instantaneous eigenstate. This approach has the advantage that
one can limit the types of operators appearing in the Hamiltonian which is useful when limiting the search to local or readily applicable operators.
1:39PM F13.00011 Non-equilibrium bosonic transport through local manipulations in closed

and open quantum systems , CHEN-YEN LAI, CHIH-CHUN CHIEN, Univ of California - Merced In cold atom systems, driving neutral atom
through the system by using particle reservoir can be a challenging task. Here, we address an issue on tuning local potentials dynamically as controllable particle
source and sink. In equilibrium, a deep potential can collect many bosons locally as a faithful sink, which indicates the usefulness in adiabatic limit. However,
the sudden quenched of local potential shows low efficiency of attracting bosons into it, and this lack of efficiency is a consequence of the energy conservation
in the isolated systems. Under different interactions and quenched potential depth, an averse response is observed where a deeper quenched potential results
in less bosons in the sink. By considering additional reservoir, the system-environment couplings extend the theoretical description to open quantum systems.
Several system-environment couplings are discussed, and we found a Lindblad operator corresponding to local cooling processes which can significantly improve
the effectiveness of the dynamical emerged sink. (arXiv:1609.00468 to be appeared in Sci. Rep.)
1:51PM F13.00012 Thermalization of Periodically Driven Interacting systems at Finite Size ,

PARAJ TITUM, Joint Quantum Institute, NIST/University of Maryland, College Park, Maryland 20742, USA, KARTHIK SEETHARAM, GIL REFAEL, Institute
for Quantum Information and Matter, Caltech, Pasadena, California 91125, USA Conventional wisdom suggests that the fate of closed interacting driven
(Floquet) systems is quite bleak - a featureless maximal entropy state characterized by an infinite temperature. Efforts to thwart this uninteresting fixed point
include adding sufficient disorder to possibly realize a Floquet many-body localized phase or more recently, for clean systems, work in a narrow region of drive
frequencies that leads to glassy non-thermal behavior at long time. Here we show that in clean systems, specifically due to finite size, the Floquet eigenstates
can exhibit non-thermal behavior. We consider a 1d system of spinless fermions with nearest neighbor interacations where the interaction term is driven.
Interestingly, even with no static component of the interaction (only static hopping), the quasienergy spectrum contains gaps and a significant fraction of the
Floquet eigenstates, at all quasienergies, have non-thermal average doublon correlations. We show how this behavior scales with system size.
2:03PM F13.00013 Operator entanglement entropy of the time evolution operator in chaotic
systems , TIANCI ZHOU, DAVID LUITZ, University of Illinois at Urbana-Champaign We study the growth of the operator entanglement entropy (EE)
of the time evolution operator in chaotic, many-body localized and Floquet systems. In the random field Heisenberg model we find a universal power law
growth of the operator EE at weak disorder, a logarithmic growth at strong disorder, and extensive saturation values in both cases. In a Floquet spin model,
the saturation value after an initial linear growth is identical to the value of a random unitary operator (the Page value). We then map the operator EE to a
global quench problem evolved with a similar parent-Hamiltonian in an enlarged Hilbert space with the same chaotic, MBL and Floquet properties. The scaling
and saturation properties reflect the spreading of the state EE of the corresponding time evolution. We conclude that the EE of the evolution operator should
characterize the propagation of information in these systems.

Session F14 GSNP GSOFT: Jamming of Particulate Matter II 273 - Mark Shattuck, CCNY
11:15AM F14.00001 Microscopic origins of shear jamming1 , ROBERT BEHRINGER, DONG WANG, Duke University
Granular materials exhibit novel jamming phenomena in response to applied shear. In this talk, we will explore the jamming of a system of frictional disks
with inter-particle friction coefficient of 0.7. In the experiments, the system is subject to simple shear at constant density, starting from a force-free state. In
response to shear, force chains/force networks emerge and are a key feature of the shear jamming process. We explore the nature and mechanics of the force
chain evolution during this process. We use simple measures to characterize the appearance of the force network by tracking groups of three particles, or trimers.
Force chains can be described in terms of collections of trimers, as well as other structures, such as branches, where force chains merge/split. Small changes in
select trimers and branches are at the heart of the shear jamming process. We describe these processes and present statistical data to show how these small
scale structures influence the shear jamming process.
1 Supported by NSF-DMR1206351, NASA NNX15AD38G, DARPA, and the William M. Keck Foundation
11:27AM F14.00002 Geometric strengthening of fluid-sheared granular beds1 , ABE CLARK, Yale
University, MARK SHATTUCK, City College of New York, NICHOLAS OUELLETTE, Stanford University, COREY OHERN, Yale University Fluid flowing
over a granular bed exerts a shear stress on the grains. Predicting when grains move is crucial to, e.g., understanding geomorphology or mitigating soil erosion.
Grain structure is assumed to play a crucial role in determining bed strength, either through packing density or contact angles of surface grains. Experiments
have documented bed strengthening, even for beds of nearly monodisperse grains (i.e., excluding segregation effects), but the relevant state variables that
determine bed strength are not understood. We perform molecular dynamics simulations of granular beds that search for stability under a model fluid shear
force with overdamped dynamics. We find that the strength of these beds is determined primarily by the contact structure, not compactification. We observe
critical scaling and a diverging length scale in the grain dynamics near a nonzero value of the applied shear force, which denotes the strongest configuration of an
infinite granular bed. Notably, our numerical value agrees with experiments in the limit of low shear Reynolds number, where a heretofore unexplained plateau
is observed in the critical stress versus shear Reynolds number. Our results suggest that this plateau is related to granular bed structure, not fluid mechanical
effects.
1 This
work was supported by the US Army Research Office under Grant No. W911NF-14-1-0005 (AC, NO, CO) and by the National Science Foundation
(NSF) Grant No. CBET-0968013 (MS).
11:39AM F14.00003 Shear jamming of bumpy grains , JOHN TREADO, ABRAM CLARK, Yale University, THIBAULT
BERTRAND, Universite Pierre et Marie Curie, COREY OHERN, Yale University, MARK SHATTUCK, City College of New York Packings of frictional disks
are known to jam under isotropic compression at a well defined volume fraction J () in the large system limit, where is the static friction coefficient. Recent
experiments have suggested that jammed disk packings can be generated below J () using applied shear at constant volume. Using molecular dynamics
simulations, we compress and shear bidisperse frictional disks. Friction is modeled using geometrical asperities (i.e. bumps) on the grain surface. We start with
unjammed configurations at < J (), apply athermal quasi-static shear, and measure the strain at which each system jams. We find that the average shear
strain at jamming onset increases with system size and the difference in packing fraction from J (), in agreement with our recent studies of frictionless grains.
Our results suggest that jamming of frictional and frictionless disk packings can be described using a single framework, and that shear jamming at < J
disappears in the large system limit.
11:51AM F14.00004 Tuning Shear Jamming by Basal Assisted Couette Shear1 , YIQIU ZHAO, Department
of Physics, Duke University, JONATHAN BARES, Laboratoire de Mecanique et Gnie Civil, Universite de Montpellier, ROBERT BEHRINGER, Department of
Physics, Duke University Granular matter with packing fraction S < < J can be jammed by applying shear strain. However, the stress-strain relation in
shear jamming transition is not very well understood. Part of the difficulty is that the strain inside the granular system is very complicated and hard to control.
In this work, by using a novel Couette shear apparatus capable of generating arbitrary shear profiles, we study the stress-strain relation during shear jamming
transition for granular system under different kinds of controlled interior strain. The novel Couette shear apparatus consists of 21 independently movable rings
and two circular boundaries. The apparatus can shear the granular sample not only from the boundaries but also from the bottom. The granular sample is
made of about 2000 bi-disperse photo elastic disks, making it possible to extract force information.
1 This work is supported by NSF-DMR1206351, DMS1248071, NASA NNX15AD38G
12:03PM F14.00005 Shearing Low-frictional 3D Granular Materials1 , DAVID CHEN, HU ZHENG, ROBERT
BEHRINGER, Duke University Shear jamming occurs in frictional particles over a range of packing fractions, from random loose to random dense. Simulations
show shear jamming for frictionless spheres, but over a vanishing range as the system size grows. We use packings of submerged and diffractive index-matched
hydrogel particles to determine the shear-induced microscopic response of 3D, low-frictional granular systems near jamming, bridging the gap between frictionless
and low friction packings. We visualize the particles by a laser scanning technique, and we track particle motion along with their interparticle contact forces
from its 3D-reconstructions.
1 NSF-DMF-1206351, NASA NNX15AD38G, William M. Keck Foundation, and DARPA
12:15PM F14.00006 Rate Equations for the Shear-Jamming Process1 , EDWIN FAICAN, Brandeis University,
DONG WANG, ROBERT BEHRINGER, Duke University, BULBUL CHAKRABORTY, Brandeis University Shear jamming is a process in which an assembly
of grains transform from a fluid-like to a solid-like state without a change in density. This occurs through an evolution of the contact network and a steady
buildup of contacts per grain. Analysis of experimental data shows that the trajectories in contact space, projected on to subspaces such as the space of 2 and
3 contact grains, resemble a spiral approaching a fixed point as the system approaches the shear-jammed state. We propose that the evolution of contacts can
be modeled by reaction kinetics in which n-mers can be transformed to (n+1)-mers or (n-1)-mers, where the n-mers represent grains with n contacts. Using
this model, we can map the shear-jamming process to a set of rate equations, where the rates specify the rate of change of n-contact grains per strain step.
We can determine the rate constants by fitting the complete experimental trajectories to the prediction of the model. We will present results for for a range
of packing fractions and a range of friction coefficients. Visualizing the shear jamming process as a set of reactions in contact-number space provides a new
perspective into how stable, force bearing structures are created through shearing.
1 This work has been supported by NSF-DMR-1409093
12:27PM F14.00007 Impact and interaction of granular streams in waters , BRIAN UTTER, ALEX
CHRISTENSEN, EMILY HOBBS, Bucknell University, HARRY MANDELES, JACOB PARKHOUSE, James Madison University We experimentally investigate
the flow and interaction of granular streams in water, composed of either hydrophobic grains impacting a water surface from above or the interaction of two
counter-propagating streams of non-hydrophobic particles. We characterize the stability and character of the aggregates formed in impacting jets with variations
of hydrophobic concentration, stream diameter, and drop height. We find that increased hydrophobic grain concentration leads to increased aggregation due to
an effectively cohesive interaction mediated by entrained air and, at lower concentrations, the stream exhibits a lateral instability. Under bidirectional flow, we
observe a clogging transition and show that the jamming probability increases as a function of the number of beads in the system and decreases with channel
diameter, and that the clog undergoes an instability with increased channel width due to lateral variations in particle density.
12:39PM F14.00008 Shear of ordinary, elongated and geometrically cohesive granular
mixtures1 , DANIEL GYSBERS, SCOTT FRANKLIN, Rochester Institute of Technology We report on shear of granular particles in an annular
planar Couette shear. Particles are cut from acrylic sheet, are essentially incompressible, and constrained in a vertical stack in a thin gap between two concentric
cylinders. The annular radius of curvature is much larger than the particle length scale, and so the experiment is quasi-2D and allows for arbitrarily large
pure-shear strains. The shear is imposed from the top, with the confining pressure controlled by varying the compressive weight from above. Particle shapes
include binary mixtures of disks, ellipses and spherocylinders, U-shaped particles with elliptical or spherical sides, and chiral particles that can be aligned with
or against the shear. We investigate the extent of the shear band as a function of confining pressure and pile thickness, and track isolated non-circular particles
to identify their impact on the shear of the surrounding ordinary granular material. We also investigate interactions between non-circular particles, looking for
aggregation or other collective behaviors.
1 Funding is acknowledged from the National Science Foundation and the Petroleum Research Fund of the American Chemical Society.
12:51PM F14.00009 Emergent SO(3) Symmetry of the Frictionless Shear Jamming Transition
, MARCO BAITY-JESI, Institut de Physique Theorique, DRF, CEA Saclay, France, CARL P. GOODRICH, School of Engineering and Applied Sciences, Harvard
University, Cambridge, MA 02138, USA, ANDREA J. LIU, Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, Pennsylvania 19104,
USA, SIDNEY R. NAGEL, James Franck Institute, Enrico Fermi Institute, and Department of Physics, The University of Chicago, USA, JAMES P. SETHNA,
Department of Physics, Cornell University, Ithaca, New York 14850, USA We study the shear jamming of athermal frictionless soft spheres, and find that in
the thermodynamic limit, a shear-jammed state exists with different elastic properties from the isotropically-jammed state. For example, shear-jammed states
can have a non-zero residual shear stress in the thermodynamic limit that arises from long-range stress-stress correlations. As a result, the ratio of the shear
and bulk moduli, which in isotropically-jammed systems vanishes as the jamming transition is approached from above, instead approaches a constant. Despite
these striking differences, we argue that in a deeper sense, the shear jamming and isotropic jamming transitions actually have the same symmetry, and that the
differences can be fully understood by rotating the six-dimensional basis of the elastic modulus tensor.
1:03PM F14.00010 Absorbing states in periodically sheared particle packings near the jamming
transition , MAXIM LAVRENTOVICH, ANDREA LIU, University of Pennsylvania, SIDNEY NAGEL, University of Chicago We apply quasistatic
oscillatory shear to two-dimensional, constant-pressure packings of jammed particles interacting with Hertzian potentials at zero temperature. If the shear
amplitude is sufficiently small, the motion becomes reversible after relatively few training cycles. In such an absorbing state the system returns to its exact
starting configuration even though the system undergoes large rearrangements and visits multiple potential energy minima during a cycle. We study the character
of these absorbing states as we decrease the pressure and approach the jamming transition. At high pressure, once in an absorbing state, the system returns to
its initial configuration after each shear oscillation. As the jamming transition is approached, the periodicity of the motion increases and it takes an increasing
number of cycles before all the particles return to their original positions.
1:15PM F14.00011 On Connection Between Topology and Memory Loss in Sheared Granular
Materials1 , LENKA KOVALCINOVA, New Jersey Inst of Technology, MIRO KRAMAR, Tohoku University, Japan, KONSTANTIN MISCHAIKOW,
Rutgers University, LOU KONDIC, New Jersey Inst of Technology We present combined results of discrete element simulations and topological data analysis
that allows us to characterize the geometrical properties of force networks. Our numerical setup consists of the system of cylindrical particles placed inside
rectangular box with periodic boundary conditions along the horizontal direction. System dynamics is driven by constant shearing speed of the top and bottom
walls (in the opposite directions) and pressure applied on the top wall in a dense flow regime. Our study reveals the origin of memory loss in granular systems
through local rapid changes in force networks. To understand these rapid events we analyze the evolution of the largest Lyapunov exponent in a simpler case
of granular system without inter-particle friction and explore a correlation with topological measures. Surprisingly, our results suggest that the memory loss is
driven mainly by pressure even in the case of fixed inertial number. We conclude that the interplay between physical properties of the granular system and force
network geometry is a key to understand the dynamics of the sheared systems.
1 This research was supported by NSF Grant No. DMS-1521717 and DARPA No. HR0011-16-2-0033.
1:27PM F14.00012 Mapping the Discontinuous Shear Thickening Transition to an Equilibrium

Phase Transition1 , JETIN E THOMAS, KABIR RAMOLA, Martin A School of Physics, Brandeis Unv, ABHINENDRA SINGH, JEFF MORRIS,
Levich Institute and Department of Chemical Engineering, CCNY, BULBUL CHAKRABORTY, Martin A School of Physics, Brandeis Unv Discontinuous
Shear Thickening, the abrupt change in viscosity of a dense suspension as the rate of shear is increased, appears to arise, at least for certain systems, because the
inter-particle contacts change from lubricated to frictional in nature. This change also manifests at the microscopic level as clustering of vertices in a dual space
representation of forces (the force-tiling representation), opening the door for microscopic theories to describe DST. We model this collective reorganization
of vertices as an equilibrium phase transition between an isotropic and a clustered phase of particles interacting via an ultra-soft potential of the form of step
function [1]. We find signatures of a new phase transition at low densities: a regime that had not been investigated earlier but is relevant to DST. We use
a cluster-based analysis scheme to compare the predictions of this model with numerical simulations of dense non-Brownian suspensions. We find that near
DST, several properties of the point pattern of vertices bear a remarkable similarity to those arising in this simple model. We discuss generalizations to other
potentials and examine the mapping for conditions of shear jamming. [1] W. Klein, et. al., Physica A 205, 738 (1994)
1 This work has been supported by NSF-CBET 1605283 and the W. M. Keck Foundation.
1:39PM F14.00013 Dynamic shear fronts in dense suspensions , ENDAO HAN, University of Chicago, MATTHIEU
WYART, Ecole Polytechnique Federale de Lausanne (EPFL), IVO PETERS, University of Southampton, HEINRICH JAEGER, University of Chicago Dense
suspensions are fluid-like when perturbed gently, but they are able to turn into a solid under impact, shear, or extension. Previous work has shown that
this dynamic solidification is related to a rapidly propagating shear front. To better understand these phenomena, we extended the phenomenological model
developed by Wyart and Cates (PRL, 2014), which explains shear thickening and shear jamming of dense suspensions in the steady state, and applied the
new model to a one-dimensional system that undergoes simple shear starting from rest, i.e., includes a transient state. We designed a quasi-one-dimensional
experiment to test the numerical results given by the model. Both the calculations and the experiments show that the applied strain is the key parameter that
needs to be considered when extending the steady-state behavior to include the transient response of the system.
1:51PM F14.00014 Failures of Angoricity as a Granular State Variable , EPHRAIM BILILIGN, KAREN
DANIELS, North Carolina State University Stress-based ensembles incorporating temperature-like variables have been proposed as a route to an equation of
state for granular materials. To test the efficacy of this approach, we perform experiments on a photoelastic granular system under three loading conditions:
uniaxial compression, biaxial compression, and simple shear. This procedure gives us quantitative knowledge of the interparticle forces and contacts for an
ensemble of configurations. Under all three histories, we find that the symmetric component of the force-moment tensor is exponentially-distributed, while the
antisymmetric component is Boltzmann-distributed. Using this modified theory, we observe that the two components of the associated temperature-like variable,
angoricity, are linearly related to confining pressure. However, the proportionality constant for this equation of state is both volume- and history-dependent.
Therefore, we find the stress-based ensemble to be volume-dependent and angoricity to be a variable of process.
2:03PM F14.00015 Interlocking in stochastically microcracked materials provides tensile stiff-
ness deep into the granular regime. , CATALIN PICU, ANIRBAN PAL, Rensselaer Polytechnic Institute We study the mechanical
behavior of two- and three-dimensional, stochastically microcracked continua in the range of crack densities above the transport percolation threshold. We
show that these materials retain stiffness under tensile loading up to crack densities much larger than the transport percolation threshold, due to topological
interlocking of sample sub-domains. At these crack densities the material is granular with a broad distribution of fragment sizes. As the crack density increases,
this distribution becomes narrower. We relate the variation of the stiffness with the evolution of the fragment size distribution and the effective density of
microcracks. We associate this behavior to that of itacolumite, a sandstone of unusual flexibility.

Session F15 GSNP DBIO: Population Ecology and Evolutionary Dynamics 274 - Marek Cieplak,
Institute of Physics, Polish Academy of Science
11:15AM F15.00001 Ising universality describes emergent long-range synchronization of cou-

pled ecological oscillators1 , ANDREW NOBLE, GNS Healthcare, University of California Davis, University of Massachusetts Amherst
Understanding the synchronization of oscillations across space is fundamentally important to many scientific disciplines. In ecology, long-range synchronization
of oscillations in spatial populations may elevate extinction risk and signal an impending catastrophe. The prevailing assumption is that synchronization on
distances longer than the dispersal scale can only be due to environmental correlation. By contrast, recent work shows how scale-invariant synchronization can
emerge from locally coupled population dynamics. In particular, we have found that the transition from incoherence to long-range synchronization of coupled
ecological two-cycles is described by the Ising universality class. I will discuss evidence that an Ising critical point describes long-range correlations found in data
on the individual yields of female pistachio trees in a large orchard.
1 NSF INSPIRE Grant No. 1344187
11:51AM F15.00002 A collective phase in resource competition in a highly diverse ecosystem1

, MIKHAIL TIKHONOV, Harvard Univ, REMI MONASSON, Ecole Normale Superieure, Paris Recent technological advances uncovered that most habitats,
including the human body, harbor hundreds of coexisting microbial species. The problem of understanding such complex communities is currently at the
forefront of medical and environmental sciences. A particularly intriguing question is whether the high-diversity regime (large number of species N ) gives rise to
qualitatively novel phenomena that could not be intuited from analysis of low-dimensional models (with few species). However, few existing approaches allow
studying this regime, except in simulations. Here, we use methods of statistical physics to show that the large-N limit of a classic ecological model of resource
competition introduced by MacArthur in 1969 can be solved analytically. Our results provide a tractable model where the implications of large dimensionality
of eco-evolutionary problems can be investigated. In particular, we show that at high diversity, the MacArthur model exhibits a phase transition into a curious
regime where the environment constructed by the community becomes a collective property, insensitive to the external conditions such as the total resource
influx supplied to the community.
1 Supported by Harvard Center of Mathematical Sciences and Applications, and the Simons Foundation. This work was completed at the Aspen Center
for Physics, supported by National Science Foundation grant PHY-1066293
12:03PM F15.00003 The type VI secretion system impacts bacterial invasion and population
dynamics in a model intestinal microbiota1 , SAVANNAH L. LOGAN, DREW S. SHIELDS , Department of Physics, University of
Oregon, BRIAN K. HAMMER, Georgia Institute of Technology, JOAO B. XAVIER, Memorial Sloan-Kettering Cancer Center, RAGHUVEER PARTHASARATHY,
Department of Physics, University of Oregon Animal gastrointestinal tracts are home to a diverse community of microbes. The mechanisms by which microbial
species interact and compete in this dense, physically dynamic space are poorly understood, limiting our understanding of how natural communities are assembled
and how different communities could be engineered. Here, we focus on a physical mechanism for competition: the type VI secretion system (T6SS). The T6SS
is a syringe-like organelle used by certain bacteria to translocate effector proteins across the cell membranes of target bacterial cells, killing them. Here, we use
T6SS+ and T6SS- strains of V. cholerae, the pathogen that causes cholera in humans, and light sheet fluorescence microscopy for in vivo imaging to show
that the T6SS provides an advantage to strains colonizing the larval zebrafish gut. Furthermore, we show that T6SS+ bacteria can invade and alter an existing
population of a different species in the zebrafish gut, reducing its abundance and changing the form of its population dynamics. This work both demonstrates
a mechanism for altering the gut microbiota with an invasive species and explores the processes controlling the stability and dynamics of the gut ecosystem.
1 Research Corporation, Gordon and Betty Moore Foundation, and the Simons Foundation
12:15PM F15.00004 Extreme value statistics and finite-size scaling at the ecological
extinction/laminar-turbulence transition , HONG-YAN SHIH, NIGEL GOLDENFELD, Department of Physics, University of Illi-
nois at Urbana-Champaign Experiments on transitional turbulence in pipe flow seem to show that turbulence is a transient metastable state since the
measured mean lifetime of turbulence puffs does not diverge asymptotically at a critical Reynolds number. Yet measurements reveal that the lifetime scales
with Reynolds number in a super-exponential way reminiscent of extreme value statistics, and simulations and experiments in Couette and channel flow exhibit
directed percolation type scaling phenomena near a well-defined transition. This universality class arises from the interplay between small-scale turbulence and
a large-scale collective zonal flow, which exhibit predator-prey behavior. Why is asymptotically divergent behavior not observed? Using directed percolation
and a stochastic individual level model of predator-prey dynamics related to transitional turbulence, we investigate the relation between extreme value statistics
and power law critical behavior, and show that the paradox is resolved by carefully defining what is measured in the experiments. We theoretically derive the
super-exponential scaling law, and using finite-size scaling, show how the same data can give both super-exponential behavior and power-law critical scaling.
12:27PM F15.00005 Even parasites have parasites: oscillatory population dynamics of mobile
genetic elements in your genome1 , CHI XUE, NIGEL GOLDENFELD, University of Illinois at Urbana-Champaign Transposable elements
(TEs), or transposons, are a class of mobile genetic elements that can either move or duplicate themselves in the genome, sometimes interfering with gene
expression as a result. Some TEs can code all necessary enzymes for their transposition and are thus autonomous, while non-autonomous TEs are parasitic and
must depend on the machinery of autonomous ones. I present and solve a stochastic model to describe the dynamics of non-autonomous/autonomous pairs of
retrotransposons in the human genome that proliferate by a copy-and-paste mechanism. We predict noise-induced persistent oscillations in their copy numbers,
analogous to predator-prey dynamics in an ecosystem. We discuss if it is experimentally feasible to measure these phenomena in the laboratory and to observe
them over evolutionary time through bioinformatics. This work shows that it is fruitful to regard the genome as an ecosystem that is host to diverse interacting
populations.
1 This
work was partially supported by the National Science Foundation through Grant No. PHY-1430124, and by the National Aeronautics and Space
Administration Astrobiology Institute (NAI) under Cooperative Agreement No. NNA13AA91A.
12:39PM F15.00006 Modeling Transformation and Conjugation in Bacteria Populations1 , JOHN
RUSSO, J.J. DONG, Bucknell University The rise of antibiotic resistance in bacteria populations is a growing threat to medical treatment of diseases.
Transformation, where a cell absorbs a plasmid from its environment, and conjugation, direct transfer of a plasmid from one cell to another, are the two main
mechanisms of emergence of antibiotic resistance. We model the processes using a combined approach of Kinetic Monte Carlo simulation and differential
equations to describe the plasmid-carrying and plasmid-free populations. Through analysis of our results, we characterize the conditions that lead to dominance
of the antibiotic resistant population.
1 NSF-DMR 1248387
12:51PM F15.00007 Downsides and benefits of unicellularity in budding yeast1 , GABOR BALAZSI, The
Louis & Beatrice Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY, USA, LIN CHEN, JENNIE KUZDZAL-FICK,
The University of Texas MD Anderson Cancer Center, Houston, TX, USA Yeast cells that do not separate after cell division form clumps. Clumping
was shown to aid utilization of certain sugars, but its effects in stressful conditions are unknown. Generally speaking, what are the costs and benefits of
unicellularity versus clumping multicellularity in normal and stressful conditions? To address this question, we evolved clumping yeast towards unicellularity by
continuously propagating only those cells that remain suspended in liquid culture after settling. Whole-genome sequencing indicated that mutations in the AMN1
(antagonist of mitotic exit network) gene underlie the changes from clumping to unicellular phenotypes in these evolved yeast cells. Simple models predict that
clumping should hinder growth in normal conditions while being protective in stress. Accordingly, we find experimentally that yeast clumps are more resistant to
freeze/thaw, hydrogen peroxide, and ethanol stressors than their unicellular counterparts. On the other hand, unicellularity seems to be advantageous in normal
conditions. Overall, these results reveal the downsides and benefits of unicellularity in different environmental conditions and uncover its genetic bases in yeast.
1 Thisresearch was supported by the NIH Directors New Innovator Award Program (1DP2 OD006481-01), by NSF/IOS 1021675 and the Laufer Center
for Physical & Quantitative Biology.
1:03PM F15.00008 Effect of Environmental Deterioration on Interspecies Competition , CLARE

ABREU, Department of Physics, Massachusetts Institute of Technology, JONATHAN FRIEDMAN, Physics of Living Systems, Massachusetts Institute of
Technology, BILLY WOLTZ, Massachusetts Institute of Technology, JEFF GORE, Department of Physics, Massachusetts Institute of Technology A major
challenge in ecology is to understand how the outcome of interspecies competition will change in deteriorating environments, in which increased mortality can
result from events such as global warming. Simple phenomenological models such as the Lotka-Volterra competition model predict that increased mortality will
favor the fast-growing species, potentially reversing the competitive outcome. To explore this theoretical prediction, we have performed laboratory competition
experiments between soil bacteria, using a variable dilution rate to tune mortality. Consistent with expectations from theory, we find that increasing dilution rate
can reverse the pairwise outcome from dominance of the slow grower to dominance of the fast grower, often with an intermediate coexisting or bistable phase.
We find that these predictable effects extend to three-species competition, where varying dilution rates can lead to up to four different qualitative regimes of
competitive outcomes. Moreover, we find that the pairwise outcomes can be used to predict survival in the trios with greater than 90
1:15PM F15.00009 A field-theoretic approach to the May-Leonard cyclic population dynamics

model , SHANNON R SERRAO, Department of Physics, Virginia Tech, UWE C TAUBER, Virginia Tech Spatially extended stochastic population
dynamics models with cyclic predation interactions display intriguing time evolution and spontaneous structure formation. We study a general May-Leonard
cyclic competition model in d dimensions with diffusive particle propagation. We use the second-quantized Doi-Peliti formalism and ensuing coherent-state
path integral representation to construct its continuum representation and explore its collective dynamics. Expanding the resulting action about the mean-field
species concentrations enables us to compute the diagonalized harmonic propagators and hence relaxation rates and oscillation frequencies. Furthermore, we
identify the constraints necessary for time scale separation that allows us to project out the purely relaxing eigenmode. The remaining oscillating fields obey
the complex Ginzburg-Landau equation, which is consistent with spiral pattern formation. We determine the parameter regimes for our stochastic model that
lead to the emergence of spiral patterns, and for which the time-dependent complex Ginzburg-Landau equation with additive white noise provides an adequate
(reduced) description.
1:27PM F15.00010 Ising model behavior in coupled, one-dimensional ecological oscillators1 ,

SABA KARIMEDDINY, Univ of Mass - Amherst, ANDREW NOBLE, Univ. of California - Davis, JONATHAN MACHTA, Univ of Mass - Amherst, Santa Fe
Institute, ALAN HASTINGS, Univ. of California - Davis The emergent behavior of coupled populations provides important insight into the persistence and
extinction-risk of metapopulations. We study a one-dimensional system of noisy, coupled, logistic maps and demonstrate that there is a correspondence between
the behavior of the linear chain of coupled noisy logistic maps a dynamical system with that of the one-dimensional Ising model a thermodynamic system.
This correspondence becomes exact at the zero temperature critical point.
1 NSF INSPIRE Grant No. 1344187
1:39PM F15.00011 An Upper Bound to Catastrophe Size in Ecosystems , DERVIS VURAL, VU NGUYEN,
University of Notre Dame Ecological systems and complex chemical reactions are well described by the law of mass action. If one or more new species
is introduced into the system due to a mutation or migration event, the system state can undergo significant displacements, in some cases, including mass
extinction. In the context of ecological and evolutionary engineering, species may also be designed or chosen to be injected into the system, to steer the system
to a more desirable state. Here we present exact analytical formulas that constrain the magnitude of singular transitions in reaction networks, and discuss their
implications on ecological engineering and natural evolution.
1:51PM F15.00012 Evolutionary learning of adaptation to varying environments through a

transgenerational feedback1 , BINGKAN XUE, Inst for Advanced Study, STANISLAS LEIBLER, Inst for Advanced Study; Rockefeller University
Organisms can adapt to a randomly varying environment by creating phenotypic diversity in their population, a phenomenon often referred to as evolutionary
bet-hedging. The favorable level of phenotypic diversity depends on the statistics of local environmental variations. Often, the timescale of environmental
variations can be much longer than the lifespan of individual organisms. How could organisms collect such long-term environmental information to adjust
their phenotypic diversity? We propose here a general mechanism of evolutionary learning based on a transgenerational feedback: the frequency of the parent
phenotype is progressively reinforced in the distribution of phenotypes among the offspring. This mechanism can in principle be realized through known
molecular processes of epigenetic inheritance, observed in some model organisms. Thus, our theory may provide a perspective for understanding the evolutionary
significance of such processes.
1 BKX is funded by the Schmidt Membership in Biology at IAS.

Session F16 GSOFT: Membranes, Vesicles and Miscelles II 275 - Elizabeth Mann, Kent State University
11:15AM F16.00001 A Theoretical Study on the Morphological Phase Diagram of Supported
Lipid Bilayers. , XIAN KONG, DIANNAN LU, ZHENG LIU, Tsinghua University, JIANZHONG WU, UC Riverside Supported lipid bilayers (SLBs)
are widely used in drug delivery, biosensors and biomimetic membranes. The microscopic mechanism of SLB formation and stability is complicated, depending
on various factors underlying solvent-mediated lipid-lipid and lipid-substrate interactions. Whereas recent years have witnessed remarkable progress in SLB
formation, relatively little is known about how to control SLB stability under diverse solution conditions for broader SLB usage and rational design. In this
work, we examine SLB stability using a coarse-grained model in combination with the classical density functional theory (DFT) that accounts for ion-explicit
electrostatic interactions, surface hydrophobicity, as well as the molecular characteristics of lipid tails. A morphological phase diagram is constructed for model
SBLs in terms of various intrinsic properties of lipid molecules (such as lipid tail length, lipid head size and charge of polar head), substrate conditions (such as
surface charge density and hydrophobicity), and solution parameters (such as ion concentration, ion type). The morphological phase diagram provides useful
insights on the design and screening of SLB membrane for customized applications.
11:27AM F16.00002 Shear-induced lamellar to vesicle transition in DDAB lipids.1 , SUBAS DHAKAL,
Department of Biomedical and Chemical Engineering, Syracuse University, RADHAKRISHNA SURESHKUMAR, Department of Biomedical and Chemical
Engineering and Department of Physics, Syracuse University A detailed knowledge of the response of lipid vesicles and lamellar phases to an externally
applied stress is essential to understanding many important cellular processes and cell functions. Using molecular dynamics simulations, we study self-assembly
and shear flow dynamics of didodecyldimethylammoniumbromide (DDAB) lipids in water. Simulations show various self-assembled structures such as micelles,
vesicles and lamellae depending upon the concentration of DDAB. Shear flow simulations show tumbling dynamics of vesicles and shear-induced structure
formation resulting from a lamellar to multi-lamellar vesicle transition above a critical shear rate. The role of vesicle shape and imperfections in the lamellar
phase on lamellar to vesicle transition will be discussed.
1 We acknowledge the computational resources provided by XSEDE (PHY140044) which is supported by NSF grant number OCI-1053575 and the
financial support by National Science Foundation under Grants 1049489 and 1049454.
11:39AM F16.00003 Studying Microgel Volume Phase Transition , KIRIL STRELETZKY, JANNA MINO,
CHRISTIAN GUNDER, KRISTA FREEMAN, Cleveland State University Polysaccharide microgels were synthesized with varying amount of surfactant at
LCST and at varying temperatures above it. The amount of crosslinker used was also varied. Formed microgels were characterized by coupled static light scattering
and polarized/depolarized dynamic light scattering techniques, spectrophotometry, and wet-cell electronic imaging, yielding microgel size distribution, apparent
molecular weight, structure, and water content. Synthesized microgels were reasonably monodisperse below the transition with Rh of 90-600 nm, depending
on synthesis conditions. Microgels underwent reversible volume phase transition with volume deswelling ratio of 3 to 30, depending on synthesis conditions.
The effects of surfactant and crosslinker concentrations, synthesis temperature, and heating rate on volume phase transition were studied experimentally and
analyzed with entropy-based thermodynamic model.
11:51AM F16.00004 Programmed release triggered by osmotic gradients in multicomponent

vesicles , RUO-YU DONG, HYUN-SOOK JANG, STEVE GRANICK, IBS Center for Soft and Living Matter Polymersomes, a good candidate for
encapsulation and delivery of active ingredients, can be constructed with inter-connected multiple compartments. These so-called multisomes on the one hand
enable the spatial separation of various incompatible contents or processes, and on the other hand provide an efficient route for inter-compartment communication
via the interface semipermeable membrane. Here we show that by establishing osmotic imbalances between different compartments, interesting synergetic
morphology changes of the multisomes can be observed. And by further carefully adjusting the osmotic gradients and the arrangement of compartments, we
can realize a cascade rupture of these individual units, which may be a new step towards controlled mixing and timed sequences of chemical reactions.
12:03PM F16.00005 Effects of sponge forming agents on the sponge to cubic transition ,
ANNELA SEDDON, CHRISTOPHER BRASNETT, HH Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol, BS8 1TL, ADAM SQUIRES,
Department of Chemistry, Whiteknights Campus, University of Reading, RG6 6AD, TOMAS PLIVELIC, MAX IV Laboratory, Lund University, 22100 Lund,
Sweden The addition of small molecules to the bicontinuous cubic phase formed by certain lipids can lead to the formation of a disordered bicontinuous
phase known as the sponge phase and transitions between the sponge and cubic phase are an excellent route to the formation of highly oriented cubic phases.
[1,2] There are a number of small molecules identified which can lead to the formation of a sponge phase; small amphiphiles such as butanediol are partition at
the head-tail interface of the lipid, reducing the interface curvature until the sponge phase is formed. Alternatively, chaotropes such as KSCN interact with the
headgroup of the lipid preferentially to water, increasing the headgroup area of the lipid and causing a flattening of the membrane. We have studied the sponge
to cubic transition under shear for sponges formed from butanediol, and KSCN with the lipid monoolein and find that a far more ordered cubic phase is formed
when a chaotrope is used to form the sponge. In addition, we show that depending on dilution of the sponge forming agent, transitions between oriented cubic
phases and oriented lamellar phases can be achieved, despite the presence of a disordered intermediate. [1] A.M.Seddon et al, J.Am.Chem.Soc., 2011, 133,
13860 [2] T. Oka, Langmuir, 2015, 31, 3180
12:15PM F16.00006 Effects of PEGylation on Liposome Degradation by a Model Phospholi-

pase , PIN ZHANG, VERONICA VILLANUEVA, ALEXANDER DONOVAN, University of Illinois at Chicago, BINHUA LIN, WEI BU, Center for Advanced
Radiation Sources, University of Chicago, YING LIU, University of Illinois at Chicago, DEPARTMENT OF CHEMICAL ENGINEERING, UNIVERSITY OF ILLI-
NOIS AT CHICAGO TEAM1 , CENTER FOR ADVANCED RADIATION SOURCES, UNIVERSITY OF CHICAGO COLLABORATION2 Polyethylene glycol
(PEG) has been conjugated to phospholipids to form liposomes with longer blood circulation time, since PEG brushes prevent non-specific protein adsorption
and help particles escape phagocytosis. Although PEG provides steric repulsions, it also affects lipid packing and liposome stability. We report here liposomes
hydrolysis catalyzed by secreted phospholipase A2 (sPLA2), with an emphasis on revealing the contradictory effects of PEG. The kinetics of liposome hydrolysis
were studied by dynamic light scattering. We measured the hydrolysis lag times of liposomes by monitoring the changes in size after mixing with different
concentrations of sPLA2. The results followed two exponential functions, defining regimes of degradation kinetics. The effects of PEGylation on the packing
of the phospholipid monolayers were studied using X-ray reflectivity and grazing incidence diffraction. The packing of phospholipid monolayers was just slightly
disturbed with the inclusion of 5-10
1 Author 1-3, 6
2 Author 4,5
12:27PM F16.00007 The effects of melittin on water diffusion and membrane structure in
DMPC bilayers1 , ZACHARY BUCK, JAMES TORRES, MENGJUN BAI, HELMUT KAISER, HASKELL TAUB, U. of Missouri, Columbia, EUGENE
MAMONTOV, LIAM COLLINS, ANDREW MISKOWIEC, Oak Ridge National Lab, FLEMMING HANSEN, Technical University of Denmark Transmembrane
proteins are known to affect the structure of their host membrane; however, it is not fully understood how these proteins could alter the diffusion of water in
their vicinity. To elucidate such behavior, we have performed quasielastic neutron scattering (QENS) and atomic force microscopy (AFM) measurements on
supported lipid bilayers of DMPC exposed to various concentrations of the well-studied antimicrobial peptide, melittin. On monitoring the incoherent elastic
neutron intensity as a function of temperature from such samples, we observe an abrupt freezing transition of the associated water not seen in the bare membrane
case. Moreover, the change in elastic intensity of this freezing step increases in proportion to melittin concentration, suggesting that water could be freezing onto
membrane-bound melittin. Analysis of the quasielastic spectra collected on BASIS at Oak Ridge National Lab provides evidence that near this transition there
is a water component which diffuses more slowly than bulk water. Furthermore, in situ AFM studies reveal the formation of dimple-like features on the surfaces
of such membranes, which are tentatively interpreted as aggregates of melittin responsible for the perturbations observed in the hydration water dynamics.
1 Supported by NSF Grant Nos. DGE-1069091, DMR-1508249 and the SCGSR program DOE contract number DE-SC0014664
12:39PM F16.00008 Structure Study on Microemulsion System with an Ionic Liquid (IL) by
Small-Angle Neutron Scattering , TAE HUI KANG, SHUO QIAN, GREGORY S. SMITH, CHANGWOO DO, WILLIAM T. HELLER, Oak
Ridge National Laboratory The self-assembly of IL with a long alkyl chains provides molecular level control on the structure enabling applications, including,
creating microemulsion with dual functions of extractant and surfactant. The IL, C14MIMCl is not soluble in alkane solvents, even with the addition of octanol.
However, with a small amount of water, a water-in-oil micromemulsion forms, that obeys the swelling law with water content. The mixed surfactant system,
C14MIMCl/octanol, has different chemistry and molecular geometries depending on its composition. Through the use of SANS, it is possible to determine the
impact of the surfactant system on the structure of the microemulsion, as well as to learn the composition of various regions in the structure. The microemulsion
system was studied by dilution with octane from 10 to 70 wt%. A strong intensity peak was observed near 0.1 A1 , and the stable phase shows a structural
transition at 30 wt% octane. Contrast variation experiments were done with d-octane and h-octane to understand the structure of the microemulsion, as well as
the structural transition. Further, systematic concentration studies of surfactant at constant water-to-oil molar ratio and of water at constant 30 wt% surfactant
were performed.
12:51PM F16.00009 Membrane viscosity of surfactant and lipid bilayers measured by neutron
spin echo , MICHIHIRO NAGAO, Indiana U. and NIST, ELIZABETH KELLEY, NIST, ROBERT BRADBURY, Indiana U. and NIST, RANA ASHKAR,
ORNL, PAUL BUTLER, NIST and Delaware U. Membrane viscosity, , is a fundamental property of surfactant and lipid bilayers that determines the rate
at which the membrane deforms and particles can diffuse through the membrane. Given its importance, several experimental methods have been suggested
to determine , such as measuring the diffusion of lipid or tracer molecules in membranes or using a microfluidic technique to determine the two-dimensional
velocity field slices. Here we calculate from measurements of the thermal undulation and thickness fluctuations using neutron spin echo (NSE) spectroscopy, as
these motions are controlled by elastic and viscous properties of the membranes. Combining the NSE results with small-angle neutron scattering measurements
to estimate the bilayer thickness, we determine together with the bending and area compressibility moduli of the membranes. We demonstrate the present
method for lipid and oil-swollen surfactant bilayers. These membranes have orders of magnitude different elastic constants, and the values of extracted from
the experiments span 0.01 to 50 nPa s m, which agree with some literature values.
1:03PM F16.00010 Analysis of membrane thickness fluctuations as a local mode , ROBERT BRADBURY,
MICHIHIRO NAGAO, Indiana Univ - Bloomington The mechanical properties of surfactant membranes have been a focus of work to further understand
mechanisms of self-assembly. Indeed, the dynamics of the membranes are controlled by these properties. Neutron spin echo spectroscopy (NSE) has been used
to probe membrane undulation and thickness fluctuation dynamics since the technique is sensitive to the length and time scale of these membranes. While
quantitative treatment of the undulation fluctuations has been well served by application of a model devised by Zilman and Granek, an asymmetric bilayer
model proposed by Bingham, Smye and Olmsted, is known to describe membrane thickness fluctuations in solution. This model predicts peristaltic fluctuations
to exist as a local mode when the fluctuation wavelengths are relatively short. Here, we use this concept to analyze the NSE data in an oil-swollen surfactant
bilayer. The results are compared with a currently used empirical method and a comparison of the calculated parameters displays a strong correlation between
the present and the empirical methods for the values of thickness fluctuation relaxation rate and amplitude.
1:15PM F16.00011 Formation and characterization of artificial lipid bilayers on optical fibers
, PAULINE TOUSSAINT, LAURENT DREESEN, University of Lige Transports across cellular membranes are at the basis of a lot of biological processes
such as the transmission of information in neurons. Their characterization is therefore of crucial interest. As they are equivalent to biological membranes,
artificial lipid bilayers can be created to study membranes and transmembrane proteins properties or transmembrane transports. The aim of this work is to
develop a new method for the fabrication of artificial membranes, based on the use of optical fibers as support for the bilayer, and for their characterization
by fluorescence measurements. We use microfluidics on fibers to create two phospholipid monolayers that we approach close enough to form a bilayer. The
membrane formation is checked using fluorescein or a fluorescent sodium probe, Tetra (tetramethylammonium) salt (sodium green), whose optical signal depends
on sodium concentration.
1:27PM F16.00012 Effect of hydrodynamic interactions on quasi two-dimensional reaction

rates , NAOMI OPPENHEIMER, Simons Foundation, HOWARD STONE, Department of Mechanical and Aerospace Engineering, Princeton University
The Brownian motion of two particles in three dimensions serves as a model for predicting the diffusion-limited reaction rate as first discussed by Smoluchowski
(1916). Deutch and Felderhof (J. Chem. Phys., 1973) extended the calculation to account for hydrodynamic interactions between the particles and the target,
which results in a reduction of the rate coefficient by about half. Many chemical reactions take place in quasi two-dimensional systems, such as on the membrane
or surface of a cell. We perform a Smoluchowski-like calculation in a quasi two-dimensional geometry, i.e. a membrane surrounded by fluid, and account for
hydrodynamic interactions between the particles. We show that rate coefficients are reduced relative to the case of no interactions. The reduction is more
pronounced than the three-dimensional case due to the long range nature of two-dimensional flows.
1:39PM F16.00013 Spreading of dispersions of lipid nanoparticles on hydrophobic and super-
hydrophobic surfaces1 , GURUSWAMY KUMARASWAMY, MANOJ KUMAR, MAYURESH KULKARNI, CSIR-NCL, CG NARENDIRAN, IITM,
ASHISH ORPE, CSIR-NCL, ARUN BANPURKAR, Univ of Pune Glycerol monooleate is a hydrophobic lipid that exhibits a rich phase behavior. At high
water concentrations, it organizes to form a bicontinuous phase with Pn3m symmetry that is stable with excess water. It is therefore possible to obtain stable
aqueous dispersions of polymer stabilized, lipid nanoparticles with internal Pn3m symmetry. Such particles, termed cubosomes, can carry payloads of both
hydrophobic as well as hydrophilic molecules and hold promise for delivery of pharmaceuticals, agrochemicals, etc. We describe the behaviour of aqueous drops
of cubosome dispersions as they impinge on hydrophobic and superhydrophobic surfaces. On impingement, the spreading of these drop is similar to that of water
drops. However, while water drops retract and rebound from the surface, cubosome dispersions do not retract. We demonstrate that this can be attributed to
rapid adsorption of cubosomes on the surface and their reorganization to form a thin, approximately 3 nm layer on the substrate. Remarkably, we show that
while drops of water roll off inclined superhydrophobic lotus leaf surfaces, drops of cubosome dispersions do not. These results have implications for the delivery
of agrochemicals to plant surfaces.
1 Funding from DST, India is acknowledged
1:51PM F16.00014 Soaking it up: new lipid sponge phases and their applications1 , CHRISTOPHER
BRASNETT, Department of Physics, University of Bristol, UK, ANNELA SEDDON, Department of Physics; Bristol Centre for Functional Nanomaterials,
University of Bristol, UK Recent work has demonstrated that cubic lipid systems may be doped with charged lipids, with important consequences for their
physical properties. Among others, Tyler et al. have reported some of the largest lipid cubic phases seen to date using this technique2 . The sponge phase is a
disordered bicontinuous phase, formed when the membrane curvature of a cubic phase is reduced through the addition of butane diol3 . Additionally, it is known
that sponge phases may be converted back into highly ordered cubic ones4 . Whilst past work has concentrated on sponge phases formed from monoolein, we
have investigated the properties and behaviour of a bipartite sponge phase formed of monoolein and DOPG, and their conversion to cubic phases using shear.
Furthermore, as both the sponge and cubic phase are of interest with respect to their applications in protein crystallography5 , we have explored the interaction
of the protein light-harvesting complex with the lipid system.
1 CB is supported by a University of Bristol EPSRC funded studentship

2 A. Tyler et al. Soft Matter, 2015, 11, 3279-3286
3 V. Cherezov et al. J. Mol. Biol. 2006 357, 1605-1618
4 A. Seddon et al, J. Am. Chem. Soc., 2011, 133, 13860
5 A. Wohri et al. Structure 2008, 16, 1003-1009

Session F17 GSOFT GSNP: Organization of Soft Materials Far from Equilibrium 276 - Roy Beck,
Tel Aviv University
11:15AM F17.00001 Self-Assembly and Shear-Induced Long-Range Order of Nanorods in

Wormlike Micelle Solutions. , RAMONA MHANNA, Johns Hopkins University , JONGHUN LEE, SURESH NARAYANAN, Argonne
National Laboratory, DANIEL H. REICH, ROBERT L. LEHENY, Johns Hopkins University Small angle x-ray scattering was employed to study the structural
properties of nanorods within wormlike micelle (WLM) solutions. The gold rods (L=75 nm, D=14nm) were dispersed at a dilute concentration (0.003 percent
by volume) in WLM solutions formed by the surfactant cetylpyridinium chloride (CPyCl) and counter-ion sodium salicylate (NaSaI) over CPyCl concentrations
(112 to 400 mM), placing the solutions in the semi-dilute, entangled regime. In quiescent conditions, the SAXS profiles obtained for high CPyCl concentrations
(higher than 200 mM) show the formation of powder-like Bragg peaks associated with a hexagonal nanorod arrangement, which develops over the course of
tens of minutes. This isotropic self-assembly remarkably evolves into an anisotropic long range order upon shearing at rates between 2 and 5 s1 , indicating a
further shear-induced in-plane arrangement of the rods. This ordering, extending over macroscopic scales in the solutions, persists after the cessation of shear
but is destroyed by strong shear (rates higher than 50 s1 ). At lower CPyCl concentrations, no nanorod assembly is observed under either quiescent conditions
or steady shear, indicating the significance of the micelles in the nanoparticle ordering.
11:27AM F17.00002 Memory Dynamics in Cross-linked Actin Networks , DANIELLE SCHEFF, SAYANTAN
MAJUMDAR, MARGARET GARDEL, James Franck Institute, University of Chicago, dpt of Physics Cells demonstrate the remarkable ability to adapt to
mechanical stimuli through rearrangement of the actin cytoskeleton, a cross-linked network of actin filaments. In addition to its importance in cell biology,
understanding this mechanical response provides strategies for creation of novel materials. A recent study has demonstrated that applied stress can encode
mechanical memory in these networks through changes in network geometry, which gives rise to anisotropic shear response. Under later shear, the network is
stiffer in the direction of the previously applied stress. However, the dynamics behind the encoding of this memory are unknown. To address this question, we
explore the effect of varying either the rigidity of the cross-linkers or the length of actin filament on the time scales required for both memory encoding and
over which it later decays. While previous experiments saw only a long-lived memory, initial results suggest another mechanism where memories relax relatively
quickly. Overall, our study is crucial for understanding the process by which an external stress can impact network arrangement and thus the dynamics of
memory formation.
11:39AM F17.00003 Self-assembly kinetics of DNA functionalised liposomes1 , BM MOGNETTI, Physics

of Complex Systems and Statistical Mechanics, Universite Libre de Bruxelles (ULB), Belgium, SJ BACHMANN , Physics of Complex Systems and Statistical
Mechanics, ULB, Belgium, J KOTAR, L PAROLINI , BSS, Cavendish Lab, University of Cambridge, UK, M PETITZON , Physics of Complex Systems and
Statistical Mechanics, ULB, Belgium, P CICUTA, L DI MICHELE, BSS, Cavendish Lab, University of Cambridge, UK DNA has been largely used to program
state-dependent interactions between functionalised Brownian units resulting in responsive systems featuring complex phase behaviours. In this talk I will show
how DNA can also be used to control aggregation kinetics in systems of liposomes functionalised by three types of linkers that can simultaneously bind. In
doing so, I will present a general coarse-graining strategy that allows calculating the adhesion free energy between pairs of compliant units functionalised by
mobile binders. I will highlight the important role played by bilayer deformability and will calculate the free energy contribution due to the presence of complexes
made by more than two binders. Finally we will demonstrate the importance of explicitly accounting for the kinetics underlying ligand-receptor reactions when
studying large-scale self-assembly.
1 We acknowledge support from ULB, the Oppenheimer Fund, and the EPSRC Programme Grant CAPITALS No. EP/J017566/1.
11:51AM F17.00004 Active control of complex, multicomponent self-assembly processes , RE-
BECCA SCHULMAN, Johns Hopkins University The kinetics of many complex biological self-assembly processes such as cytoskeletal assembly are precisely
controlled by cells. Spatiotemporal control over rates of filament nucleation, growth and disassembly determine how self-assembly occurs and how the assembled
form changes over time. These reaction rates can be manipulated by changing the concentrations of the components needed for assembly by activating or
deactivating them. I will describe how we can use these principles to design driven self-assembly processes in which we assemble and disassemble multiple types
of components to create micron-scale networks of semiflexible filaments assembled from DNA. The same set of primitive components can be assembled into
many different, structures depending on the concentrations of different components and how designed, DNA-based chemical reaction networks manipulate these
concentrations over time. These chemical reaction networks can in turn interpret environmental stimuli to direct complex, multistage response. Such a system
is a laboratory for understanding complex active material behaviors, such as metamorphosis, self-healing or adaptation to the environment that are ubiquitous
in biological systems but difficult to quantitatively characterize or engineer.
12:27PM F17.00005 Dynamic, Directed Self-Assembly of Nanoparticles via Toggled Interac-

tions , ZACHARY SHERMAN, JAMES SWAN, Massachusetts Institute of Technology Crystals self-assembled from nanoparticles have useful properties
such as optical activity. During fabrication, gelation and glassification often leave these materials arrested in defective metastable states, a key difficulty
preventing adoption of self-assembled nanomaterials at scale. Dynamic, directed self-assembly processes in which interactions are actuated temporally, offer a
promising method to suppress kinetic arrest while accelerating growth of nanostructures. We show with simulation and theory how time-dependent, periodically
toggled interparticle interactions can avoid kinetic barriers and yield large crystalline domains for a dispersion of nanoparticles. The growth mechanism and
terminal structure are controlled by parameters of the toggling protocol, allowing for selection of processes that yield rapidly assembled, low defect crystals.
Though toggled self-assembly forms dissipative materials inherently out-of-equilibrium, its outcome is predicted by a nonequilibrium thermodynamic theory,
requiring equality of time-averaged pressure and chemical potential in coexisting phases of the dispersion. The predicted phase behavior agrees with that from
simulations. We also present kinetic models to predict the rate of crystallization for several observed growth mechanisms.
12:39PM F17.00006 Microscale Mechanics of Actin Networks During Dynamic Assembly and
Dissociation1 , BEKELE GURMESSA, RAE ROBERTSON-ANDERSON, Univ of San Diego, JENNIFER ROSS, University of Massachusetts, DAN
NGUYEN, OMAR SALEH, University of California, Santa Barbara Actin is one of the key components of the cytoskeleton, enabling cells to move and divide
while maintaining shape by dynamic polymerization, dissociation and crosslinking. Actin polymerization and network formation is driven by ATP hydrolysis
and varies depending on the concentrations of actin monomers and crosslinking proteins. The viscoelastic properties of steady-state actin networks have
been well-characterized, yet the mechanical properties of these non-equilibrium systems during dynamic assembly and disassembly remain to be understood.
We use semipermeable microfluidic devices to induce in situ dissolution and re-polymerization of entangled and crosslinked actin networks, by varying ATP
concentrations in real-time, while measuring the mechanical properties during disassembly and re-assembly. We use optical tweezers to sinusoidally oscillate
embedded microspheres and measure the resulting force at set time-intervals and in different regions of the network during cyclic assembly/disassembly. We
determine the time-dependent viscoelastic properties of non-equilibrium network intermediates and the reproducibility and homogeneity of network formation
and dissolution. Results inform the role that cytoskeleton reorganization plays in the dynamic multifunctional mechanics of cells.
1 NSF CAREER Award (DMR-1255446) and a Scialog Collaborative Innovation Award funded by Research Corporation for Scientific Advancement
(grant no. 24192)
12:51PM F17.00007 Liquid droplets of cross-linked actin filaments , KIMBERLY WEIRICH, James Franck
Institute, University of Chicago, SHILADITYA BANERJEE, James Franck Institute, University of Chicago and Physics, University College London, KINJAL
DASBISWAS, SURIYANARAYAN VAIKUNTANATHAN, MARGARET GARDEL, James Franck Institute, University of Chicago Soft materials constructed
from biomolecules self-assemble into a myriad of structures that work in concert to support cell physiology. One critical soft material is the actin cytoskeleton, a
viscoelastic gel composed of cross-linked actin filaments. Although actin networks are primarily known for their elastic properties, which are crucial to regulating
cell mechanics, the viscous behavior has been theorized to enable shape changes and flows. We experimentally demonstrate a fluid phase of cross-linked actin,
where cross-linker condenses dilute short actin filaments into spindle-shaped droplets, or tactoids. Tactoids have shape dynamics consistent with a continuum
model of liquid crystal droplets. The cross-linker, which acts as a long range attractive interaction, analogous to molecular cohesion, controls the tactoid shape
and dynamics, which reports on the liquids interfacial tension and viscosity. We investigate how the cross-linker properties and filament length influence the
liquid properties. These results demonstrate a novel mechanism to control organization of the actin cytoskeleton and provide insight into design principles for
complex, macromolecular liquid phases.
1:03PM F17.00008 Understanding electrostatic trapping of nanoparticles , HUANXIN WU, ERIK LUIJTEN,
Northwestern University In electrostatic trapping, nanoparticles are polarized by the nonuniform electric field between two nanoelectrodes. The resulting
dielectrophoretic (DEP) force attracts the nanoparticles to locations where the field is maximum or minimum, depending on the nanoparticle permittivity.
Coarse-grained molecular dynamics simulations are often used to study such electrokinetic effects, but face the challenge of fully resolving the polarization
charges and DEP forces. We extend the iterative dielectric solver developed by Barros and Luijten [Phys. Rev. Lett. 113, 017801 (2014)] to simultaneously
compute the polarization of both equipotential surfaces and dielectric objects. We apply our new algorithm to study the electrostatic trapping of nanoparticles
with polarization effects resolved dynamically throughout the simulation. This method represents a new tool for design and study of collective motion of
nanoparticles in DEP self-assembly.
1:15PM F17.00009 Non-equilibrium pseudo-crystal bandgap structures , NICOLAS BACHELARD, CHAD

ROPP, YUAN WANG, XIANG ZHANG, UC Berkeley Crystalline structures possess the ability to shape wave propagation, for example, through the
formation of bandgaps. Such structures might be obtained either by top-down fabrication or by static self-assembly processes. However, these structures arise
at thermodynamic equilibrium and are inherently rigid and, thus, difficult to reconfigure. Less rigid structures are obtained far from equilibrium through the
continuous input of energy, which is collectively dissipated by the system and leads to spontaneous organization. Because of their many degrees of freedom,
non-equilibrium structures are typically difficult to achieve artificially over large ranges. Here, we report the realization of a non-equilibrium bandgap structure
composed of particles moving along a waveguide, driven by a coherent field. We observe the dynamic attraction of the particles towards a pseudo-crystalline
order defined by many equivalent configurations. For an arbitrarily large set of particles, we analytically demonstrate the existence a unique phase distribution
at steady state, which corresponds to the emergence of a transmission bandgap with an edge locked to . This work opens avenues for the realization of
out-of-equilibrium bandgap structures, which can be dynamically self-assembled and reconfigured on-command at any scales.
1:27PM F17.00010 Guiding nanocrystal organization within mesoscale lipid thin-film
templates1 , DYLAN STEER, YOU ZHAI, NURI OH, MOONSUB SHIM, CECILIA LEAL, Univ of Illinois - Urbana Recently a great deal of in-
terest has been established in the cooperative intermolecular interactions in hard and soft meso-structured composite materials. Much of this research has
focused on the effects of nanoparticle incorporation into block copolymers that otherwise self-assemble into periodic mesostructures through microphase sep-
aration. Through careful selection of the polymer components the nanoparticles can be directed to also microphase separate and therefore exhibit symmetry
induced by the block copolymers. Such systems are promising for enabling the organization of nanoparticle superstructures. Although this is useful in many
applications such as in bottom-up assembly of opti-electronic materials, most of these applications would benefit from interplay between structure and dynamics.
Much like block-copolymers, lipids can self-assembly into a variety of structures with 1D lamellar, 2D Hexagonal, and 3D cubic symmetry. However, unlike
block-copolymers phase stabilization and conversion from one geometry to another happens under a minute. We will show our recent efforts into using lipid thin
films to guide the assembly of nanoparticle superstructures resembling those displayed by lipid polymorphs and how they distort lipid equilibrium phase behavior.
1 Funding from the Office of Naval Research
1:39PM F17.00011 Hybrid films with phase-separated domains: A new class of functional
materials1 , MINJEE KANG, CECILIA LEAL, Univ of Illinois - Urbana The cell membrane is highly compartmentalized over micro-and nano scale.
The compartmentalized domains play an important role in regulating the diffusion and distribution of species within and across the membrane. In this work, we
introduced nanoscale heterogeneities into lipid films for the purpose of developing nature-mimicking phase-separated materials. The mixtures of phospholipids
and amphiphilic block copolymers self-assemble into supported 1D multi-bilayers. We observed that in each lamella, mixtures of lipid and polymer phase-separate
into domains that differ in their composition akin to sub-phases in cholesterol-containing lipid bilayers. Interestingly, we found evidence that like-domains are
in registry across multilayers, making phase separation three-dimensional. To exploit such distinctive domain structure for surface-mediated drug delivery, we
incorporated pharmaceutical molecules into the films. The drug release study revealed that the presence of domains in hybrid films modifies the diffusion
pathways of drugs that become confined within phase-separated domains. A comprehensive domain structure coupled with drug diffusion pathways in films will
be presented, offering new perspectives in designing a thin-film matrix system for controlled drug delivery.
1 This work was supported by the National Science Foundation under grant no. DMR-1554435.
1:51PM F17.00012 Computational and theoretical modeling of pH and flow effects on the early-
stage non-equilibrium self-assembly of optoelectronic peptides1 , RACHAEL MANSBACH, ANDREW FERGUSON,
Univ of Illinois - Urbana Self-assembling -conjugated peptides are attractive candidates for the fabrication of bioelectronic materials possessing optoelectronic
properties due to electron delocalization over the conjugated peptide groups. We present a computational and theoretical study of an experimentally-realized
optoelectronic peptide that displays triggerable assembly in low pH to resolve the microscopic effects of flow and pH on the non-equilibrium morphology and
kinetics of assembly. Using a combination of molecular dynamics simulations and hydrodynamic modeling, we quantify the time and length scales at which
convective flows employed in directed assembly compete with microscopic diffusion to influence assembly. We also show that there is a critical pH below
which aggregation proceeds irreversibly, and quantify the relationship between pH, charge density, and aggregate size. Our work provides new fundamental
understanding of pH and flow of non-equilibrium -conjugated peptide assembly, and lays the groundwork for the rational manipulation of environmental
conditions and peptide chemistry to control assembly and the attendant emergent optoelectronic properties.
1 This
work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award DE-SC0011847, and by the
Computational Science and Engineering Fellowship from the University of Illinois at Urbana-Champaign
2:03PM F17.00013 Molecular Simulation of Flow-Enhanced Crystal Nucleation in Alkane

Melts , DAVID NICHOLSON, GREGORY RUTLEDGE, Massachusetts Inst of Tech-MIT Under typical processing conditions, the crystallization of
polymer materials occurs far from equilibrium. In particular, the application of a flow field is known to drastically accelerate the kinetics of crystallization, and in
turn alter the morphology and properties of the resulting material. It remains a significant challenge to establish the processing-structure-property relationships
associated with crystallization under flow. Non-equilibrium molecular dynamics simulation has proven to be a useful investigative tool for the study of the early
stages of flow-induced crystallization, known as flow-enhanced nucleation. Using this technique, nucleation studies were performed under shear and uniaxial
extension for monodisperse melts of short (C20) and long (C150) alkanes, as well as for bimodal mixtures composed of both short and long chains. Through
the application of a mean first-passage time-based analysis method, the effect of flow on the nucleation kinetics was quantified and classified in terms of an
increase in the driving force for crystallization, reflected in the reduction of the free energy barrier, as well as a diffusive enhancement, reflected in the increase
of the monomer attachment pre-factor. In bimodal blends with C150 fractions of 3-9 wt% chains, a drastic acceleration in the nucleation kinetics relative to
monodisperse C20 was observed for strain rates intermediate to the inverse Rouse times of C20 and C150. For this range of strain rates, the long chains were
found to preferentially participate in the formation of small clusters, and therefore serve as templates for the crystallization of the short chain fraction.

Session F18 DPOLY: Padden Award Symposium 277 - Darrin Pochan, University of Delaware
11:15AM F18.00001 Elastocapillarity in Soft Matter: From Wetting and Adhesion to Interface
Reinforcement , ZHEN CAO, ANDREY DOBRYNIN, University of Akron Elastocapillarity, the fine interplay between capillary and elastic forces,
determines contact phenomena in soft matter at micro- and nano-scales. Using a combination of the molecular dynamics (MD) simulations and theoretical
calculations, we developed a unifying model able to describe a wetting-like and adhesion-like contact between a particle and substrate. In the framework of this
model a deformation of a particle or substrate is a universal function of the elastocapilliary number /G a, where and G are effective surface tension
and effective shear modulus of the particle/substrate system, and ais a radius of contact. In the adhesion regime the elastocapillary number is smaller than
unity, while in the wetting regime this parameter is larger than unity. This approach was extended to elucidate conditions of interface reinforcement between
soft materials by nanoparticles. The prediction of the model were confirmed by MD simulations showing that the work required for separation of two gels glued
together by nanoparticles could be up to 10 times larger than the work of adhesion between two neat gel surfaces.
11:27AM F18.00002 Light-responsive viscoelastic timescales in bio-inspired metal-coordinate
supramolecular hydrogel mechanics , SCOTT GRINDY, NIELS HOLTEN-ANDERSEN, Massachusetts Inst of Tech-MIT Stimuli-
responsive hydrogels are currently an active subject of research for biological structural applications such as adhesives. Conventional, covalently crosslinked
hydrogels are typically too weak to function mechanically, so researchers have used dynamic and reversible crosslinks in attempts to improve mechanical
performance. Recently, we showed that, in a PEG-based hydrogel crosslinked by bio-inspired Histidine:M2+ coordinate bonds, the characteristic mechanical
relaxation timescale can be controlled by selecting the transition metal ion acting as the crosslink center and that by using mixed transition metals, we are able to
design hydrogels with multiple hierarchical relaxation timescales while controlling the magnitude of the timescales by varying the relative metal concentrations.
This platform of PEG-His hydrogels represents a straightforward method for creating hydrogel materials with precisely-engineered viscoelastic energy dissipation
properties. Here, we expand on this platform by exploiting the chemistry of metal-coordinate complexes to create hydrogels with UV-responsive viscoelastic
properties, where the oxidation state of the transition metal can be altered using UV light. Careful selection of the metal ion crosslinks and UV exposure allows
a diverse set of (pre-UV properties) - (post-UV properties) pairs. Such a precise level of control over hierarchal energy dissipation modes enables optimization
of hydrogel mechanics for a wide array of loading contexts.
11:39AM F18.00003 Morphology Control and Interfacial Activity Study of Semi-Crystalline

Graft Copolymers , HYEONG JUN KIM, JIN-SEONG KIM, YOUNGKWON KIM, KAIST, RYAN HAYWARD, UMASS AMHERST, BUMJOON KIM,
KAIST Self-assembly of copolymers containing conjugated segments has been considered a promising approach to achieve desirable nanostructures for efficient
organic electronics. Most conjugated polymers, however, often exhibit a high degree of crystallinity, which significantly increases the complexity of their phase
behaviors. Here, we explored graft-copolymer architectures with conjugated polymer backbones to regulate self-assembly. A series of poly(3-hexylthiophene)
(P3HT) based graft copolymers were prepared, and the effectiveness of the graft architectures was demonstrated by comparing with the corresponding block
copolymers. We found that: 1) crystallization of P3HT was suppressed in a tunable fashion due to steric hindrance from grafted chains, leading to production of
thermally annealed well-ordered nanostructures; 2) graft architectures accumulate at the of P3HT/fullerene interface in bulk heterojunction solar cells, resulting
in higher thermal and mechanical; and 3) grafting of hydrophilic side chains with high areal chain densities on P3HT crystals allowed for stable dispersion in
aqueous solvent, enabling fabrication of green-solvent processable conjugated polymer devices.
11:51AM F18.00004 Study of the Air-Water Interfacial Behavior of Block Polymer Micelles:
Toward Rational Design of Polymer Lung Surfactants , HYUN CHANG KIM, YOU-YEON WON, Purdue University
Lung surfactants play a critical role in the lungs ability to process air by lowering alveolar surface tension. For potential lung surfactant applications, we have
been testing a wide range of block copolymer micelles to identify candidate materials that are capable of replicating the surface-tension-lowering properties
of natural lung surfactants. This talk will discuss the results obtained from two representative systems: aqueous micelles formed by PLGA-PEG and PS-PEG
block polymers. Water-spread PLGA-PEG micelles form stable monolayers at the air-water interface. However, PLGA-PEG micelles are not strongly bound to
the air-water interface, and thus unable to produce low surface tension (<about 10 mN/m) at high compression. Experiments suggest that the tendency of
PLGA-PEG micelles to submerge into the water subphase is controlled by such parameters as the molecular weight and grafting density of the PEG brush chains,
and the curvature of the PEG grafting surface. This behavior can be precisely modeled by the Daoud-Cotton theory. In contrast, we found that water-spread
PS-PEG micelles are typically completely pinned to the air-water interface, and thus are able to produce an extremely low surface tension (close to 0 mN/m)
at high compression. The exact origin of this behavior is not understood yet. We suspect that the PEG brush chains in PS-PEG micelles are less hydrated than
in ordinary PEG brush situations, prohibiting the micelles from submerging into the aqueous phase. Transverse proton NMR relaxation measurements support
this explanation.
12:03PM F18.00005 Large strain deformation behavior of polymeric gels in shear- and cavita-
tion rheology , SEYED MEYSAM HASHEMNEJAD, SANTANU KUNDU, Mississippi State University Polymeric gels are used in many applications
including in biomedical and in food industries. Investigation of mechanical responses of swollen polymer gels and linking that to the polymer chain dynamics are
of significant interest. Here, large strain deformation behavior of two different gel systems and with different network architecture will be presented. We consider
biologically relevant polysaccharide hydrogels, formed through ionic and covalent crosslinking, and physically associating triblock copolymer gels in a midblock
selective solvent. Gels with similar low-strain shear modulus display distinctly different non-linear rheological behavior in large strain shear deformation. Both
these gels display strain-stiffening behavior in shear-deformation prior to macroscopic fracture of the network, however, only the alginate gels display negative
normal stress. The cavitation rheology data show that the critical pressure for cavitation is higher for alginate gels than that observed for triblock gels. These
distinctly different large-strain deformation behavior has been related to the gel network structure, as alginate chains are much stiffer than the triblock polymer
chains.
12:15PM F18.00006 Negative Transference Numbers in Polymer Electrolytes , DANIELLE PESKO,

KSENIA TIMACHOVA, NITASH BALSARA, University of California, Berkeley Energy density and safety of conventional lithium-ion batteries is limited by
the use of flammable organic liquids as a solvent for lithium salts. Polymer electrolytes have the potential to address both limitations. The poor performance
of batteries with polymer electrolytes is generally attributed to low ionic conductivity. The purpose of our work is to show that another transport property, the
cation transference number, t+, of polymer electrolytes is fundamentally different from that of conventional electrolytes. Our experimental approach, based on
concentrated solution theory, indicates that t+ of mixtures of poly(ethylene oxide) and LiTFSI salt are negative over most of the accessible concentration window.
In contrast, approaches based on dilute solution theory suggest that t+ in the same system is positive. In addition to presenting a new approach for determining
t+, we also present data obtained from the steady-state current method, pulsed-field-gradient NMR, and the current-interrupt method. Discrepancies between
different approaches are resolved. Our work implies that in the absence of concentration gradients, the net fluxes of both cations and anions are directed toward
the positive electrode. Conventional liquid electrolytes do not suffer from this constraint.
12:27PM F18.00007 Investigating Kinetic Pathways During Solvent Vapor Annealing with
Soft Shear via In Situ Small-Angle Neutron Scattering , CAMERON SHELTON, University of Delaware, RONALD JONES,
National Institute of Standards and Technology, THOMAS EPPS, University of Delaware Solvent vapor annealing with soft shear (SVA-SS) is a block
polymer (BP) thin film annealing technique that directionally aligns nanostructures by exploiting solvent swelling/deswelling differences between the film and a
polydimethylsiloxane (PDMS) pad adhered to the free surface. Although studies have demonstrated the potential of SVA-SS to generate well-aligned domains,
the restructuring mechanism and effect of key parameters requires investigation to improve control over self-assembly. In this work, we conducted in situ small-
angle neutron scattering experiments to explore the kinetic pathways of nanostructure alignment of poly(d-styrene-b-isoprene-b-d-styrene) thin films during
SVA-SS. We compared results to SVA (without shear) and determined that alignment occurred through domain breakup and reformation initiated by PDMS
swelling and deswelling, respectively. Additionally, changes in parameters such as PDMS elasticity and deswell rate resulted in nonlinear trends in domain
directionality and ordering that were not apparent by small-area atomic force microscopy analysis. By relating the key thermodynamic effects to measured
kinetic pathways for alignment, we have generated a more optimized approach to direct BP thin film self-assembly using SVA-SS.
12:39PM F18.00008 Chain Fodling Patterns of Semicrystalline Polymer Fromed via Different
Crystallization Pathways: Roles of Chain Network , SHICHEN YUAN, TOSHIKAZU MIYOSHI, Univ of Akron Crystallization
of polymer chains has been a debatable matter due to a lack of experimental techniques to access chain-level structure during and after crystallization. Our
group developed a novel strategy to trace chain trajectory of isotope labeled polymer chains by 13 C-13 C Double Quantum (DQ) NMR. Isotactic-polypropylene
(iPP) shows polymorph depending on crystallization kinetics, and metastable mesomorphic and forms experience phase transitions into stable form via
melting and re-crystallization by increasing temperature. In this study, we investigated chain trajectory of iPP in metastable crystalline forms obtained by
rapid quenching, nuclear agent, stable forms obtained via phase transition from metastable forms and quiescent crystallization from the melt. Comparing
experimental DQ buildup curves with spin-dynamics simulation, it was revealed that and mesomorphic forms adopt adjacent re-entry cluster with average
folding number of 4-5, which are very close to that in the stable form after phase transition and in the melt-grown crystals. The results indicate that available
kinetics does not influence average folding number during crystallization, and that invariance of chain network dominate chain-folding process.
12:51PM F18.00009 Distinct Thermophysical and Interfacial Properties Associated with Low
Molecular Weight Cyclic Polystyrene in Bulk and Confined States: Tg and Fragility1 , LANHE
ZHANG, Northwestern University, RAVINDER ELUPULA, SCOTT GRAYSON, Tulane University, JOHN TORKELSON, Northwestern University Cyclic
or ring polymers represent an exciting class of topologically distinctive polymers. The influence of end-to-end tethering and the unusual conformational
properties associated with cyclic topologies have led to polymer dynamics significantly different from the linear counterpart. Bulk cyclic polystyrene (c-PS)
exhibits very weak Tg - and fragility-molecular weight (MW) dependences compared to linear PS. In stark contrast to the substantial Tg -confinement effects in
linear PS, a nearly completely suppressed confinement effect is discovered in low MW c-PS. The cyclic topology strongly restricts polymer-substrate interactions.
Therefore, the near elimination of the Tg -confinement effect in c-PS originates mainly from a very weak perturbation to Tg near the free surface. Upon nanoscale
confinement, linear PS films have been shown to have significantly reduced fragility compared to bulk. Despite having similar bulk fragility as high MW linear
PS, low MW c-PS films show major suppression in fragility reduction with decreasing thickness. Due to a lack of chain ends, properties associated with the ring
structure are not prone to be perturbed by either MW reduction or confinement. This result indicates a strong correlation between the susceptibility of fragility
perturbation and the susceptibility of Tg perturbation, caused by chain topology and/or by confinement.
1 This work was supported by The Dow Chemical Company, a McCormick School of Engineering Fellowship, and the NSF
1:03PM F18.00010 Effects of chain stiffness on the performance of conjugated polymers , WENLIN
ZHANG, ENRIQUE GOMEZ, SCOTT MILNER, Pennsylvania State University Conjugated polymers, though still outperformed by their inorganic counterparts,
are promising materials for flexible electronics, including field-effect transistors and solar cells. In order to design new materials and optimize existing polymers, we
want to establish concrete links between chain properties, structural order, and electronic properties. Here we emphasize that a fundamental chain parameter, the
persistence length, which characterizes the bending stiffness of chain backbones, is critical to the performance of conjugated polymers. The backbone stiffness
affects not only chain conformations, but also configurational order for semiflexible chains. Using molecular dynamics simulations and analytical theories, we
demonstrate that chain stiffness, together with the nematic interactions between backbone moieties, governs nematic phase behaviors and molecular packing at
interfaces for conjugated polymers. The structural order, as a function of chain stiffness, in turn enhances charge transport. Because we can efficiently predict
persistence lengths, liquid crystallinity, and interfacial ordering based on chemical structures, our overall work can help screen novel semiconducting polymers
for high performance electronic devices.
1:15PM F18.00011 Invariant fast surface diffusion on ultra-stable and aged molecular glasses1 ,
YUE ZHANG, ZAHRA FAKHRAAI, University of Pennsylvania Recent studies have reported surface diffusion on molecular glasses to be orders of magnitude
faster than bulk diffusion with a lower activation barrier. The enhanced surface mobility is hypothesized to be responsible for the ultra-stable glass formation by
physical vapor deposition. Here in this study, we directly measure the surface diffusion on ultra-stable glasses using tobacco mosaic virus as probe particle to
test this hypothesis. Surface diffusion is also measured on physically aged and ordinary liquid-quenched glasses as a comparison. At two measuring temperatures
below bulk glass transition temperature Tg , the surface diffusion coefficients remain invariant on these glasses regardless of orders of magnitude of variations in
their bulk relaxation dynamics. Our results suggest that the fast surface diffusion is decoupled from the bulk relaxation dynamics when measured below Tg .
1 This work was funded by NSF CAREER award, grant number DMR-1350044.

Session F19 DCOMP DCMP: DCOMP Metropolis Award Session: Electric Polarization and
Novel Routes to Ferroelectricity 278-279 - David Vanderbilt, Rutgers University
11:15AM F19.00001 The theory of polarization: From its origins to the modern day , RAFFAELE
RESTA, Physics Dept, Univ. of Trieste Textbooks define macroscopic polarization P as the dipole of a bounded sample, divided by its volume, in the
large sample limit. When instead we address unbounded samples within periodic boundary conditions (PBCs) the above definition cannot be adopted. The
breakthrough came 25 years ago, when the focus was shifted from P itself to adiabatic changes in P, and it was soon realized that such changes take the
form of a Berry phase of the electronic wavefunction. Even P itself can be defined, but it is not a vector: it is a lattice. Such exotic feature has outstanding
physical consequences. For instance for an insulating centrosymmetric polymer P is a Z2 invariant: either P=e/2 mod e, or P=0 mod e: the Z2 class depends
on the bulk, while the mod value depends on actual termination of the bounded sample. Besides P, other quantum-mechanical observables are based on
the bare position r, which is not a legitimate operator within PBCs: foremost among them is orbital magnetization M. Here I express such observables in
terms of a projected position operator r, which is legitimate for both bounded and unbounded samples, and yields very compact expressions for the relevant
PBCs formulae. Besides P and M, I will also express in terms of r the anomalous Hall conductivity (for insulators and metals), and the Marzari-Vanderbilt
gauge-invariant quadratic spread.
11:51AM F19.00002 Multiscale Simulations of Dynamics of Ferroelectric Domains1 , SHI LIU,
Geophysical Laboratory, Carnegie Institution for Science Ferroelectrics with switchable polarization have many important technological applications, which
heavily rely on the interactions between the polarization and external perturbations. Understanding the dynamical response of ferroelectric materials is crucial
for the discovery and development of new design principles and engineering strategies for optimized and breakthrough applications of ferroelectrics. We
developed a multiscale computational approach that combines methods at different length and time scales to elucidate the connection between local structures,
domain dynamics, and macroscopic finite-temperature properties of ferroelectrics. We started from first-principles calculations of ferroelectrics to build a model
interatomic potential, enabling large-scale molecular dynamics (MD) simulations. The atomistic insights of nucleation and growth at the domain wall obtained
from MD were then incorporated into a continuum model within the framework of Landau-Ginzburg-Devonshire theory. This progressive theoretical framework
allows for the first time an efficient and accurate estimation of macroscopic properties such as the coercive field for a broad range of ferroelectrics from
first-principles. 2 This multiscale approach has also been applied to explore the effect of dipolar defects on ferroelectric switching and to understand the origin
of giant electro-strain coupling.
1 ONR, NSF, Carnegie Institution for Science

2 S. Liu, I. Grinberg, and A. M. Rappe, Nature, 534, 360-363 (2016)
12:27PM F19.00003 Theory of hyperferroelectrics , KEVIN F. GARRITY, NIST - Natl Inst of Stds & Tech Typical
proper ferroelectrics are unable to polarize normal to a surface or interface if the resulting depolarization field is unscreened. However, there is no fundamental
principle that enforces this behavior. This talk will introduce and review recent progress in the field of hyperferroelectrics, a new class of proper ferroelectrics that
polarize even when the depolarization field is unscreened (D = 0 electrostatic boundary conditions). Hyperferroelectrics display a variety of properties that differ
from typical ferroelectrics, including unstable longitudinal optic (LO) phonon modes, a qualitatively different electric equation of state, and unusual dielectric
behavior. These properties may enable useful functionalities like single layer ferroelectric films as well as head-to-head and tail-to-tail domain walls. In this talk,
I will introduce the theory of hyperferroelectrics as seen in ABC semiconducting ferroelectrics and ferroelectric superlattices. Then, I will consider recently
proposed materials realizations of hyperferroelectrics, including in SrNb6 O16 , which was identified in a high-throughput search for new ferroelectrics. I will also
briefly discuss the behavior of hyperferroelectrics with strong spin-orbit coupling, which enables a persistent and reversible coupling between the polarization
and electronic properties like the Rashba effect and even topological states.
1:03PM F19.00004 Polarization activated by Jahn-Teller distortions in perovskites and vice

versa1 , PHILIPPE GHOSEZ, University of Liege Although prototypical ferroelectrics such as BaTiO3 and PbTiO3 belong to the family of ABO3
perovskite compounds, relatively few perovskite oxides are in fact ferroelectrics. Some years ago, a new type of improper ferroelectricity nowadays referred
to as hybrid improper ferroelectricity has been discovered in layered perovskites, highlighting an alternative mechanism to achieve ferroelectricity in this
family of compounds. In hybrid improper ferroelectrics, the polarization is activated by the appearance of a combination of two independent non-polar atomic
distortions. So far, most efforts have focused on systems in which these non-polar distortions are anti-ferrodistortive rotation motions of the oxygen cages. In
this talk, I will show that, in some systems, polarization can alternatively be activated by non-polar Jahn-Teller distortions or, vice versa, Jahn-Teller distortions
can be activated by the polarization. This will be exemplified both in layered and bulk perovskites. In these systems, the intimate coupling between polarization
and Jahn-Teller distortions is not only of academic interest but reveals also a promising pathway to achieve electric control of the electronic properties.
1 Work supported by FRS-FNRS project HiT4FiT and ARC project AIMED.
1:39PM F19.00005 Control of octahedral rotations for the design of largely enhanced ferro-
electricity and related functionalities in perovskites , XIFAN WU, Physics Department, Temple University Ferroelectric
polarization in perovskite materials is closely associated with the pattern of its oxygen octahedral rotations, which are common structural distortions in per-
ovskites. The oxygen rotation pattern in BiFeO3 with R3C symmetry promotes large electric polarization. On the contrary, oxygen rotation pattern in CaTiO3
of Pbnm symmetry strongly suppresses the ferroelectricity. For many CaTiO3 -like perovskites, the BiFeO3 -like structure is a metastable phase. Our Landau
phenomenological theory reveals that the stability of either a CaTiO3 -like or a BiFeO3 -like structure in perovskite is sensitively dependent on the structural
distortions, which could be effectively adjusted by material engineering approaches and external stimulus. Here, we report the stabilization of the highly-polar
BiFeO3 -like phase in nonpolar orthorhombic perovskites based on interface engineering, epitaxial strain, applied electric fields etc. Our results suggest that
a large number of perovskites with the CaTiO3 structure type, which include many magnetic representatives, are now good candidates as novel highly-polar
multiferroic materials.

Session F20 DCMP GMAG: URu2Si2 and Other Actinides 280 - Pegor Aynajian, SUNY Binghamton
11:15AM F20.00001 Collective Modes in the Hidden Ordered Phase of URu2Si21 , PETER RISEBOR-
OUGH, Temple University We examine the form of the collective modes expected for a spin-dependent orbital density wave phase of the Under screened
Anderson Lattice Model, which has been proposed as describing the Hidden Ordered Phase of URu2Si2. We discuss the magnetic field dependence of the phase
diagram and the magnetic nematicity that occurs be low the HO transition. We calculate the collective modes associated with the HO phase transition and
discuss possible experimental consequences.
1 This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Materials Science through award DE-FG02-01ER45872
11:27AM F20.00002 Non-Equilibrium Effects on the Hidden Order of Microstructured

URu2 Si2 1 , LAUREL E WINTER, LANL/NHMFL, PHILIP J. W. MOLL, Max Planck Institute for Chemical Physics of Solids, B. J. RAMSHAW,
Cornell University, ARKADY SHEKHTER, NHMFL/FSU, N. HARRISON, LANL/NHMFL, ERIC D. BAUER, LANL, ROSS D. MCDONALD, LANL/NHMFL
Despite extensive studies on the heavy-fermion URu2 Si2 , the order parameter associated with the hidden order state has yet to be established. It is known,
however that the hidden order can be suppressed with pressure and high magnetic fields, which results in the development of antiferromagnetism, and the real-
ization of a polarized state respectively. Focused Ion Beam lithography (FIB) of URu2 Si2 has enabled high magnetic field observation of quantum oscillations in
the resistance, indicating the preservation of sample quality to micron scale structures. These recent advances in FIB lithography have enabled the application
of unprecedented electric fields while minimizing the effects of Joule heating in highly conductive metals at cryogenic temperatures. To this end, we have been
able to create the necessary sample geometry to study the effect of an electric field upon hidden order in magnetic fields up to 15 T. Preliminary results suggest
that above a characteristic threshold electric field, hidden order is suppressed revealing a state with similar magnetoresistive properties to the Kondo lattice in
the absence of hidden order.
1 Work supported by US Dept. of Energy through LANL/LDRD Program and G.T. Seaborg Institute, as well as NSF DMR-1157490 and the State of
Florida.
11:39AM F20.00003 Metamagnetism in the electron-doped chemical substitution series
URu2 Si2x Px. 1 , MARK WARTENBE, Florida State Univ, ANDREW GALLAGHER , KUAN-WEN CHEN , NHMFL, FSU, ROSS MCDONALD,
NHMFL, LANL, GREG BOEBINGER, RYAN BAUMBACH, NHMFL, FSU The heavy fermion intermetallic URu2 Si2 exhibits a rich variety of phenomena,
including a transition into an unknown broken symmetry state (hidden-order) below the temperature T0 = 17.5 K, deviations from Fermi liquid behavior,
and unconventional superconductivity below Tc = 1.4 K. The substitution series URu2 Si2x Px was recently synthesized for the first time, where Si P
substitution simultaneously induces a small chemical pressure and causes electronic tuning, resulting in a T x phase diagram that includes hidden order (x
<0.03), a no-order Kondo lattice (0.03 <x<0.26), and antiferromagnetism (0.26 <x<0.5). We report magnetoresistance and magnetization studies in pulsed
magnetic fields up to H = 65 T that reveal breakdown of the Kondo lattice and several high field ordered states, which vary with x. We discuss these results
in terms of their relationship to the suppression of hidden order towards zero temperature and the breakdown of the Kondo lattice in high magnetic fields, and
compare related metamagnetic correlated electron materials.
1 This work was supported by NSF/DMR-0084173. A portion of this work was supported by the NHMFL User Collaboration Grant Program (UCGP).
11:51AM F20.00004 Magnetic Correlations in URu2 Si2 under Chemical and Hydrostatic Pres-
sure , TRAVIS WILLIAMS, ADAM ACZEL, Oak Ridge National Laboratory, COLLIN BROHOLM, Johns Hopkins University, WILLIAM BUYERS, Chalk River
Laboratories, JUSCELINO LEAO, NIST Center for Neutron Research, GRAEME LUKE, McMaster University, JOSE RODRIGUEZ-RIVIERA, NIST Center for
Neutron Research, MATTHEW STONE, Oak Ridge National Laboratory, MURRAY WILSON, McMaster University, ZAHRA YAMANI, Chalk River Laboratories
URu2 Si2 has been an intense area of study for the last 30 years due to a mysterious hidden order phase that appears below T0 = 17.5 K. The hidden order
phase has been shown to be extremely sensitive to perturbations, being destroyed quickly by the application of a magnetic field, hydrostatic or uniaxial pressure,
and chemical doping. While attempting to understand the properties of URu2 Si2 , neutron scattering has found spin correlations that are intimately related
to this hidden order phase and which are also suppressed with these perturbations. Here, I will outline some recent neutron scattering work to study these
correlations in two exceptional cases where the hidden order phase is enhanced: hydrostatic pressure and chemical pressure using Fe- and Os-doping. In both
of these cases, T0 increases before an antiferromagnetic phase emerges. By performing a careful analysis of the neutron data, we show that these two phases
are much more related than had been previously appreciated. This implies that the hidden order is likely compatible with an antiferromagnetic ground state,
placing constraints on the nature of the missing order parameter.
12:03PM F20.00005 Optical PumpProbe Study of URu2x Fex Si2 Single Crystals1 , PETER KISSIN,
VERNER K. THORSMLLE, SHENG RAN, M. BRIAN MAPLE, RICHARD D. AVERITT, Department of Physics, University of California, San Diego
We study ultrafast quasiparticle relaxation dynamics near the Fermi Energy EF in URu2x Fex Si2 single crystals using optical pump probe spectroscopy.
URu2x Fex Si2 is a heavy fermion compound that undergoes a low temperature first order phase transition between an enigmatic Hidden Order (HO) phase and
a Large Moment Antiferromagnetic (LMAFM) phase with increasing Fe concentration, mimicking the effects of hydrostatic pressure. The quasiparticle relaxation
dynamics depend strongly on temperature and excitation density, highlighting a marked sensitivity to gaps in the density of states. In agreement with previous
measurements , a clear dependence of the dynamics on the hybridization gap and the HO gap is observed. Additionally, the quasiparticle dynamics evolve as the
LMAFM phase is approached with Fe substitution. Furthermore, the onset of gapinfluenced dynamics occurs above the bulk transition temperatures for crystals
on both sides of the HO/LMAFM phase boundary. In this presentation, we compare our findings to other experiments that exhibit HO/LMAFM physics above
the transition temperature and provide a preliminary interpretation of our data.
1 This
research is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Science under Award Number DE-FG02-
09ER46643.
12:15PM F20.00006 Enhancement of hidden order and antiferromagnetism in Fe and Os sub-

stituted URu2 Si2 under pressure.1 , CHRISTIAN WOLOWIEC, NORAVEE KANCHANAVATEE, KEVIN HUANG, SHENG RAN, M.
BRIAN MAPLE, Univ of California - San Diego We present electrical resistivity measurements made under pressure for the Fe and Os substituted URu2 Si2 .
The parent compound URu2 Si2 exhibits a hidden order (HO) phase below T0 = 17.5 K at ambient pressure. A phase transition from HO to a large moment
antiferromagnetic (LMAFM) phase is induced by applying pressure P or by substituting Fe or Os for Ru ions. While the substitution of smaller Fe ions reduces
the unit cell volume thus creating a positive chemical pressure Pch , the substitution of larger Os ions results in a negative Pch . As Fe concentration (x) is
increased, the critical pressure Pc forcing the HO to LMAFM phase transition is reduced from 1.4 GPa at x = 0 to 0 GPa at x = 0.15. By converting x
to Pch (x), we found that Pch (x) + Pc 1.5 GPa at the phase transition. These results suggest that Pch behaves like external P in inducing the HO
LMAFM phase transition. However, we also found that as the Os concentration (y) is increased, a smaller Pc is required to induce the HO LMAFM phase
transition: Pc 1.4 GPa at y = 0 reduces to Pc 0 GPa at y = 0.065. This is contrary to what one would expect from a negative Pch effect.
Hence, the Os substitution study suggests that Pch is not solely responsible for inducing the LMAFM phase.
1 The pressure research and materials synthesis were supported by the U.S. DOE under Grant No. DE-NA0002909 and DE-FG02-04-ER46105, respectively.
12:27PM F20.00007 Phase diagram of URu2-xFexSi2 under high magnetic field.1 , S. RAN, I. JEON,
N. KANCHANAVATEE, K. HUANG, M. B. MAPLE, University of California, A. GALLAGHER, K. CHEN, D. GRAF, R. BAUMBACH, Florida State University,
J. SINGLETON, Los Alamos National Laboratory, University of Oxford The search for the order parameter of the hidden order (HO) phase in URu2 Si2 has
attracted an enormous amount of attention for the past three decades. Measurements on URu2 Si2 in high magnetic fields up to 45T reveal that URu2 Si2
displays behavior that is consistent with quantum criticality at a field near 35T, where a cascade of novel quantum phases was found at and around the
quantum critical point, suggesting the existence of competing order parameters. Experiments at high pressure reveal that a first order transition from the
HO phase to a large moment antiferromagnetic (LMAFM) phase occurs under pressure at a critical pressure Pc . We have recently demonstrated that tuning
URu2 Si2 by substitution of Fe for Ru offers an opportunity to study the HO and LMAFM phases at atmospheric pressure. In this study, we performed transport
measurements in high magnetic field on URu2x Fex Si2 single crystals for various values of x and established the phase diagrams of URu2x Fex Si2 under high
magnetic field.
1 Researchat UCSD is supported by the US DOE BES under Grant No.DE-FG02-04-ER46105and the US NSF under Grant No.DMR-1206553. Research
performed at NHMFL was supported by NSF under Grant No. DMR-1157490, the State of Florida and the DOE.
12:39PM F20.00008 Thermodynamic Measurement of Angular Anisotropy at the Hidden Or-
der Transition of URu2 Si2 1 , JENNIFER TRINH, UC Santa Cruz, EKKES BRUCK, TU Delft, THEO SIEGRIST, Florida State University/National
High Magnetic Field Lab, REBECCA FLINT, Iowa State University, PREMALA CHANDRA, PIERS COLEMAN, Rutgers University, ARTHUR RAMIREZ, UC
Santa Cruz The heavy fermion compound URu2 Si2 continues to attract great interest due to the unidentified hidden order it develops below 17.5 K. The
unique Ising character of the spin fluctuations and low-temperature quasiparticles is well established. We present detailed measurements of the angular anisotropy
of the nonlinear magnetization that reveal a cos4 Ising anisotropy both at and above the ordering transition. With Landau theory, we show this implies a
strongly Ising character of the itinerant hidden order parameter.
1 NSF Grants Nos. DGE-1339067, DMR-1334428, DMR- 1309929, DMR-1534741; Ames Laboratory Royalty Funds; Iowa State University; Aspen Center
for Physics; US Department of Energy DE-SC0008832
12:51PM F20.00009 Identifying strongly correlated elements of a moderately correlated wave-

function in URu2Si2 with resonant inelastic X-ray scattering1 , L. ANDREW WRAY, HAOWEI HE, LIN MIAO, New
York University, JONATHAN DENLINGER, YI-DE CHUANG, WANLI YANG, Advanced Light Source, Lawrence Berkeley National Laboratory, NICHOLAS
BUTCH, NIST, BRIAN MAPLE, UC San Diego, ALEXANDER GRAY, Temple University, HERMAN DRR, Stanford Institute for Materials and Energy Sciences,
SLAC The RIXS technique is best known for significant breakthroughs in the investigation of strongly correlated materials such as cuprates. However, the
rapid advancement of RIXS spectrographs has made it increasingly attractive to apply the technique to a broad range of quantum materials outside of this
comfort zone. This talk will review lessons learned from our recent measurements on material systems that feature a balance of correlated and itinerant physics,
focusing on the hidden order compound URu2Si2, and touching on VO2 and Prussian blue analogue battery electrodes. RIXS spectra are found to reveal
essential features defining low energy degrees of freedom in these moderately correlated wavefunctions. In the case of URu2Si2, we show that a principal energy
gap defining strong correlations is fragile, and can be melted via modest chemical doping.
1 Work at NYU was supported by the MRSEC Program of the National Science Foundation under Award Number DMR-1420073
1:03PM F20.00010 Angle dependant NMR spectral studies of URu2Si2 , MATTHEW LAWSON, BLAINE
BUSH, UC Davis, KENT SHIRER, Max-Planck-Institute for Chemical Physics of Solids, NICHOLAS CURRO, UC Davis We have measured nuclear magnetic
resonance spectra as a function of angle and temperature in isotopically enriched URu2 Si2 . The statistical moments of the spectra are reported as a function
of temperature and angle. A strong enhancement of the third moment near the onset of hidden order is observed.
1:15PM F20.00011 URu2x Fex Si2 : magnetic excitations in hidden order and antiferromagnetic
phases , NICHOLAS BUTCH, NIST - Natl Inst of Stds & Tech , SHENG RAN, INHO JEON, NORAVEE KANCHANAVATEE, KEVIN HUANG, ALEXANDER
BREINDEL, BRIAN MAPLE, University of California - San Diego, RYAN STILLWELL, Lawrence Livermore National Laboratory, YANG ZHAO, LELAND
HARRIGER, JEFFREY LYNN, NIST - Natl Inst of Stds & Tech The substitution of Fe for Ru in the heavy fermion compound URu2 Si2 drives a transition
from Hidden Order (HO) to long-range antiferromagnetic order (AFM) at roughly 5% Fe. The resulting phase diagram is analogous to that under applied
pressure. Using inelastic neutron scattering, we have studied the magnetic excitations in both the HO and AFM phases as a function of Fe concentration. The
strong interband scattering that sits at the Brillouin zone edges persists across the HO/AFM boundary, although the energy gap grows. However, the excitations
centered on the AFM zone center, which are prominent in the HO phase, disappear in the AFM phase. Implications of these results will be discussed. PRB 94,
201102(R) (2016)
1:27PM F20.00012 Quantum critical scaling in the disordered itinerant ferromagnet

UCo1x Fex Ge1 , MARC JANOSCHEK, Los Alamos National Laboratory, KEVIN HUANG, University of California, San Diego, SERENA ELEY,
PRISCILLA F. S. ROSA, LEONARDO CIVALE, ERIC D. BAUER, Los Alamos National Laboratory, RYAN E. BAUMBACH, National High Magnetic Field
Laboratory, Florida State University, M. BRIAN MAPLE, University of California, San Diego Belitz-Kirkpatrick-Vojta (BKV) theory shows in excellent agree-
ment with experiment that ferromagnetic quantum phase transitions (QPTs) in clean metals are generally first-order due to the coupling of the magnetization
to electronic soft modes, in contrast to the classical analogue that is an archetypical second-order phase transition. For disordered metals BKV theory predicts
that the second order nature of the QPT is restored because the electronic soft modes change their nature from ballistic to diffusive. Our low-temperature
magnetization study identifies the ferromagnetic QPT in the disordered metal UCo1x Fex Ge as the first clear example that exhibits the associated critical
exponents predicted by BKV theory.
1 Work at LANL was done under the auspices of the U.S. DOE, OBES, Division of Materials Sciences and Engineering. Research at UCSD was supported
by the U.S. DOE, BES under Grant No. DE-FG02-04ER46105. K. H. acknowledges support via a Seaborg Fellowship.
1:39PM F20.00013 Hybridization gap and dual nature of the heavy-fermion compound
UPd2 Al3 1 , WAN KYU PARK, Florida State University, NARENDRA JAGGI, Illinois Wesleyan University, OMAR MEHIO, MATTHEW DWYER, University
of Illinois at Urbana-Champaign, LAURA GREENE, RYAN BAUMBACH, Florida State University, PAUL TOBASH, ERIC BAUER, JOE THOMPSON, Los
Alamos National Laboratory We present results from point-contact spectroscopy in the non-superconducting state of UPd2 Al3 , a heavy-fermion antiferromag-
netic superconductor [1]. Spectroscopic signatures are clearly observed including the distinct asymmetric double-peak structure arising from a hybridization gap
opening with the formation of a coherent heavy Fermi liquid. While the hybridization gap is extrapolated to remain finite up to 28 K, close to the temperature
around which the magnetic susceptibility forms a broad peak, the conductance enhancement vanishes at 18 K, slightly above the antiferromagnetic transition
temperature. Our analysis suggests that the conductance enhancement weakens rapidly as the TN is crossed from below because the junction is tuned away
from the ballistic regime due to increased scattering off magnons associated with the localized U 5f electrons. This shows that while the hybridization gap
opening is not directly associated with the antiferromagnetic ordering, its visibility is greatly affected by the temperature-dependent magnetic excitations. Our
results not only support a 5f dual nature scenario proposed for understanding properties of this compound but also shed new light on the interplay between the
itinerant and localized electrons. [1] N. Jaggi et al., arXiv:1610.08601.
1 Worked supported by US NSF DMR 12-06766 & US DOE BES DMSE

1:51PM F20.00014 Signatures of inelastic tunnelling in a uranium-based heavy fermion uncon-
ventional superconductor , MATTHEW NEAT, ANA MALDONADO, J.-PH. REID, University of St Andrews, ANDREW HUXLEY, University
of Edinburgh, PETER WAHL, University of St Andrews Scanning tunnelling microscopy and spectroscopy of uranium-based heavy fermion materials has
enabled imaging of the heavy fermion bands as well as spectroscopic insight into the many body effects [1,2]. Here, we use low temperature scanning tunnelling
microscopy/spectroscopy (STM/STS) on an unconventional uranium-based heavy fermion superconductor down to 20 mK and in magnetic fields up to 10 T
[3]. Spectroscopic measurements reveal strong signatures of inelastic tunnelling, consistent with phonons and excitations seen in optical measurements such
as Raman scattering. I also discuss quasiparticle interference of the heavy electron bands. [1] Imaging the Fano lattice to hidden order transition in URu2 Si2 ,
Schmidt et al, Nature, 2010. [2] Visualising the formation of the Kondo lattice and the hidden order in in URu2 Si2 , Pegor Aynajian and Ali Yazdani et al,
PNAS, 2010. [3] Construction and performance of a dilution-refrigerator based spectroscopic-imaging scanning tunnelling microscope, U. R. Singh, Review of
Scientific Instruments, 2013.
2:03PM F20.00015 Hastatic order in the two-channel Kondo-Heisenberg model , GUANGHUA ZHANG,
REBECCA FLINT, Iowa State Univ & Ames Lab Understanding Kondo physics in materials with non-Kramers doublets requires understanding the two channel
Kondo effect, as valence fluctuations are from a non-Kramers doublet ground state to an excited Kramers doublet. Here, the development of a heavy Fermi
liquid requires a channel symmetry breaking hybridization. This order, which breaks both single and double time-reversal symmetry was recently introduced as
hastatic order. Here we employ an SU(N) fermionic mean-field treatment of the two-channel Kondo-Heisenberg model on a square lattice to explore properties
of hastatic order and particularly the competition between the hastatic order and magnetism, as embodied by a spin liquid phase in our model. For simplicity,
only a momentum independent hybrization between the non-Kramers f 2 states and conduction electrons is considered. Upon varying the RKKY coupling and
conduction electron density, we find both uniform and staggered[Q = (, )] hastatic order, in addition to the spin liquid phase, with metal-insulator transitions,
including Lifshitz transitions inside the staggered phase. As the band degeneracy of the conduction electron bands is broken, the uniform hastatic order is
partially suppressed compared to the staggered phase.

Session F21 DPOLY: Polymer Rheology - Flexibility, Charge and Extensibility 281-282 - Vivek
Sharma, University of Illinois at Chicago
11:15AM F21.00001 Linear Viscoelasticity of Ionic Polymers: Ionomers and Polyelectrolytes ,

RALPH COLBY, Materials Science and Engineering, Penn State University Polymers with covalently bonded ionic groups exhibit interesting viscoelasticity.
In polar media, significant fractions of the unattached counterions dissociate, leaving the polyelectrolyte chain with a net charge that has both conformation
and dynamics dominated by charge repulsion. In less polar surroundings, the same polymer is termed an ionomer, with nearly all ions paired and the neutral
pairs attract each other and associate to create temporary crosslinks. Solutions of flexible polyelectrolytes with no added salt have a wide range of concentration
that is semidilute but not entangled, with dynamics described by the Rouse model. In contrast, ionomers have strong dipolar attractions between neighboring
chains and are instead described by either sticky-Rouse or sticky-reptation models.
11:51AM F21.00002 Rheology of polyelectrolyte complex materials1 , MATTHEW TIRRELL, University of

Chicago Fluid polyelectrolyte complexes, sometimes known as complex coacervates, have rheological properties that are very sensitive to structure and salt
concentration. Dynamic moduli of such viscoelastic materials very many orders of magnitude between solutions of no added salt to of order tenth molar salt,
typical, for example of physiological saline. Indeed, salt plays a role in the rheology of complex coacervates analogous to that which temperature plays on
polymer melts, leading to an empirical observation of what may be termed time-salt or frequency salt superposition. Block copolymers containing complexing
ionic blocks also exhibit strong salt sensitivity of their rheological properties. Data representing these phenomena will be presented and discussed.
1 Support from NIST, Department of Commerce, via the Center for Hierarchical Materials Design at Northwestern University and the University of
Chicago is gratefully acknowledged.
12:27PM F21.00003 Single polymer dynamics in semi-dilute unentangled and entangled solu-
tions: from molecular conformation to normal stress , CHARLES SCHROEDER, University of Illinois at Urbana-Champaign
Semi-dilute polymer solutions are encountered in a wide array of applications such as advanced 3D printing technologies. Semi-dilute solutions are characterized
by large fluctuations in concentration, such that hydrodynamic interactions, excluded volume interactions, and transient chain entanglements may be important,
which greatly complicates analytical modeling and theoretical treatment. Despite recent progress, we still lack a complete molecular-level understanding of
polymer dynamics in these systems. In this talk, I will discuss three recent projects in my group to study semi-dilute solutions that focus on single molecule
studies of linear and ring polymers and a new method to measure normal stresses in microfluidic devices based on the Stokes trap. In the first effort, we use
single polymer techniques to investigate the dynamics of semi-dilute unentangled and semi-dilute entangled DNA solutions in extensional flow, including polymer
relaxation from high stretch, transient stretching dynamics in step-strain experiments, and steady-state stretching in flow. In the semi-dilute unentangled regime,
our results show a power-law scaling of the longest polymer relaxation time that is consistent with scaling arguments based on the double cross-over regime.
Upon increasing concentration, we observe a transition region in dynamics to the entangled regime. We also studied the transient and steady-state stretching
dynamics in extensional flow using the Stokes trap, and our results show a decrease in transient polymer stretch and a milder coil-to-stretch transition for semi-
dilute polymer solutions compared to dilute solutions, which is interpreted in the context of a critical Weissenberg number W i at the coil-to-stretch transition.
Interestingly, we observe a unique set of polymer conformations in semi-dilute unentangled solutions that are highly suggestive of transient topological entan-
glements in solutions that are nominally unentangled at equilibrium. Taken together, these results suggest that the transient stretching pathways in semi-dilute
solution extensional flows are qualitatively different than for both dilute solutions and for semi-dilute solutions in shear flow. In a second effort, we studied the
dynamics of ring polymers in background solutions of semi-dilute linear polymers. Interestingly, we observe strikingly large fluctuations in steady-state polymer
extension for ring polymers in flow, which occurs due to the interplay between polymer topology and concentration leading to chain threading in flow. In a
third effort, we developed a new microfluidic method to measure normal stress and extensional viscosity that can be loosely described as passive yet non-linear
microrheology. In particular, we incorporated 3-D particle imaging velocimetry (PIV) with the Stokes trap to study extensional flow-induced particle migration
in semi-dilute polymer solutions. Experimental results are analyzed using the framework of a second-order-fluid model, which allows for measurement of normal
stress and extensional viscosity in semi-dilute polymer solutions, all of which is a first-of-its-kind demonstration. Microfluidic measurements of extensional
viscosity are directly compared to the dripping-onto-substrate or DOS method, and good agreement is generally observed. Overall, our work aims to provide a
molecular-level understanding of the role of polymer topology and concentration on bulk rheological properties by using single polymer techniques.
1:03PM F21.00004 Configurations and Dynamics of Semi-Flexible Polymers in Good and Poor
Solvents , RONALD LARSON, University of Michigan We develop coarse-graining procedures for determining the conformational and dynamic behavior
of semi-flexible chains with and without flow using Brownian dynamics (BD) simulations that are insensitive to the degree of coarse-graining. In the absence
of flow, in a poor solvent, we find three main collapsed states: torus, bundle, and globule over a range of dimensionless ratios of the three energy parameters,
namely solvent-polymer surface energy, energy of polymer folds, and polymer bending energy or persistence length. A theoretical phase diagram, confirmed by
BD simulations, captures the general phase behavior of a single long chain (>10 Kuhn lengths) at moderately high (order unity) dimensionless temperature,
which is the ratio of thermal energy to the attractive interaction between neighboring monomers. We also find converged results for polymer conformations in
shear or extensional flow in solvents of various qualities and determine scaling laws for chain dimensions for low, moderate, and high Weissenberg numbers Wi.
We also derive scaling laws to describe chains dimensions and tumbling rates in these regimes.
1:39PM F21.00005 Flow of Polymeric Solutions: Instabilities & Microstructure , PAULO ARRATIA,
University of Pennsylvania Solutions of long and flexible polymer molecules do not flow like water. These fluids exhibit hydrodynamic instabilities and a new
type of turbulence the so-called elastic turbulence even at low Reynolds numbers (Re). These phenomena, driven by the anisotropic elasticity of the fluid, are
experimentally observed only in geometries with sufficient curvature. In this talk, I will discuss recent results on the flow of polymeric solutions in parallel shear
geometries. I will present experimental evidence that parallel shear flows of polymer solutions, like flow in a straight pipe or channel, can be in fact non-linearly
unstable even at low Re. We perform particle-tracking velocimetry in a long, straight microfluidic channel where we perturb the flow by placing a variable
number of obstacles at the channel entrance. Above a critical flow rate and a critical size of the perturbation, a sudden onset of large velocity fluctuations
indicates presence of a subcritical instability. Furthermore, Velocimetry measurements show non-periodic fluctuations in the wake of curved cylinders as well as
in a parallel shear flow region. The flow in these two locations of the channel is excited over a broad range of frequencies and wavelengths, consistent with the
main features of elastic turbulence. Together with the previous observations of hydrodynamic instabilities in curved geometries, our results suggest that any
flow of polymer solutions becomes unstable at sufficiently high flow rates.

Session F22 DCMP: New developments in the Study of 3D Dirac and Weyl semimetals New
Orleans Theater A - Arun Bansil, Northeastern University
11:15AM F22.00001 Topological Materials , HSIN LIN, Natl Univ of Singapore Topological materials host various novel
quantum phases of electrons which are characterized by band topology and topologically protected surface/edge states. Despite recent progress, intense world-
wide research activity in search of new classes of topological materials is continuing unabated. This interest is driven by the need for materials with greater
structural flexibility and tunability to enable viable applications in spintronics and quantum computing. We have used first-principles band theory computations
to successfully predict many new classes of 3D topologically interesting materials, including Bi2Se3 series, the ternary half-Heusler compounds, TlBiSe2 family,
Li2AgSb-class, and GeBi2Te4 family as well as topological crystalline insulator (TCI) SnTe family and Weyl semimetals TaAs, SrSi2, (Mo,W)Te2, Ta3S2, and
LaAlGe family. I will also highlight our recent work on 3D type-II Dirac semimetals in VAl3 family.
11:51AM F22.00002 Topological Electronics States and Materials , ZHONG FANG, Institute of Physics, Chinese
Academy of Sciences, Beijing 100190, China The rapid development in the field of topological states is due both to conceptual theoretical advances, and to
the discoveries of realistic materials where these exotic states can be hosted. First principles calculations play important roles in this field. On the theoretical
front, the calculations and understanding of Berry curvature and gauge field established the connection between topology and electronic structures. On the
experimental side, most of materials discovered up to now in this field are stimulated by computational predictions. In this talk, I will review recent progresses
in this field, with focus on topological semimetals, and address some recent theoretical and experimental results.
12:27PM F22.00003 Relativistic Fermions Generated by Square Lattices in Layered

Compounds1 , ZHIQIANG MAO, Tulane Univ Recent discoveries of topological semimetals have generated immense interests since they repre-
sent new topological states of quantum matters. In this talk, I will present our recent studies on topological semimetals [1-4], which are focused on Dirac/Weyl
fermions generated by square lattices in layered compounds. I will first report on our discoveries of two new Dirac materials Sr1-yMn1-zSb2 [1] and BaMnSb2
[2] in which nearly massless Dirac fermions are generated by 2D Sb layers. In Sr1-yMn1-zSb2, Dirac fermions are found to coexist with ferromagnetism, offering
a rare opportunity to investigate the interplay between relativistic fermions and spontaneous time reversal symmetry breaking and explore a possible magnetic
Weyl state. Then I will show our quantum oscillation studies on two new Dirac nodal line semimetals ZrSiSe and ZrSiTe [3]. We have not only revealed their
signatures of nodal-line fermions, but also demonstrated that their atomically thin crystals are accessible via mechanical exfoliation, raising the possibility of
realizing the theoretically predicted 2D topological insulators [5]. Finally I will discuss exotic quantum transport behavior arising from the zeroth Landau level
in Weyl semimetal YbMnBi2 [4,6]. References: [1] Liu et al., arXiv:1507.07978. [2] Liu et al., Sci. Rep. 6, 30525 (16). [3] Hu et al., PRL 117, 016602 (16).
[4] Liu et al., arXiv: 1608.05956 [5] Q. Xu et al., PRB 92, 205310 (15). [6] Borisenko et al., arXiv: 1507.04847 (12).
1 This
work is supported by the U.S. DOE under grant No. DE-SC0014208 (support for the work on ZrSiSe and ZrSiTe) and DOE-EPSCoR Grant No.
DE-SC0012432 with additional support from the Louisiana BoR (support for the work on (Sr/Ba)MnSb2 and YbMnBi2)
1:03PM F22.00004 Chiral Magnetic Effect in Condensed Matters , QIANG LI, Brookhaven National Laboratory
The chiral magnetic effect is the generation of electrical current induced by chirality imbalance in the presence of magnetic field. It is a macroscopic
manifestation of the quantum chiral anomaly in systems possessing charged chiral fermions. In quark-gluon plasma containing nearly massless quarks, the
chirality imbalance is sourced by the topological transitions. In condensed matter systems, the chiral quasiparticles emerge in the 3D Dirac and Weyl semimetals
having a linear dispersion relation. Recently, the chiral magnetic effect was discovered in a 3D Dirac semimetal - zirconium pentatelluride, ZrTe5 , in which a large
negative magnetoresistance is observed when magnetic field is parallel with the current [Li et al - arXiv:1412.6543, Nature Physics - doi:10.1038/nphys3648)].
It is now reported in more than a dozen Dirac and Weyl semimetals. Broadly speaking, the chiral magnetic effect can exist in a variety of condensed matters.
In some cases, a material may be transformed into a Weyl semimetal by magnetic field, exhibiting the chiral magnetic effect. In other cases, the chiral magnetic
current may be generated in magnetic Dirac semimetals without external magnetic field, or in asymmetric Weyl semimetals without electric field where only a
magnetic field and the source of chiral quasipartiles would be necessary. In the limit of conserved quasiparticle chirality, charge transport by the chiral magnetic
current is non-dissipative. The powerful notion of chirality, originally discovered in high-energy and nuclear physics, holds promise in new ways of transmitting
and processing information and energy. At the same time, chiral materials have opened a fascinating possibility to study the quantum dynamics of relativistic
field theory in condensed matter experiments.
1:39PM F22.00005 Electronic properties of new topological quantum materials1 , ADAM KAMINSKI,
Ames Laboratory and Iowa State University Topological materials are characterized by the presence of nontrivial quantum electronic states, where often
the electron spin is locked to its momentum. This opens up the possibility for developing new devices in which information is processed or stored by means
of spin rather than charge. In this talk we will discuss the electronic properties of several of newly discovered topological quantum materials. In WTe2 we
have observed a topological transition involving a change of the Fermi surface topology (known as a Lifshitz transition) driven by temperature. The strong
temperature-dependence of the chemical potential that is at the heart of this phenomenon is also important for understanding the thermoelectric properties of
such semimetals. Both WTe2 and MoTe2 were proposed to host type II Weyl semimetalic state. Indeed our data provides first experimental confirmation of such
state in both of these materials. We will also present evidence for a new topological state in PtSn4 where pairs of extended Dirac node arcs rather are present
rather than Dirac points, that is so far not understood theoretically. Our research opens up new directions on enhancing topological responsiveness of new
quantum materials. [1] Yun Wu, Daixiang Mou, Na Hyun Jo, Kewei Sun, Lunan Huang, S. L. Budko, P. C. Canfield, and Adam Kaminski, Observation of Fermi
arcs in the type-II Weyl semimetal candidate WTe2. Phys. Rev. B 94, 121113(R) (2016) [2] Lunan Huang, Timothy M. McCormick, Masayuki Ochi, Zhiying
Zhao, Michi-To Suzuki, Ryotaro Arita, Yun Wu, Daixiang Mou, Huibo Cao, Jiaqiang Yan, Nandini Trivedi & Adam Kaminski, Spectroscopic evidence for a type
II Weyl semimetallic state in MoTe2. Nature Materials (2016), doi:10.1038/nmat4685 [3] Yun Wu, Tai Kong, Lin-Lin Wang, D. D. Johnson, Daixiang Mou,
Lunan Huang, Benjamin Schrunk, S. L. Budko, P. C. Canfield, and Adam Kaminski, Asymmetric mass acquisition in LaBi: Topological semimetal candidate.
Phys. Rev. B 94, 081108(R) (2016) [4] Yun Wu, Lin-Lin Wang, Eundeok Mun, D. D. Johnson, Daixiang Mou, Lunan Huang, Yongbin Lee, S. L. Budko, P. C.
Canfield & Adam Kaminski, Dirac node arcs in PtSn4. Nature Physics (2016), doi:10.1038/nphys3712
1 This
work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
(ARPES measurements), Center for Emergent Materials, an NSF MRSEC, under grant DMR-1420451 (theory and data anal

Session F23 DCMP: Frontiers of Spectroscopy and Topological Materials: DCMP and IUPAP
Prize Sssion New Orleans Theater B - Alan MacDonald, University of Texas
11:15AM F23.00001 IUPAP C-10 Award Talk: From Topological Insulators to Quantum
Anomalous Hall Effect , CUI-ZU CHANG, The Penn State University & Massachusetts Institute of Technology The quantum anoma-
lous Hall (QAH) effect can be considered as the quantum Hall (QH) effect without external magnetic field, which can be realized by time reversal symmetry
breaking in a topologically non-trivial system [1, 2]. A QAH system carries spin-polarized dissipationless chiral edge transport channels without the need for
external energy input, hence may have huge impact on future electronic and spintronic device applications for ultralow-power consumption. The many decades
quest for the experimental realization of QAH phenomenon became a possibility in 2006 with the discovery of topological insulators (TIs). In 2013, the QAH
effect was observed in thin films of Cr-doped TI for the first time [3]. Two years later in a near ideal system, V-doped TI, contrary to the negative prediction
from first principle calculations, a high-precision QAH quantization with more robust magnetization and a perfectly dissipationless chiral current flow was
demonstrated [4]. In this talk, I will introduce the route to the experimental observation of the QAH effect in above-mentioned two systems [3, 4], and discuss
the zero magnetic field dissipationless edge current flow as well as the origin of the dissipative channels in the QAH state [5]. Finally I will talk about our recent
progress on the QAH insulator-Anderson insulator quantum phase transition and its scaling behaviors [6]. References [1] F. D. M. Haldane, Phys. Rev. Lett.
61, 2015-2018 (1988). [2] R. Yu et al, Science 329, 61-64 (2010). [3] Cui-Zu Chang et al, Science 340, 167(2013). [4] Cui-Zu Chang et al, Nature Materials
14, 473(2015). [5] Cui-Zu Chang et al, Physics Review Letters 115, 057206 (2015). [6] Cui-Zu Chang et al, Physics Review Letters 117, 126802 (2016)..
11:51AM F23.00002 Weyl and Heusler compounds1 , CLAUDIA FELSER, Max Planck Institute Chemical Physics for Solids
Topological insulators (TIs), Weyl and Dirac semimetals are new quantum states of matter. Heusler compounds are a remarkable class of materials which
exhibit a wide range of multifunctionalities including tunable topological insulators [1]. The required band inversion has already been unambiguously identified
by angle-resolved photoemission [2]. Weyl and Dirac semimetals open up new research directions and applications that result from the large Berry phases that
they exhibit: these lead to giant anomalous Hall effect (AHE) and spin Hall effects [3]. In the C1b Heusler compounds, the inclusion of rare earth atoms allows
the use of magnetic exchange fields to induce Weyl points [4] in magnetic fields, which break time-reversal symmetry. In GdPtBi several signatures of a Weyl
semimetal have been observed, ranging from a large longitudinal negative Magnetoresistance, to an AHE and a Seebeck effect [4]. Recently Co2 TiSn and other
Co2 -Heusler compounds were found to be Weyl semimetals [5]: these materials have an energy-gap for one spin orientation and crossing points in the other
spin direction. The Berry phase induces a giant AHE in these ferromagnets. However, even antiferromagnetic Heusler compounds can be designed with large
Berry phases as a consequence of Weyl points close to the Fermi energy [6]: this has recently been proven via a giant AHE for single crystals of Mn3 Sn and
Mn3 Ge [7]. [1] Chadov, et al., Nat. Mat.. 9,541 (2010), Lin, et al., Nat. Mat. 9, 546 (2010) [2] Liu, et al., N. Nat. Com. 7 12924 (2016) [3] Sun, et al.,
arXiv:1604.07167 [4] Hirschberger et al. Nat. Mat. (2016) Shekhar, et al. arXiv: 1604.01641 [5] Wang et al., arXiv:1603.00479, Kubler and Felser, EPL 114,
47005 (2016) [6] Kubler and Felser, EPL 108 67001 (2014), Zhang, et al., arXiv:1610.04034 [7] Nayak, et al., Science Advances 2 e1501870 (2016) , Nakatsuji,
Kiyohara and Higo, Nature 527 212 (2015)
1 ERC Idea Heusler
12:27PM F23.00003 Algebra, topology, and the solid state: New perspectives on insulators
and semimetals , BARRY BRADLYN, Princeton Center for Theoretical Science The interplay of topology and geometry has been and continues to
be a rich area of study for condensed matter physics. Recently, we have realized that spatial symmetries allow for the stabilization of topological phases much
more exotic than those that can be found with time-reversal symmetry alone. Examples include topological crystalline insulators, hourglass Fermion phases,
and Dirac and double-Weyl semimetals. However, a complete and unified theory of these phases is still missing. In this talk, I will examine topological metals
and insulators stabilized by any of the 230 crystal symmetry groups. I will develop a topological band theory that relates the symmetry properties of real space
Wannier functions to the global topology of energy bands in momentum space. From this I will derive a predictive classification of topological crystalline phases,
well suited for both predictions and ab-initio materials searches. Focusing first on insulating phases, I will show how our topological band theory sheds new
light on old topological insulators, before moving on to present a new slew of topological insulators that we have predicted with our method. Additionally, I will
show how non-symmorphic crystal symmetries can protect topological insulators with novel surface states, through symmetry constraints on the band structure;
this includes a new toplogical phase whose surface spectrum consists of a single four-fold degenerate Dirac fermion. Moving on to topological semimetals, I
will show how these same non-symmorphic symmetries require the existence of gapless free-fermion excitations unlike any found in high-energy physics. This
includes the first natural generalization of the Weyl fermion, described by a kS Hamiltonian.
1:03PM F23.00004 The Art of Photoelectron Spectroscopy, from Micro to Nano1 , ELI ROTENBERG,
Lawrence Berkeley National Laboratory Angle-resolved photoemission spectroscopy (ARPES) was developed for the determination of the electronic band-
structure of solids. In the last 20 years, ARPES has become nearly unlimited with respect to instrumental resolution, and therefore able to illuminate more subtle
electronic aspects, such as ground-state symmetry breaking and the many-body interactions (MBIs) that characterize ground states such as superconductivity.
These MBIs involve exchange of momentum among electrons or with excitations such as phonons, and can therefore couple to nanoscale structures. By
controlling the structure at the nanoscale, we can therefore hope to control or enhance the ground state properties of materials through nanoscale engineering.
This dream has motivated the development of nanoscale ARPES (nanoARPES) machines that are now coming online worldwide. After a brief overview, I will
show the latest results from the new nanoARPES endstation at the MAESTRO facility (Microscopic and Electronic Structure Observatory), a new user beamline
commissioned this year at the Advanced Light Source (ALS). We achieved routine operation at spatial resolution around 120 nm, and expect improvement down
to 50 nm or better. Examples will include graphene and 2D-metal-chalcogenide heterostructures. I will also discuss the prospects for dramatic improvements
expected as new diffraction-limited light sources such as the ALS-U project are realized.
1 Work performed at the Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department
of Energy under Contract No. DE-AC02-05CH11231.
1:39PM F23.00005 Surface states, skyrmions, and synchrotrons , STEPHEN KEVAN, Lawrence Berkeley Natl
Lab Over the past several decades, soft x-ray techniques have grown from esoteric spectroscopies applied largely to probe model systems to an indispensable
suite of scattering, spectroscopy, and microscopy tools used to characterize and understand the structure and emergent properties of materials that lie at many
frontiers of modern condensed matter physics. I will offer a brief historical perspective on this evolution in the area of angle-resolved photoemission, then
describe recent soft x-ray experiments on magnetic skyrmions and related structures, and end with some thoughts about the very bright future of soft x-ray
science in general.

Session F24 GMAG: Graphene Spintronics New Orleans Theater C - Roland Kawakami, Ohio State University
11:15AM F24.00001 Advances in graphene spintronics , BART VAN WEES, Zernike Institute for Advanced Materials
University of Groningen I will give an overview of the status of graphene spintronics, from both scientific as technological perspectives. In the introduction
I will show that (single) layer graphene is the ideal host for electronic spins, allowing spin transport by diffusion over distances exceeding 20 micrometers at
room temperature. I will show how by the use of carrier drift, induced by charge currents, effective spin relaxation lengths of 90 micrometer can be obtained
in graphene encapsulated between boron-nitride layers[1]. This also allows the controlled flow and guiding of spin currents, opening new avenues for spin logic
devices based on lateral architectures. By preparing graphene on top of a ferromagnetic insulator (yttrium iron garnet (YIG)) we have shown that we can induce
an exchange interaction in the graphene, thus effectively making the graphene magnetic[2]. This allows for new ways to induce and control spin precession for
new applications. Finally I will show how, by using two-layer BN tunnel barriers, spins can be injected from a ferromagnet into graphene with a spin polarization
which can be tuned continuously from -80% to 40%, using a bias range from -0.3V to 0.3V across the barrier[3]. These unique record values of the spin
polarization are not yet understood, but they highlight the potential of Van der Waals stacking of graphene and related 2D materials for spintronics. [1] J.
Ingla Aynes et al., Eighty eight percent directional guiding of spin currents with 90 micrometer relaxation length in bilayer graphene using carrier drift, Nano
Lett. 16, 4825 (2016) [2] C. Leutenantsmeyer et al., Proximity induced room-temperature ferromagnetism in graphene probed with spin currents, 2D Mater. 4,
014001 (2017) [3] M.Gurram et al., Giant electric field controlled spin polarization in ferromagnet/bilayer boron nitride/graphene tunneljunctions, submitted to
Nat. Comm.
11:51AM F24.00002 Magnetic proximity control of spin currents and giant spin accumulation
in graphene1 , SIMRANJEET SINGH, The Ohio State University Two dimensional (2D) materials provide a unique platform to explore the full
potential of magnetic proximity driven phenomena. We will present the experimental study showing the strong modulation of spin currents in graphene layers
by controlling the direction of the exchange field due to the ferromagnetic-insulator (FMI) magnetization in graphene/FMI heterostructures. Owing to clean
interfaces, a strong magnetic exchange coupling leads to the experimental observation of complete spin modulation at low externally applied magnetic fields in
short graphene channels. We also discover that the graphene spin current can be fully dephased by randomly fluctuating exchange fields. This is manifested
as an unusually strong temperature dependence of the non-local spin signals in graphene, which is due to spin relaxation by thermally-induced transverse
fluctuations of the FMI magnetization. Additionally, it has been a challenge to grow a smooth, robust and pin-hole free tunnel barriers on graphene, which can
withstand large current densities for efficient electrical spin injection. We have experimentally demonstrated giant spin accumulation in graphene lateral spin
valves employing SrO tunnel barriers. Nonlocal spin signals, as large as 2 mV, are observed in graphene lateral spin valves at room temperature. This high spin
accumulations observed using SrO tunnel barriers puts graphene on the roadmap for exploring the possibility of achieving a non-local magnetization switching
due to the spin torque from electrically injected spins.
1 Financial
support from ONR (No. N00014-14-1-0350), NSF (No. DMR-1310661), and C-SPIN, one of the six SRC STARnet Centers, sponsored by
MARCO and DARPA.
12:27PM F24.00003 A two-dimensional spin field-effect switch , FELIX CASANOVA, CIC nanoGUNE, San Sebastian,
Basque Country (Spain) The integration of the spin degree of freedom in charge-based electronic devices has revolutionised both sensing and memory capability
in microelectronics. Further development in spintronic devices requires electrical manipulation of spin current for logic operations. The mainstream approach
followed so far, inspired by the seminal proposal of the Datta and Das spin modulator [1], has relied on the spin-orbit field as a medium for electrical control
of the spin state [2-4]. However, the still standing challenge is to find a material whose spin-orbit coupling (SOC) is weak enough to transport spins over
long distances, while also being strong enough to allow their electrical manipulation. In our recent work [5], we demonstrate a radically different approach by
engineering a van der Waals heterostructure from atomically thin crystals [6], and which combines the superior spin transport properties of graphene with the
strong SOC of MoS2 , a transition metal dichalcogenide with semiconducting properties. The spin transport in the graphene channel is modulated between ON
and OFF states by tuning the spin absorption into the MoS2 layer with a gate electrode [5]. Our demonstration of a spin field-effect switch using two-dimensional
(2D) materials identifies a new route towards spin logic operations for beyond CMOS technology. Furthermore, the van der Waals heterostructure at the core of
our experiments opens the path for fundamental research of exotic transport properties predicted for transition metal dichalcogenides [7], in which electrical spin
injection has so far been elusive. [1] S. Datta and B. Das, Appl. Phys. Lett. 56, 665 (1990). [2] H.C. Koo et al., Science 325, 1515 (2009). [3] J. Wunderlich
et al., Science 330, 1801 (2010). [4] P. Chuang et al., Nat. Nanotechnol. 10, 35 (2015). [5] W. Yan et al., Nat. Commun. 7, 13372 (2016). [6] A. K. Geim
and I. V. Grigorieva, Nature 449, 419 (2013). [7] Y. Song and H. Dery, Phys. Rev. Lett. 111, 026601 (2013).
1:03PM F24.00004 Graphene: A membrane with steadily improving charge and spin transport
properties1 , BERND BESCHOTEN, 2nd Institute of Physics, RWTH Aachen University, Germany Long electron spin lifetimes are an important
prerequisite for enabling advanced spintronic devices. In this respect the 1-ns benchmark is of high technological interest as it marks the threshold at which
manipulation of spins with electrical high frequency technology becomes feasible (1 ns 1 GHz). For a long time, the measured spin lifetimes were shorter
than 1 ns. Here we report on a major improvement in device fabrication which pushes the spin lifetimes to 12.6 ns in single layer graphene spin transport devices
at room temperature which results in spin diffusion lengths as long as 30.5 m [1]. This is accomplished by the fabrication of Co/MgO-electrodes on a Si/SiO2
substrate and the subsequent dry transfer of a graphene/hexagonal boron nitride (hBN) stack on top of this electrode structure where a large hBN flake is
needed in order to diminish the ingress of solvents along the hBN-to-substrate interface. We demonstrate that the spin lifetime does not depend on the contact
resistance area products in these devices, indicating that spin absorption at the contacts is not the predominant source for spin dephasing which may pave the
way towards probing intrinsic spin properties of graphene. In the second part, we summarize our effort to replace natural by synthetically grown graphene [2].
We report on an advanced transfer technique that allows both reusing the copper substrate of the CVD graphene growth process and making devices with carrier
mobilities as high as three million cm2 /(Vs) [3] thus rivaling exfoliated natural graphene. This material quality allows truly ballistic experiments with electron
mean free paths exceeding 28 m which brings novel electron-optic devices into reach. [1] M. Drogeler et al., Nano Lett. 16, 3533 (2016). [2] L. Banszerus et
al., Sci. Adv. 1, e1500222 (2015). [3] L. Banszerus et al., Nano Lett. 16, 1387 (2016).
1 In
collaboration with M. Drogeler, C. Franzen, F. Volmer, L. Banszerus, M. Schmitz, S. Engels, J. Dauber, M. Goldsche, M. Oellers, T. Pohlmann, M.
Wolter, F. Haupt, K. Watanabe, T. Taniguchi, and C. Stampfer.
1:39PM F24.00005 Atomic-scale control of graphene magnetism by using hydrogen atoms , IVAN
BRIHUEGA, Universidad Autonoma de Madrid Incorporating magnetism to the long list of graphene capabilities has been pursued since its first isolation
in 2004. In this talk I will show how we use a scanning tunneling microscope to explore and manipulate graphene pi-magnetism at an atomic level. Our work
shows how the absorption of single H atoms on graphene magnetizes the graphene regions around them. In contrast to common magnetic materials, where
the magnetic moments are localized in a few angstroms, the induced graphene magnetic moments extend over several nanometers and present an atomically
modulated spin texture. Our measurements also prove that the induced magnetic moments couple strongly at very long distances following a particular rule:
magnetic moments sum-up or neutralize critically depending on the relative H-H adsorption sites [1]. [1] H. Gonzalez-Herrero, J. M. Gomez-Rodriguez, P.
Mallet, M. Moaied, J. J. Palacios, C. Salgado, M.M. Ugeda, J. Y. Veuillen, F. Yndurain, I. Brihuega, Science, 352, 437 (2016)

Session F25 DCP: Chemical Physics of Multichromophores III 288 - David Reichman, Columbia University
11:15AM F25.00001 Dynamics of photosynthetic light harvesting: from conformational

changes to excitation energy transfer , GABRIELA SCHLAU-COHEN, Massachusetts Institute of Technology In photosynthetic
light harvesting, absorbed energy migrates through a protein network to reach a dedicated location for conversion to chemical energy. This energy flow is
efficient, directional, and, in oxygenic photosynthesis, regulated. The regulatory response, known as non-photochemical quenching (NPQ), safely dissipates
excess energy to protect the system against deleterious photoproducts. In recent research, a protein within this network, light-harvesting complex stress related
(LHCSR), has been implicated in dissipation in green algae and moss, yet the mechanisms of photoprotection remain poorly understood. We explore these
mechanisms with single-molecule spectroscopy of LHCSR. By characterizing the conformational dynamics, we identify the extent of energy dissipation in single
LHCSR proteins and how this changes under conditions that mimic high and low light. While this approach reveals the conformational dynamics of solubilized
photosynthetic proteins, we also present experiments measuring ultrafast energy transfer dynamics within proteins held in their native membrane environment.
Together, these experiments explore how the protein network produces an efficient and adaptable energy flow.
11:51AM F25.00002 Ultrafast decoherence dynamics in polymer solar cells1 , ERIC BITTNER, HAO LI,
Univ of Houston I will briefly discuss our joint theoretical and experimental efforts concerning the role of excitonic dephasing as governing the photocarrier
efficiencies in organic polymer heterojunction solar cells.
1 NSF & Welch Foundation
12:03PM F25.00003 Molecular aggregates in cavities: from Bose-Einstein condensation to

chemistry and back1 , JOEL YUEN-ZHOU, University of California San Diego In this talk, I will discuss recent theoretical work discussing how
thermodynamics and kinetics of molecular processes can be nontrivially altered when organic dye aggregates strongly interact with confined electromagnetic fields.
I will discuss some generalizations of transition state theory that are suitable to polariton ensembles. Finally, I will argue that room-temperature nonequilibrium
polariton condensates can be harnessed to drive a photochemical reactions to near 100% selectivity even when the bare photochemical reaction has democratic
branching ratios.
1 UCSD startup funds
12:15PM F25.00004 Light-induced nonadiabatic dynamics in molecular assemblies and nanos-

tructures , ROLAND MITRIC, Julius-Maximilians-Universitt Wrzburg The combination of mixed quantum-classical dynamics with efficient electronic
structure methods was developed in order to simulate the light-induced processes in complex molecules, multichromophoric aggregates and metallic nanos-
tructures. We will demonstrate how the combination of nonadiabatic dynamics with experimental pump-probe techniques such as time-resolved photoelectron
imaging (TRPEI) allows to fully resolve the mechanism of excited state relaxation through conical intersections in several prototype organic- and biomolecules.
Specifically, the role of the solvent in the excited state relaxation in microsolvated and fully solvated systems will be addressed. Currently there is growing evidence
that nonadiabatic relaxation processes also play a fundamental role in determining the efficiency of excitonic transfer or charge injection in multichromophoric
assemblies. Since such systems are currently out of the reach of the state-of-the-art quantum chemistry a development of even more efficient quantum chemical
approaches is necessary in order to describe the excited state dynamics in such assemblies. For this purpose we have recently developed long-range corrected
time-dependent density functional tight binding (LC-TDDFTB) nonadiabatic dynamics and combined it with the QM/MM approach in order to simulate exciton
relaxation in complex systems. The applications of the method to the investigation of the optical properties and dynamics in multichromophoric assemblies
including stacked pi-conjugated organic chromophores, model molecular crystals as well as self-organized dye aggregates will be presented. Finally, we will
address exciton transport dynamics coupled with the light propagation in hybrid exciton-plasmon nanostructures, which represent promising materials fort the
development of novel light-harvesting systems.
12:51PM F25.00005 The coherence lifetime-borrowing effect in vibronically coupled molecular
aggregates under non-perturbative system-environment interactions.1 , SHU-HAO YEH, University of Chicago;
Qatar Environment and Energy Research Institute, GREGORY S. ENGEL, University of Chicago, SABRE KAIS, Purdue University; Qatar Environment and
Energy Research Institute Recently it has been suggested that the long-lived coherences in some photosynthetic pigment-protein systems, such as the Fenna-
Matthews-Olson complex, could be attributed to the mixing of the pigments electronic and vibrational degrees of freedom. In order to verify whether this is
the case and to understand its underlying mechanism, a theoretical model capable of including both the electronic excitations and intramolecular vibrational
modes of the pigments is necessary. Our model simultaneously considers the electronic and vibrational degrees of freedom, treating the system-environment
interactions non-perturbatively by implementing the hierarchical equations of motion approach. Here we report the simulated two-dimensional electronic spectra
of vibronically coupled molecular dimers to demonstrate how the electronic coherence lifetimes can be extended by borrowing the lifetime from the vibrational
coherences.
1 Funded by Qatar National Research Fund and Qatar Environment and Energy Research Institute
1:03PM F25.00006 Torsional Dynamics, Intramolecular Charge Transfer, and Solvent Friction
in the S2 (11 B+
u ) Excited State of Peridinin: A Mechanism for Enhanced Mid-Visible Light
Harvesting in the PeridininChlorophyll a Protein1 , WARREN BECK, JEROME ROSCIOLI, SOUMEN GHOSH, MICHAEL
BISHOP, Michigan State University, AMY LAFOUNTAIN, HARRY FRANK, University of Connecticut The structural mechanism that allows peridinin to
provide one of the highest quantum efficiencies for excitation energy transfer to chlorophyll (Chl) a acceptors in the peridininchlorophyll a protein (PCP)
from dinoflagellates involves an order-of-magnitude slowing of the S2 (11 B+u) S1 (21 A g ) nonradiative decay pathway compared to carotenoids lacking
carbonyl substitution. Using femtosecond transient grating spectroscopy with heterodyne detection, we have determined for the first time that the decay of an
intermediate state termed Sx , which we assign to a twisted form of the S2 state, is substantially slowed by solvent friction in peridinin due to its intramolecular
charge transfer (ICT) character. The Sx intermediate exhibits a long enough lifetime to serve as an efficient excitation energy transfer donor to Chl a in PCP.
The possibility that the FranckCondon S2 state also transfers excitation via quantum coherent mechanisms is being considered currently using broadband
two-dimensional electronic spectroscopy.
1 Support from the DOE/BES Photosynthetic Systems Program, grant DE-SC0010847
1:15PM F25.00007 Multiscale Electrodynamics/Time-Dependent Density Functional Theory

Modeling of Coupled Plasmon/Molecule Excitations1 , KENNETH LOPATA, HOLDEN SMITH, Louisiana State University,
Department of Chemistry The coupled dynamics of molecular chromophores and plasmons at surface of metal nanostructures are important for a range of
processes such as molecular sensing, light harvesting, and near-field photochemistry. Modeling these dynamics from first principles, however, is challenging, as
the large system sizes precludes a purely quantum mechanical treatment. In this talk I will present an approach based on propagating the plasmonic currents
and fields using electrodynamics (finite-difference time-domain) with each chromophore described using an isolated quantum sub-region embedded in the overall
classical background. This approach can be readily parallelized over these quantum regions, which enables large multiscale simulations of tens or hundreds of
dyes, each of which is described individually by real-time time-dependent density functional theory. Application to gold nanoparticles coated with malachite green
and rhodamine 6G monolayers shows good agreement with experimentally measured coupling spectra, including the polariton peaks, as well as the plasmon and
molecular depletions.
1 This research was supported by the Louisiana Board of Regents Research Competitiveness Subprogram under contract number LEQSF(2014-17)-RD-
A-0.
1:27PM F25.00008 Modeling electronic trap state distributions in nanocrystalline anatase1 ,

NAM LE, NRC Postdoctoral Associate, US Naval Research Laboratory, Washington DC 20375, IGOR SCHWEIGERT, Code 6189, US Naval Research Laboratory,
Washington DC 20375 The charge transport properties of nanocrystalline TiO2 films, and thus the catalytic performance of devices that incorporate them,
are affected strongly by the spatial and energetic distribution of localized electronic trap states. Such traps may arise from a variety of defects: Ti interstitials, O
vacancies, step edges at surfaces, and grain boundaries. We have developed a procedure for applying density functional theory (DFT) and density functional tight
binding (DFTB) calculations to characterize distributions of localized states arising from multiple types of defects. We have applied the procedure to investigate
how the morphologies of interfaces between pairs of attached anatase nanoparticles determine the energies of trap states therein. Our results complement recent
experimental findings [1] that subtle changes in the morphology of highly porous TiO2 aerogel networks can have a dramatic effect on catalytic performance,
which was attributed to changes in the distribution of trap states. [1] P. A. DeSario et al. J. Phys. Chem. C 119, 17529 (2015).
1 Thiswork was supported by the U.S. Naval Research Laboratory via the National Research Council and by the Office of Naval Research through the
U.S. Naval Research Laboratory.
1:39PM F25.00009 Ultrafast Dynamics of Vibration-Cavity Polariton Modes , JEFF OWRUTSKY, ADAM
DUNKELBERGER, KENAN FEARS, BLAKE SIMPKINS, Chemistry Division, Naval Research Laboratory, BRYAN SPANN, National Institute of Standards and
Technology Vibrational modes of polymers, liquids, and solvated compounds can couple to Fabry-Perot optical cavity modes, creating vibration-cavity
polariton modes whose energy tunes with the cavity length and incidence angle. Here we report the pump-probe infrared spectroscopy of vibration-cavity
polaritons in cavity-coupled W(CO)6 . At very early times, we observe quantum beating between the two polariton states find an anomalously low degree
of excitation. After the quantum beating, we directly observe spectroscopic signatures of excited-state absorption from both polariton modes and uncoupled
reservoir modes. An analytical expression for cavity transmission reproduces these signatures. The upper polariton mode relaxes ten times more quickly than
the uncoupled vibrational mode and the polariton lifetime depends on the angle of incidence of the infrared pulses. Coupling to an optical cavity gives a means
of control of the lifetime of vibration-cavity polaritons and could have important implications for chemical reactivity in vibrationally excited molecules.

Session F26 DCP: Advances in Molecular Dynamics Simulation: From Atomistic to Coarse
Grained Models - III 289 - Angel Garcia, Los Alamos National Laboratory
11:15AM F26.00001 Variationally optimal selection of slow coordinates and reaction coordi-
nates in macromolecular systems1 , FRANK NOE, Freie Universitt Berlin To efficiently simulate and generate understanding from
simulations of complex macromolecular systems, the concept of slow collective coordinates or reaction coordinates is of fundamental importance. Here we will
introduce variational approaches to approximate the slow coordinates and the reaction coordinates between selected end-states given MD simulations of the
macromolecular system and a (possibly large) basis set of candidate coordinates. We will then discuss how to select physically intuitive order paremeters that
are good surrogates of this variationally optimal result. These result can be used in order to construct Markov state models or other models of the stationary
and kinetics properties, in order to parametrize low-dimensional / coarse-grained model of the dynamics.
1 Deutsche Forschungsgemeinschaft, European Research Council
11:51AM F26.00002 Brownian dynamics simulations of lipid bilayer membrane with hydrody-
namic interactions in LAMMPS , SZU-PEI FU, YUAN-NAN YOUNG, New Jersey Inst of Tech, ZHANGLI PENG, University of Notre
Dame, HONGYAN YUAN, University of Rhode Island Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simula-
tions. Numerical efficiency has been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm
so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles
to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work
we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the
effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account
for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J)
potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different
enclosed volume.
12:03PM F26.00003 Improving density functional tight binding predictions of free energy
surfaces for peptide condensation reactions in solution1 , MATTHEW KROONBLAWD, NIR GOLDMAN, Lawrence Livermore
Natl Lab First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible
time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding
(DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good
transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories
can improve the formers accuracy for chemistry that is fast relative to DFT simulation times (<10 ps), but the effects on slow chemistry and the free energy
surface are not well-known. We present a force matching approach to increase the accuracy of DFTB predictions for free energy surfaces. Accelerated sampling
techniques are combined with path collective variables to generate the reference DFT data set and validate fitted DFTB potentials without a priori knowledge
of transition states. Accuracy of force-matched DFTB free energy surfaces is assessed for slow peptide-forming reactions by direct comparison to DFT results
for particular paths. Extensions to model prebiotic chemistry under shock conditions are discussed.
1 This
07NA27344.
12:15PM F26.00004 Increasing the power of accelerated molecular dynamics methods and
plans to exploit the coming exascale1 , ARTHUR VOTER, Los Alamos National Laboratory Many important materials processes take
place on time scales that far exceed the roughly one microsecond accessible to molecular dynamics simulation. Typically, this long-time evolution is characterized
by a succession of thermally activated infrequent events involving defects in the material. In the accelerated molecular dynamics (AMD) methodology, known
characteristics of infrequent-event systems are exploited to make reactive events take place more frequently, in a dynamically correct way. For certain processes,
this approach has been remarkably successful, offering a view of complex dynamical evolution on time scales of microseconds, milliseconds, and sometimes
beyond. We have recently made advances in all three of the basic AMD methods (hyperdynamics, parallel replica dynamics, and temperature accelerated
dynamics (TAD)), exploiting both algorithmic advances and novel parallelization approaches. I will describe these advances, present some examples of our latest
results, and discuss what should be possible when exascale computing arrives in roughly five years.
1 Fundedby the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, and by the Los Alamos
Laboratory Directed Research and Development program.
12:51PM F26.00005 On the intrinsic flexibility of the opioid receptor through multiscale mod-
eling approaches , DANIEL VERCAUTEREN, MATHIEU FOSSPR, LAURENCE LEHERTE, Univ Namur, AATTO LAAKSONEN, Stockholm Univ
Numerous releases of G protein-coupled receptors crystalline structures created the opportunity for computational methods to widely explore their dynamics.
Here, we study the biological implication of the intrinsic flexibility properties of opioid receptor OR. First, one performed classical all-atom (AA) Molecular
Dynamics (MD) simulations of OR in its apo-form. We highlighted that the various degrees of bendability of the -helices present important consequences on
the plasticity of the binding site. Hence, this latter adopts a wide diversity of shape and volume, explaining why OR interacts with very diverse ligands. Then,
one introduces a new strategy for parameterizing purely mechanical but precise coarse-grained (CG) elastic network models (ENMs). The CG ENMs reproduced
in a high accurate way the flexibility properties of OR versus the AA simulations. At last, one uses network modularization to design multi-grained (MG) models.
They represent a novel type of low resolution models, different in nature versus CG models as being true multi-resolution models, i.e., each MG grouping a
different number of residues. The three parts constitute hierarchical and multiscale approach for tackling the flexibility of OR.
1:03PM F26.00006 Scalable and fast concurrent multiscale molecular simulation with predic-
tive parallelization scheme , HORACIO V. GUZMAN, Max Planck Institute for Polymer Research, CHRISTOPH JUNGHANS, Computer,
Computational, and Statistical Sciences Division, Los Alamos National Laboratory, KARSTEN KREIS, AOIFE FOGARTY, KURT KREMER, TORSTEN
STUEHN, Max Planck Institute for Polymer Research Concurrent multiscale simulation enables the study of molecular systems with different resolutions in
specific subdomains of a simulation box. Modeling soft-matter and biological systems in the context of multiscale simulations are challenging research avenues
which drive the permanent development of new simulation methods and algorithms. In computational terms, those methods require parallelization schemes
that make productive use of computational resources for each simulation and from its genesis. Here, we introduce the dual resolution domain decomposition
algorithm that is a combination of a resolution sensitive spatial domain decomposition with an initial sliding subdomain-walls procedure. The algorithm modeling
is presented for dual resolution systems in terms of scaling properties as a function of the size of the low-resolution region and the high to low resolutions ratio.
The algorithm competences are validated within adaptive resolution simulations, by comparing its scalability and speedup to a spatial domain decomposition.
Two representative adaptive resolution simulations have been employed in this work, namely, a biomolecule solvated in water and water in an ideal gas reservoir.
1:15PM F26.00007 Chiral pathways in DNA dinucleotides using gradient optimized refinement
along metastable borders1 , PABLO ROMANO, MARINA GUENZA, University of Oregon Department of Chemistry and Biochemistry We
present a study of DNA breathing fluctuations using Markov state models (MSM) with our novel refinement procedure. MSM have become a favored method
of building kinetic models, however their accuracy has always depended on using a significant number of microstates, making the method costly. We present
a method which optimizes macrostates by refining borders with respect to the gradient along the free energy surface. As the separation between macrostates
contains highest discretization errors, this method corrects for any errors produced by limited microstate sampling. Using our refined MSM methods, we
investigate DNA breathing fluctuations, thermally induced conformational changes in native B-form DNA. Running several microsecond MD simulations of DNA
dinucleotides of varying sequences, to include sequence and polarity effects, weve analyzed using our refined MSM to investigate conformational pathways
inherent in the unstacking of DNA bases. Our kinetic analysis has shown preferential chirality in unstacking pathways that may be critical in how proteins
interact with single stranded regions of DNA. These breathing dynamics can help elucidate the connection between conformational changes and key mechanisms
within protein-DNA recognition.
1 NSF Chemistry Division (Theoretical Chemistry), the Division of Physics (Condensed Matter: Material Theory), XSEDE
1:27PM F26.00008 Normal mode analysis on the relaxation of an excited nitromethane

molecule in argon bath1 , LUIS RIVERA-RIVERA, Department of Chemistry, Texas AM University, College Station, TX77843, ALBERT
WAGNER, Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439 In our previous work [J. Chem. Phys. 142, 014303
(2015)] classical molecular dynamics simulations followed in an Ar bath the relaxation of nitromethane (CH3 NO2 ) instantaneously excited by statistically dis-
tributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm, a range spanning the breakdown of the
isolated binary collision approximation. Both rotational and vibrational energies exhibit multi-exponential decay. This study explores mode-specific mechanisms
at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997)], one can show
that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational
and rotational normal modes. Then the saved CH3 NO2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be
monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. Increasing pressure can
be shown to increasingly interfere with post-collision IVR.
1 The work was supported by the U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences, and Biosciences Division
1:39PM F26.00009 Coarse-Graining of Polymer Dynamics via Energy Renormalization , WENJIE

XIA, National Institute of Standards and Technology, JAKE SONG, Northwestern University, FREDERICK PHELAN, JACK DOUGLAS, National Institute of
Standards and Technology, SINAN KETEN, Northwestern University The computational prediction of the properties of polymeric materials to serve the
needs of materials design and prediction of their performance is a grand challenge due to the prohibitive computational times of all-atomistic (AA) simulations.
Coarse-grained (CG) modeling is an essential strategy for making progress on this problem. While there has been intense activity in this area, effective methods of
coarse-graining have been slow to develop. Our approach to this fundamental problem starts from the observation that integrating out degrees of freedom of the
AA model leads to a strong modification of the configurational entropy and cohesive interaction. Based on this observation, we propose a temperature-dependent
systematic renormalization of the cohesive interaction in the CG modeling to recover the thermodynamic modifications in the system and the dynamics of the
AA model. Here, we show that this energy renormalization approach to CG can faithfully estimate the diffusive, segmental and glassy dynamics of the AA model
over a large temperature range spanning from the Arrhenius melt to the non-equilibrium glassy states. Our proposed CG strategy offers a promising strategy
for developing thermodynamically consistent CG models with temperature transferability.
1:51PM F26.00010 Exploring the Space of Coarse-Grained Models1 , THOMAS FOLEY, Penn State Physics
and Chemistry, M. SCOTT SHELL, UCSB Chemical Engineering, WILLIAM NOID, Penn State Chemistry Using the exactly renormalizable Gaussian network
model, we extend upon a previous study which explored the impact of resolution upon information and entropy in coarse-grained models. In this work, we exploit
an intuitive decomposition of the coarse-grained Potential of Mean Force (PMF) under a given mapping into entropic and energetic terms. Focusing on the
entropic term as a measure of information loss, we explore the space of all mappings using Monte Carlo simulations in order to characterize the structure and
features of this space. Applying a statistical mechanical analysis to this system yields valuable insight into the mapping problem of coarse-grained modeling.
1 We acknowledge support from the NSF, Alfred P. Sloan Foundation, and KITP.
2:03PM F26.00011 Predicting Viscosity of Complex Lubricant Molecules with Ester Functional
Groups using Nonequilibrium Molecular Dynamics Simulations.1 , M A SABUJ, Dave C. Swalm School of Chemical
Engineering, Mississippi State University., NEERAJ RAI, Dave C. Swalm School of Chemical Engineering, Mississippi State University and Center for Advanced
Vehicular Systems, Mississippi State University The knowledge of transport properties (viscosity and diffusion) are important for a number of wide range of
industrial applications. Although molecular simulations have made tremendous progress in the last decade in predicting thermodynamic and transport properties
based only on molecular structure, predicting viscosities with good accuracy has remained a significant challenge. Here, we use nonequilibrium molecular dynamics
simulation (NEMD) to predict shear viscosity of four different but structurally similar pentaerythritol ester (PE) molecules at five different temperatures and
five different pressures using the TraPPE-UA force field. Our calculations shows that TraPPE force field can predict shear viscosity values within 10 \% of
experimental measurements. Furthermore, PE molecules absorb moistures from atmosphere; therefore, the change of viscosity was calculated in the presence of
5, 10 and 25 mole \% of water. Structural analysis was provided to get molecular insights and relative order of viscosity. The free volume concept can predict
the pressure dependence of viscosity very well, a quantitative and rigorous analysis of the pressure dependence of viscosity was provided in terms of the free
volume of the liquid.
1 Effort sponsored by the Engineering Research & Development Center under Cooperative Agreement number W912HZ-15-2-0004.

Session F27 FIAP: Semiconductors and the Hall Effect II. 290 - Ali Yazdani, Princeton University
11:15AM F27.00001 Observation of a nematic quantum Hall liquid on the surface of bismuth ,
BENJAMIN E. FELDMAN, MALLIKA T. RANDERIA, ANDRAS GYENIS, Princeton University, FENGCHENG WU, University of Texas at Austin, HUIWEN JI,
ROBERT J. CAVA, Princeton University, ALLAN H. MACDONALD, University of Texas at Austin, ALI YAZDANI, Princeton University Nematic quantum
fluids with wavefunctions that break the underlying crystalline symmetry can spontaneously form as a result of electronic correlations. We examine the quantum
Hall states that arise in high magnetic fields from anisotropic hole pockets on the Bi(111) surface. Spectroscopy performed with a scanning tunneling microscope
shows that a combination of local strain and exchange interactions lift the six-fold Landau level degeneracy to form three valley-polarized quantum Hall states.
We image the resulting anisotropic wavefunctions and show that they have a different orientation for each broken-symmetry state. Our measurements provide a
direct spatial signature of a local domains of a nematic quantum Hall liquid. Moreover, this is the first material system where the role of electronic interactions
in the formation of nematic order can be quantified and directly correlated with a microscopic theory.
11:27AM F27.00002 Imaging individual Landau Level wavefunctions on the surface of bismuth
, MALLIKA T. RANDERIA, BENJAMIN E. FELDMAN, ANDRAS GYENIS, HAO DING, Princeton University, FENGCHENG WU, University of Texas,
Austin, HUIWEN JI, ROBERT J. CAVA, Princeton University, ALLAN H. MACDONALD, University of Texas, Austin, ALI YAZDANI, Princeton University
The scanning tunneling microscope (STM) is a powerful tool to image electronic wavefunctions with high energy and spatial resolution. We examine the
quantum Hall states that arise in a high magnetic field from anisotropic hole pockets on the Bi(111) surface. Spectroscopic mapping performed with a STM at
the energies of valley-polarized Landau levels show elliptical rings of suppressed conductance centered on atomic-scale surface defects. These rings correspond
to individual cyclotron orbits whose energy has been shifted by the defect potential and the overall shape matches well to the expected Landau orbits. Our
measurements also reveal finer features of the wavefunction, which point to physics not captured by this simple analysis. We will discuss this aspect of the data
and a possible interpretation within the framework of a more comprehensive model. In addition to providing the first direct mapping of isolated cyclotron orbits,
this technique has the potential to visualize other exotic quantum wavefunctions on the atomic scale.
11:39AM F27.00003 Imaging domain walls between nematic quantum Hall phases on the
surface of bismuth , HAO DING, MALLIKA T. RANDERIA, BENJAMIN E. FELDMAN, HUIWEN JI, ROBERT J. CAVA, ALI YAZDANI, Princeton
University The sensitivity of nematic electronic phases to disorder results in short range ordering and the formation of domains. Local probes are required
to investigate the character of these domains and the boundaries between them, which remain hidden in global measurements that average over microscopic
configurations. In this talk, I will describe measurements performed with a scanning tunneling microscope to study local nematic order on the surface of bismuth
at high magnetic field. By imaging individual anisotropic cyclotron orbit wavefunctions that are pinned to atomic-scale surface defects, we directly resolve local
nematic behavior and study the evolution of nematic states across a domain wall. Through spectroscopic mapping, we explore how the broken-symmetry Landau
levels disperse across the domain wall, the influence of exchange interactions at such a boundary, and the formation of one-dimensional edge states.
11:51AM F27.00004 Surface Transport and Quantum Hall Effect in Ambipolar Black Phos-
phorus Double Quantum Wells1 , JIAWEI YANG, SON TRAN, NATHANIEL GILLGREN, TIMOTHY ESPIRITU, YANMENG SHI, University
of California, Riverside, KENJI WATANABE, TAKASHI TANIGUCHI, National Institute for Materials Science, SEONGPHILL MOON, HONGWOO BAEK,
DMITRY SMIRNOV, National High Magnetic Field Laboratory, MARC BOCKRATH, RUOYU CHEN, CHUN NING LAU, University of California, Riverside,
UNIVERSITY OF CALIFORNIA, RIVERSIDE TEAM, NATIONAL INSTITUTE FOR MATERIALS SCIENCE COLLABORATION, NATIONAL HIGH MAG-
NETIC FIELD LABORATORY COLLABORATION Quantum wells (QWs) is the most important class of devices in the study of two-dimensional (2D)
systems. Here we demonstrate facile formation of black phosphorus-based wide QWs that host double layers of charge carriers. In contrast to tradition QWs,
each 2D layer is ambipolar, and can be tuned into n-doped, p-doped or intrinsic regimes. Fully spin-polarized quantum Hall states are observed on each layer,
with Lande g-factor that is attributed to exchange interactions. Our work opens the door for using 2D semiconductors as ambipolar single, double or wide QWs
with unusual properties such as high anisotropy.
1 FAME center; NSF/ECCS 1509958; National Science Foundation Cooperative Agreement No. DMR-1157490;
12:03PM F27.00005 Landau level gaps in high mobility black phosphorus devices , SON TRAN, JIAWEI
YANG, JASON WU, Univ of California - Riverside, HONGWOO BAEK, DMITRY SMIRNOV, National High Magnetic Field Lab, TAKASHI TANIGUCHI, KENJI
WATANABE, National Institute for Materials Science, RUOYU CHEN, CHUN NING LAU, Univ of California - Riverside Black phosphorus (BP) has recently
attracted wide interest as a high mobility two-dimensional semiconductor. Here we report encapsulated few-layer BP field effect transistors achieving high
field effect mobility at cryogenic temperatures and observation of the integer quantum Hall effect in high magnetic field. We examine the devices anisotropic
transport properties and the Landau level gaps by varying temperature and magnetic field. Latest results will be discussed and compared with theoretical models.
12:15PM F27.00006 Unusual temperature dependence of quantum Hall stripes in ultra-high

quality AlGaAs/GaAs two-dimensional electron gases , MICHAEL MANFRA, QI QIAN, JAMES NAKAMURA, SAEED
FALLAHI, GEOFFREY GARDNER, Purdue University We report a temperature dependence study of anisotropic electron transport in high (N = 2, 3)
Landau levels in an ultra-high quality AlGaAs/GaAs two-dimensional electron system. At half filling, the magnetoresistance along the easy direction drops to
zero at low temperature and remains zero as temperature is decreased further, while along the hard direction it reaches a peak at intermediate temperature and
then decreases as temperature is lowered all the way down to the base temperature of our dilution refrigerator (10mK). At low temperature, time-dependent
fluctuations in longitudinal resistance become substantial and hysteresis is observed in magnetic field sweeps through =9/2, 13/2 and 15/2. The temperature
dependence of the anisotropic resistance at each half filling suggests that we are possibly observing a nascent phase transition from quantum Hall stripes to a
Wigner solid at the lowest temperatures.
12:27PM F27.00007 Electrostatic and Quantum Transport Simulations of Quantum Point

Contacts in the Integer Quantum Hall Regime1 , HARSHAD SAHASRABUDHE, SAEED FALLAHI, JAMES NAKAMURA,
MICHAEL POVOLOTSKYI, BOZIDAR NOVAKOVIC, RAJIB RAHMAN, MICHAEL MANFRA, GERHARD KLIMECK, Purdue University, West Lafayette
Quantum Point Contacts (QPCs) are extensively used in semiconductor devices for charge sensing, tunneling and interference experiments. Fabry-Perot
interferometers containing 2 QPCs have applications in quantum computing, in which electrons/quasi-particles undergo interference due to back-scattering from
the QPCs. Such experiments have turned out to be difficult because of the complex structure of edge states near the QPC boundary. We present realistic
simulations of the edge states in QPCs based on GaAs/AlGaAs heterostructures, which can be used to predict conductance and edge state velocities. Conduction
band profile is obtained by solving decoupled effective mass Schrodinger and Poisson equations self-consistently on a finite element mesh of a realistic geometry.
In the integer quantum Hall regime, we obtain compressible and in-compressible regions near the edges. We then use the recursive Greens function algorithm to
solve Schrodinger equation with open boundary conditions for calculating transmission and local current density in the QPCs. Impurities are treated by inserting
bumps in the potential with a Gaussian distribution. We compare observables with experiments for fitting some adjustable parameters.
1 The authors would like to thank Purdue Research Foundation and Purdue Center for Topological Materials for their support.
12:39PM F27.00008 Optical Radiation from Integer Quantum Hall States in Dirac Materials ,
MICHAEL GULLANS, JACOB TAYLOR, NIST - Natl Inst of Stds & Tech, POUYAN GHAEMI, City College of the City University of New York, MOHAMMAD
HAFEZI, University of Maryland, College Park Quantum Hall systems exhibit topologically protected edge states, which can have a macroscopic spatial
extent. Such edge states provide a unique opportunity to study a quantum emitter whose size far exceeds the wavelength of emitted light. To better understand
this limit, we theoretically characterize the optical radiation from integer quantum Hall states in two-dimensional Dirac materials. We show that the scattered
light from the bulk reflects the spatial profile of the wavefunctions, enabling spatial imaging of the disorder landscape. We find that the radiation from the edge
states are characterized by the presence of large multipole moments in the far-field. This multipole radiation arises from the transfer of angular momentum
from the electrons into the scattered light, enabling the generation of coherent light with high orbital angular momentum.
12:51PM F27.00009 Generic Hall viscosity and response functions in the IQHE1 , YU SHEN, F. D. M.
HALDANE, Princeton Univ We reformulate the Hall viscosity for the IQHE in the most generic case without rotational or Galilean symmetry. By defining
the stress-energy tensor as the response to strain of the matter fields rather than to variation of the metric (which doesnt exist at the absence of rotational
symmetry), we differentiate between covariant and contravariant indices to clarify the structure of the tensor. Generic density/current response functions are
also calculated. The simple identification of the q 2 term of the Hall conductance as the Hall viscosity breaks down and we show that the q 2 term consists of a
universal part that is proportional to the Hall viscosity tensor and other non-universal Landau-level-mixing terms that depend on the details of the Hamiltonian.
In the Galilean limit, the formula reduces to the previously found form.
1 This work is partly supported by DOE grant No. DE-SC0002140 and the W. M. Keck Foundation.
1:03PM F27.00010 Effect of alloy disorder on quantum Hall stripes1 , Q. SHI, M. ZUDOV, University of
Minnesota, J. WATSON, G. GARDNER, M. MANFRA, Purdue University It is widely believed that quantum Hall stripes are best observed in very clean
GaAs samples. However, the role of disorder on stripes has not been systematically studied and remains poorly understood. Here, we report studies on the
impact of alloy disorder, controlled by the aluminum content x in the Alx Ga1x As channel (x = 0 0.0078), in a series of otherwise similar quantum wells. We
investigate how alloy disorder affects the low temperature transport, as well as the melting transition of stripes at elevated temperatures, and compare them to
the bubble phases. We also discuss the impact of alloy disorder on the reorientation of stripes by an in-plane magnetic field.
1 The work at Minnesota (Purdue) was supported by DOE Award ER 46640-SC0002567 (DE-SC0006671).
1:15PM F27.00011 Band structure in bulk entanglement spectrum of quantum Hall state1 ,
CHI-KEN LU, D.-W. CHIOU, F.-L. LIN, National Taiwan Normal University We study the bulk entanglement spectrum of integer quantum Hall state with
a symmetric checkerboard partition of space. By reformulating the correlation matrix in a guiding center representation, we show that the problem is mapped
to a two-dimensional lattice with unit vector determined by the field and partition grid. The bulk entanglement spectrum shows the particle-hole symmetry and
the band touching, whic are related to the dual symmetry of partition and the Chern number, respectively. Ref. 1 T. Hsieh and L. Fu, PRL 113, 106801 (2014).
Ref. 2 Q. Zhu, X. Wan, and G.-M. Zhang, PRB 90 235134 (2014). Ref. 3 C.-K. Lu, D. Chiou, and F. Lin PRB 92 075130 (2015).
1 The work was supported by Ministry of Science and Technology Taiwan
1:27PM F27.00012 SU(4) quantum Hall skyrmions in graphene in the quarter-filled N=0
Landau level1 , YUNLONG LIAN, MARK-OLIVER GOERBIG, Laboratoire de Physique des Solides CNRS-UMR-8502, France, ACHIM ROSCH, Institute
for Theoretical Physics, University of Cologne, Germany, QUANTUMHALLSKYRMION COLLABORATION Skyrmions are present in multi-component
quantum Hall systems where the splittings of Landau sub-levels are small compared to the Coulomb energy. Using a minimal field theory obtained by a
variational approach, we study various types of charge-1 skyrmions in the vicinity of the quarter-filled N=0 Landau level of graphene. We find novel texture
states in the spin-pseudospin-entanglement channel, as well as the transitions between phases corresponding to different skyrmion types [1]. Our studies provide
references for STM/STS imaging of the textured quantum Hall states in graphene and suggest a refined picture for charge transport in the multi-component
quantum Hall systems. [1] Lian et al., PRL 117,056806(2016)
1 Y-L is supported by the CSC scholarship.
1:39PM F27.00013 Wigner function of a quantum Hall edge channel excited at GHz frequency1
, ARTHUR MARGUERITE, Laboratoire Pierre Aigrain, ENS Paris, CNRS, CLMENT CABART, Laboratoire de physique, ENS de Lyon, JEAN MARC BERROIR,
BERNARD PLAAIS, Laboratoire Pierre Aigrain, ENS Paris, CNRS, YONG JIN, ANTONELLA CAVANNA, Centre de nanoscience et nanotechnologie, Marcoussis,
GWENDAL FVE, Laboratoire Pierre Aigrain, ENS Paris, CNRS In the rapidly evolving field of quantum computing, tremendous efforts have been made
to realize phase-coherent electronics in the hope to process quantum information encoded on the electronic degrees of freedom. It is now possible to create
and propagate quantum states with finite temporal and energy extensions. Although differential conductance or current fluctuations enable to recover energy
distribution averaged in time of these states, it does not permit a complete reconstruction of a quantum state. To access, for instance, its Wigner distribution
one needs a tomography protocol. We will present the implementation of such a protocol in a 2 dimensional electron gas in the regime of integer quantum Hall
effect where the 4 terminals geometry allows to separate the source from the probe. Although the protocol is fully universal, we tested it on an edge channel
excited with a sinusoidal drive. This creates a many excitations state that, for hf kT, differs from a simple Fermi sea with a time-varying chemical potential.
Indeed, we were able to measure negativities in the Wigner function at a frequency drive of 9 GHz. This is a manifestation of photo-assisted transport which is
quantized by nature.
1 European Research Council and Agence Nationale de la recherche
1:51PM F27.00014 Temperature-induced reorientation of quantum Hall stripes1 , M. ZUDOV, Q. SHI,

University of Minnesota, B. FRIESS, J. SMET, Max-Planck-Institute for Solid State Research, J. WATSON, G. GARDNER, M. MANFRA, Purdue University
We report observation of orthogonal orientations of quantum Hall stripes detected in magnetoresistance measured at different temperatures in a high-quality
GaAs quantum well with the magnetic field tilted slightly away from the sample normal. Despite non-hysteretic magnetoresistance at low and high temperatures,
field-cooling at a fixed filling factor close to = 9/2 and observation of hysteresis at intermediate temperatures allow us to conclude that the stripes orientation
at low temperature is metastable. These findings suggest that low-temperature magnetotransport data should be treated with caution as they do not necessarily
reveal the true ground state, and that the native symmetry-breaking potential has a very weak temperature dependence.
1 The work at Minnesota (Purdue) was supported by DOE Award ER 46640-SC0002567 (DE-SC0006671).
2:03PM F27.00015 Hydrodynamic Electron Flow and Hall Viscosity1 , THOMAS SCAFFIDI, UC Berkeley,
PHILIP MOLL, PALLAVI KUSHWAHA, NABHANILA NANDI, BURKHARD SCHMIDT, ANDREW MACKENZIE, MPI Dresden, JOEL MOORE, UC Berkeley
In metallic samples of small enough size and sufficiently strong electron-electron scattering, the viscosity of the electron gas can become the dominant process
governing transport. In this regime, momentum is a long-lived quantity whose evolution is described by an emergent hydrodynamical theory for which bounds
on diffusion were conjectured based on an holographic correspondence. Furthermore, breaking time-reversal symmetry can lead to the appearance of an odd
component to the viscosity called the Hall viscosity which has attracted a lot of attention recently due to its quantized nature in gapped systems but still eludes
experimental confirmation. Based on microscopic calculations, we discuss how to measure the effects of both the even and odd components of the viscosity
using hydrodynamic electronic transport in mesoscopic samples under applied magnetic fields.
1 Gordon and Betty Moore Foundation

Session F28 DMP FIAP DCOMP: Dopants and Defects in Semiconductors IV: Nitrides 291 -
Nicholas Harmon, University of Iowa
11:15AM F28.00001 Defect related electrical and optical properties of AlN bulk crystals grown
by physical vapor transport , KLAUS IRMSCHER, Leibniz Institute for Crystal Growth, Berlin AlN crystallizes thermodynamically stable
in the wurtzite structure and possesses a direct band gap of about 6 eV. It is the ideal substrate for the epitaxial growth of Al-rich Alx Ga1x N films that
enable deep ultraviolet (UV) emitters. Appropriate AlN bulk crystals can be grown by physical vapor transport (PVT). Besides high structural perfection, such
substrate crystals should be highly UV transparent and ideally, electrically conductive. It is well known that point defects like impurities and intrinsic defects may
introduce electronic energy levels within the bandgap, which lead to additional optical absorption or electrical compensation. Among the impurities, which may
be incorporated into the AlN crystals during PVT growth at well above 2000 C, oxygen, carbon, and silicon play the major role. Based on our own experimental
data as well as on experimental and theoretical results reported in literature, we discuss energy levels, charge states and possible negative-U behavior of these
impurities and of vacancy-type defects. In particular, we develop a model that explains the absorption behavior of the crystals in dependence on the Fermi level
that can be controlled by the growth conditions, including intentional doping. Further, we pay attention on spectroscopic investigations giving direct evidence
for the chemical nature and atomic arrangement of the involved point defects. As examples local vibrational mode (LVM) spectroscopy of carbon related defects
and recent reports of electron paramagnetic resonance (EPR) spectroscopy are discussed.
11:51AM F28.00002 Effects of Sc-doping on the structure and physical properties of AlN: first-
principles studies1 , CHENGXIN WANG, ZHIFAN WANG, Chengdu Green Energy and Green Manufacturing Technology RD Center, YANNING
ZHANG, University of Electronic Science and Technology of China, CHENGDU GREEN ENERGY AND GREEN MANUFACTURING TECHNOLOGY RD
CENTER COLLABORATION, UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA COLLABORATION It was found in experiments
that Sc doping can significantly improve the piezoelectric property of wurtzite AlN, making AlNSc compounds promising in the applications of piezoelectric
acoustic device. However, the piezoelectric constant of Al1x NScx drops quickly if the Sc doping content is larger than 43%, probably due to the phase transition
of Al1x NScx ..1, 2 In this work, we performed systematic first principles calculations on the strutural, mechanical and physical properties of Sc-doped AlN, as
a dependence of Sc compositions, so as to understand how the Sc-doping affects the properties of AlN. The calculated lattice parameters and piezoelectric
constant corresponds well with the experimental data, reaching to the peak at x = 43.5%. Also we found that with the increasing Sc contents, the elastic
constants of C33 , C11 and C44 decarese, whereas C12 and C13 increase. The total energy calculations show that Al1x NScx with a wurtzite phase is more
stable than the rocksalt phase as x <31.25%, and then the rocksalt Al1x NScx that has few peizoelectric property is energetically preferred. Ab-initio molecular
dynamic (AIMD) studies were further employed to analyze the phase transition of Al0.5 NSc0.5 . .1. A. Morito, K. Toshihiro, K. Kazuhiko, T. Akihiko, T.
Yukihiro and K. Nobuaki, Advanced Materials 21, 593-596 (2009). 2. O. Leon, A. Morn and R. Gonzalez, Applied Physics Letters 95, 162107-162107-162103
(2009).
1 National Natural Science Foundation of China (Grants No. 61574131) and China Postdoctoral Science Foundation (Grants No. 2016M592703)
12:03PM F28.00003 Frequency-dependent EPR studies of strain localized around the Mg

acceptor in free-standing GaN1 , USTUN SUNAY, MARY ZVANUT, JAMIYANAA DASHDORJ , Univeristy of Alabama at Birmingham,
JACOB LEACH, Kyma Technologies GaN is known for its applications in LEDs, but limited information exists about the local environment of Mg, the
only p-dopant in GaN. We investigate GaN:Mg samples and report non-uniform strain around Mg acceptors and estimate a maximum hyperfine splitting using
variable frequency electron paramagnetic resonance (EPR). We conducted EPR experiments at 4 K from 9.4 to 150 GHz to study strain variations local to Mg
via analysis of the full width at half maximum (FWHM) of the Mg-acceptor signal. 1 mm-thick free-standing hydride vapor phase epitaxy grown GaN with a
Mg concentration of 6x1018 cm3 was studied so that the Mg could be probed in a minimally strained environment. The results are then compared with those
from 4x1019 cm3 Mg thin-film heteroepitaxial samples where the strain is thought to be significant. In the free-standing crystals, The FWHM of the Mg EPR
signal increases monotonically as the microwave frequency increases, indicating variations in strain among Mg acceptors. The maximum value of the hyperfine
splitting, extracted from the zero-frequency limit, is estimated to be 120 G. Measurements obtained at 9.4 GHz suggest that the average strain around the Mg
in films is at least an order of magnitude greater than in the free-standing GaN.
1 Supported by NSF/DMR 1606765
12:15PM F28.00004 Charge Transfer in Compensated GaN:Be Substrates Observed with Mag-
netic Resonance1 , WILLIAM WILLOUGHBY, MARY ELLEN ZVANUT, JAMIYANAA DASHDORJ, University of Alabama at Birmingham, MICHAL
BOCKOWSKI, Institute of High Pressure Physics, Warsaw, Poland GaN:Be layers are used for electrical isolation, and the broad Be-related yellow lumines-
cence (YL) may be used for white-light production. To understand this behavior, we investigate charge transfer using photo-induced electron paramagnetic
resonance (EPR). GaN substrates grown from Ga solution under high N pressure (HNPS) and doped with 1019 O/cm3 and 1017 to 1019 Be/cm3 were studied
using time-dependent photo-EPR at 3.5 K. Excitation with Eph >2.6 eV increased EPR amplitude, while subsequent illumination with Eph >1 eV quenched
EPR. A charge transfer model fit to the data included electron-excitation, capture onto ionized donors and neutral acceptors, and recombination of neutral
donors and acceptors. The spectral dependence of the optical absorption cross-section of the negative charge state (A ) of a Be-related acceptor revealed an
acceptor level EV + 0.7 eV and structural relaxation of 0.5 eV for the A A0 + e CB transition. Preliminary analysis of quenching suggests an acceptor
level at EV + 1 eV and a relaxation of 1 eV for A0 + e VB A . The deep acceptor level provides an explanation for the efficacy of Be in producing
resistive substrates and for the YL mechanism used for light conversion.
1 Supported by NSF 1308446

12:27PM F28.00005 Mg acceptors and the ultraviolet band in Mg-doped GaN.1 , IBRAHIMA DIALLO,
DENIS DEMCHENKO, MICHAEL RESHCHIKOV, Virginia Commonwealth Univ The sharp ultraviolet luminescence (UVL) band with a maximum photo-
luminescence and zero-phonon line at approximately 3.25-3.30 eV is observed in magnesium (Mg) doped GaN. Using the hybrid density functional method, we
calculate electronic and optical properties of Mg acceptors in GaN. We show that Mg substituting Ga is responsible for the experimentally observed sharp UVL
band in Mg-doped GaN. We also analyze the dual nature of Mg acceptors in GaN.
1 National Science Foundation (DMR-1410125)
12:39PM F28.00006 Investigating doping effects in III-nitride materials by large-scale hybrid-

functional calculations , YING-CHIH CHEN, QING SHI, VINCENT MICHAUD-RIOUX, HONG GUO, McGill University Electronic properties of
semiconductors is strongly influenced by the presence of dopants. Large supercells having over a thousand atoms need to be calculated for dopant concentration
below 1% in standard density functional theory (DFT). To deal with the band gap issue of DFT with local/semilocal functionals, the hybrid-functional which
mixes the exact exchange (EXX) with semilocal correlation, is often an effective approach. However, performing hybrid-functional simulation with large number
of atoms is a challenge. To this end, we have implemented EXX in the framework of numerical atomic orbital (NAO) and pseudopotential which allows us
to accurately calculate electronic structures of semiconductors with very small doping concentrations. We show that, (i) the calculated band gap and band
structure of semiconductors are accurately comparable with plane-wave and projector augmented wave methods; and (ii) the band gap is nonlinearlly depended
on the doping-concentration from 0.1% to 3% in gallium-nitride (GaN) crystals. The numerically very efficient NAO hybrid-functional approach is powerful for
investigating semiconductor materials whenever the supercell contains more than several hundred atoms and beyond.
12:51PM F28.00007 Schrodinger-Poisson Modeling of Alx Ga1x N/GaN Heterostructures Em-

ploying Tailored Depth-Dependent Aluminum Concentration for Polarization Grading1 , JEFFREY
CALAME, IGOR CHERNYAVSKIY, MARIO ANCONA, DAVID MEYER, Naval Research Laboratory Polarization-gradient profiling of Alx Ga1x N/GaN het-
erostructures in the vertical (depth) direction, achieved by deliberate spatial tailoring of the aluminum concentration profile, can be used to control the spatial
structure of the conducting electron gas in high electron mobility transistors. In particular, the typical two-dimensional electron gas of abrupt heterostructures
can exhibit a more three-dimensional distribution in graded structures. This offers the possibility of improved device linearity through deliberate vertical het-
erostructure engineering, which can minimize or compensate for various scattering mechanisms that contribute to nonlinearity. Schrodinger-Poisson modeling
(i.e., the Hartree approximation) is used to study the electron density profiles that result from such deliberate grading, and how those profiles evolve with the
application of biasing vertical electric fields across the heterostructure. Implications of the results on device linearity will be discussed. Comparisons between
the electron density profiles predicted by the Schrodinger-Poisson modeling and those obtained by density-gradient theory will be made in selected examples.
1 Work supported by the U.S. Office of Naval Research
1:03PM F28.00008 Optoelectronic Properties of Point Defects in Gallium Nitride: A Many-

Body Perturbation Theory Perspective1 , KIRK LEWIS, SAHAR SHARIFZADEH, Boston University Gallium nitride (GaN) and
related alloys form a class of wide bandgap semiconductors that have broad applications in optoelectronics technology such as blue/ultraviolet optical devices and
power electronics. However, these materials generally grow with high defect densities, which can substantially degrade their optical and electronic properties. An
accurate and detailed knowledge of the influence of defects on the optoelectronic properties of these materials is central to the design of new high-performance
materials. We employ first-principles many-body perturbation theory within the GW/BSE approximation to investigate the influence of defects on the optical
and electronic properties of bulk GaN, taking the nitrogen vacancy as an example. GW calculations predict that introduction of the vacancy results in significant
modification of the electronic properties of GaN due to the presence of shallow trap states, an effect that is partially captured by standard DFT. Additionally,
we predict strong exciton binding energies associated with excitations near defects. Our analysis suggests that it is necessary to go beyond standard DFT to
understand excited-states near shallow defects.
1 The authors gratefully acknowledge funding support from the Army Research Laboratory and grants of computer time from the DoD HPMC at the
U.S. Army Research Laboratory DoD DSRC as well as grants of computer time from NERSC.
1:15PM F28.00009 Structural and electronic properties of ZnGeN2 1 , NICHOLAS L. ADAMSKI, Department
of Electrical and Computer Engineering, University of California, Santa Barbara, California 93106-9560, USA, ZHEN ZHU, DARSHANA WICKRAMARATNE,
CHRIS G. VAN DE WALLE, Materials Department, University of California, Santa Barbara, California 93106-5050, USA ZnGeN2 is a direct-band-gap earth-
abundant semiconductor that is a candidate material for photovoltaic and light-emitting devices. Elucidating the potential use of ZnGeN2 in such applications
requires an accurate knowledge of its structural and electronic properties, as well as an understanding of the role of native point defects in the material at the
microscopic level. Using density functional theory with a hybrid functional, we study the structural and electronic properties of ZnGeN2 . We investigate the
role of native point defects, specifically antisites, vacancies and interstitials, and discuss their impact on electronic and optical properties.
1 This work is supported by ARO.
1:27PM F28.00010 Electronic structure and p-type doping of ZnSnN2 , TIANSHI WANG, ANDERSON
JANOTTI, CHAOYING NI, Univ of Delaware ZnSnN2 is a promising solar-cell absorber material composed of earth abundant elements. Little is known about
doping, defects, and how the valence and conduction bands in this material align with the bands in other semiconductors. Using density functional theory with
the the Heyd-Scuseria-Ernzerhof hybrid functional (HSE06), we investigate the electronic structure of ZnSnN2 , its band alignment to other semiconductors,
such as GaN and ZnO, the possibility of p-type doping, and the possible causes of the observed unintentional n-type conductivity. We find that the position
of the valence-band maximum of ZnSnN2 is 0.55 eV higher than that of GaN, yet the conduction-band minimum is close to that in ZnO. As possible p-type
dopants, we explore Li, Na, and K substituting on the Zn site. Finally, we discuss the cause of unintentional n-type conductivity by analyzing the position of
the conduction-band minimum with respect to that of GaN and ZnO.
1:39PM F28.00011 Nitrogen vacancy effects on the electronic structure of CrN1 , TOMAS ROJAS,
SERGIO E. ULLOA, Ohio University Chromium nitride (CrN) is believed to be a small indirect gap semiconductor with interesting electronic and magnetic
properties. It exhibits a phase transition at T 280K in which both the electronic and magnetic structures change from a paramagnetic cubic rock-salt to an
antiferromagnetic orthorhombic structure. However, the transport properties of CrN thin films are not fully settled, exhibiting metallic and semiconducting
behavior at low temperatures in different situations. In particular, the impact of nitrogen vacancies and other defects on the transport properties are yet to
be analyzed in detail. We have performed ab initio calculations using the LSDA+U method to examine the effect of N vacancies in bulk CrN. By replacing or
removing a nitrogen atom in an appropriately large supercell, we study the accompanying deformations of the lattice structure as well as the energetics and
spatial distribution of the associated charge and spin distribution of the defect state. We also study and compare less likely defects such as Cr, N-N and Cr-N
vacancies. Our results indicate that a high percentage of N vacancies results in a transition towards a metallic phase, which produces strong defects on the
local magnetic arrangements and may even create a small absolute magnetization.
1 Supported by NSF-DMR 1508325, and the Ohio Supercomputer Center.
1:51PM F28.00012 Prospects and limitations for p-type doping in boron nitride polymorphs1
, LEIGH WESTON, CHRIS G. VAN DE WALLE, University of California, Santa Barbara Using first-principles calculations, we examine the potential for
p-type doping of BN polymorphs via substitutional impurities. Based on density functional theory with a hybrid functional, our calculations reveal that group-IV
elements (C, Si) substituting at the N site result in acceptor levels that are more than 1 eV above the valence-band maximum in all of the BN polymorphs,
and hence far too deep to allow for p-type doping. On the other hand, group-II elements (Be, Mg) substituting at the B site lead to shallower acceptor levels.
However, for the ground-state hexagonal phase (h-BN), we show that p-type doping at the B site is inhibited by the formation of hole polarons. Our calculations
reveal that hole localization is intrinsic to sp2 bonded h-BN, and this places fundamental limits on hole conduction in this material. In contrast, the sp3 bonded
wurtzite (w-BN) and cubic (c-BN) polymorphs are capable of forming shallow acceptor levels. For Be dopants, the acceptor ionization energies are 0.31 eV and
0.24 eV for w-BN and c-BN, respectively; these values are only slightly larger than the ionization energy of the Mg acceptor in GaN.
1 This work was supported by NSF.

Session F29 FIAP: Industrial Physics Forum: Physics in the Industrial World 292 - Steven Lambert,
American Physical Society
11:15AM F29.00001 Sensing Challenges for Fully Autonomous Vehicles , JAMES MCBRIDE, Ford Motor
Company This talk will present an overview of state-of-the-art autonomous vehicles, with an emphasis on addressing some of the remaining challenges for
sensing systems.
11:51AM F29.00002 Quantum Computing , MATTHIAS STEFFEN, IBM T J Watson Res Ctr Solving computational problems
require resources such as time, memory, and space. In the classical model of computation, computational complexity theory has categorized problems according
to how difficult it is to solve them as the problem size increases. Remarkably, a quantum computer could solve certain problems using fundamentally fewer
resources compared to a conventional computer, and therefore has garnered significant attention. Yet because of the delicate nature of entangled quantum
states, the construction of a quantum computer poses an enormous challenge for experimental and theoretical scientists across multi-disciplinary areas including
physics, engineering, materials science, and mathematics. While the field of quantum computing still has a long way to grow before reaching full maturity,
state-of-the-art experiments on the order of 10 qubits are beginning to reach a fascinating stage at which they can no longer be emulated using even the fastest
supercomputer. This raises the hope that small quantum computer demonstrations could be capable of approximately simulating or solving problems that also
have practical applications. In this talk I will review the concepts behind quantum computing, and focus on the status of superconducting qubits which includes
steps towards quantum error correction and quantum simulations.
12:27PM F29.00003 Virtual Reality , CLARK DEVER, Heads Up Display No abstract available.
1:03PM F29.00004 High Power Electronics , SAMEER PENDHARKER, Texas Instruments No abstract available.
1:39PM F29.00005 A physicists journey in Silicon Valley , BRIAN WILFLEY, tbd tbd

Session F30 DMP: 2D Materials: Properties and Characterization 293 - Jiwoong Park, University of
Chicago
11:15AM F30.00001 Nonlinear light mixing by graphene plasmons , B. VAN DUPPEN, University of Antwerp,
D. KUNDYS, The University of Manchester, I. TORRE, Istutito Italiano di Tecnologia, O. P. MARSALL, F. RODRIGUEZ, The University of Manchester, M.
POLINI, Istutito Italiano di Tecnologia, A. N. GRIGORENKO, The University of Manchester Graphene is known to be a strongly optical nonlinear material.
Its nonlinear response can also be enhanced by graphene plasmons. We report a new nonlinear electro-absorption effect observed in nanostructured graphene due
to excitation of localized graphene plasmons. We experimentally detect and theoretically explain enhanced nonlinear mixing of near-infrared and mid-infrared
light in arrays of graphene nanoribbons. Strong compression of light by graphene plasmons implies that the effect is non-local in nature and orders of magnitude
larger than the conventional local graphene nonlinearity.
11:27AM F30.00002 Topological photonics in the graphene family , DIEGO DALVIT, WILTON KORT-KAMP,
Los Alamos National Laboratory, PABLO RODRIGUEZ-LOPEZ, University of South Florida, ALEJANDRO MANJAVACAS, University of New Mexico, LILIA
WOODS, University of South Florida In the last few years, notions of topology have been applied to both electronic and photonic systems, uncovering a
myriad of novel effects. The recent expansion of the graphene family by adding silicene, germanene, and stanene opens a promising platform to probe the
complex interplay between topology, photonics, and quantum materials in 2D staggered Dirac systems. A central quantity in the description of light-matter
interactions at the nanoscale is the photonic local density of states (ph-LDOS) that drives basic processes such as spontaneous emission, thermal emission and
absorption. In this talk we show that the ph-LDOS can undergo various phase transitions and present topological behavior, all enabled by the rich electronic
phase diagram of the graphene family.
11:39AM F30.00003 Defect-induced Non-linear Optical Properties in BN , YONGCHANG DONG, PRAKASH
PARAJULI, LONGYU HU, RAMAKRISHNA PODILA, APPARAO RAO, Clemson Univ Emerging two-dimensional materials are known for their excellent
optical properties. Unlike most 2D materials which display saturable absorption, boron nitride (BN) is an exception in that it exhibits multi-photon absorption.
Although a two-photon absorption process was proposed to explain intrinsic non-linear absorption in BN, we find higher order nonlinearities such as five-
photon absorption at 1064 nm. Interestingly, as will be discussed in this talk, our density functional theory calculations, finite-element analysis simulation, and
experimental studies present compelling evidence that defect-induced mid-gap states in BN reduce higher order nonlinearities to enable two-photon absorption.
Lastly, strong nonlinear light-matter interactions in BN are found to induce defects, which convert five-photon absorption to two-photon in situ.
11:51AM F30.00004 Near-field study in hBN moire superlattices. , GUANGXIN NI, UC San Diego, HAOMIN
WANG, State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of
Science, JHIHSHENG WU, UC San Diego, LINGXIU CHEN, State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and
Information Technology, Chinese Academy of Science, ALEXANDER SWINTON MCLEOD, UC San Diego, XIAOMING XIE, State Key Laboratory of Functional
Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Science, MICHAEL FOGLER, DIMITRI BASOV,
UC San Diego Interlayer coupling in atomic van der Waal (vdW) heterostructures plays a rather unique role in controlling their optical and electronic
properties. The character of the interlayer coupling can be manipulated by a particular stacking arrangement of the proximal layers and by adjusting the
orientation of the neighboring planes. The latter method is known to trigger the long-range periodic modulations referred to as moire superlattices. Implications
of moire patterns for the properties of twisted graphene bilayers and in graphene on hexagonal boron nitride (hBN) are being systematically explored. Moire
patterns in other vdW systems are yet to be revealed. Here we report the observation of moire superlattices with a giant periodicity (500 nm) in exfoliated
hBN crystals subjected to thermal treatment. A combination of atomic force topographic imaging and scanning nano-infrared spectroscopy has implicated both
strain and layer rotations in the observed effects.
12:03PM F30.00005 Direct deposition of 2D boron nitride on epitaxial graphene surfaces ,

JAMES GIGLIOTTI, Georgia Tech, XIN LI, SURESH SUNDARAM, GT-Lorraine; UMI 2958, JEAN-PHILIPPE TURMAUD, DOGUKAN DENIZ, YIRAN HU,
YUE HU, Georgia Tech, VLADIMIR PRUDKOVSKYI, Institut Nel, CNRS-Universit Grenoble Alpes, CLAIRE BERGER, Institut Nel, CNRS-Universit Grenoble
Alpes; Georgia Tech, ABDALLAH OUGAZZADEN, GT-Lorraine; UMI 2958, WALT DEHEER, Georgia Tech Despite much interest in epitaxial graphene for
nanoelectronics, integrated dielectrics remain challenging. Boron nitride (BN) is a 2D layered dielectric isomorph of graphene which greatly reduces substrate and
gate induced scattering in graphene devices. While epitaxial graphene does not suffer from substrate effects, graphene, in general, is sensitive to environmental
contamination and requires integrated gates to explore transport phenomenon and develop nanoelectronic devices. However, direct deposition of BN, as well
as other 2D semiconductors, onto epitaxial graphene is difficult as growth tends to fall into the Stranski-Krastanov regime. Here, we present evidence of 2D
BN layers deposited directly onto epitaxial graphene surfaces via a metalorganic vapor phase epitaxy (MOVPE) process utilizing triethylborane (TEB) and
ammonia as the boron and nitrogen sources, respectively. The BN layer exhibits a pleated morphology, indicative of biaxial strain in a 2D van der Waals solid.
HR-XRD indicates a highly ordered film and pure sp2 bonding throughout the BN layer was confirmed via XPS. The underlying graphene was probed with
Raman spectroscopy and LEED which show no structural change compared to before BN deposition.
12:15PM F30.00006 Optical spectroscopy and photo modification of individual single-photon

emitters in hexagonal boron nitride , HARISHANKAR JAYAKUMAR, ZAV SHOTAN, CHRISTOPHER CONSIDINE, City College of
CUNY, MAENA MAZKOIT, Center for Physical Sciences and Technology, Vilnius LT-01108, Lithuania, HELMUT FEDDER, JOERG WRACHTRUP, 3rd Physics
Institute, University of Stuttgart, 70569 Stuttgart, Germany, AUDRIUS ALKAUSKAS, Center for Physical Sciences and Technology, Vilnius LT-01108, Lithuania,
MARCUS DOHERTY, Laser Physics Centre, Research School of Physics and Engineering, Australian National University, Canberra, VINOD MENON, CARLOS
MERILES, City College of CUNY Fluorescent defects recently observed under ambient conditions in hexagonal boron nitride (h-BN) promise to open novel
opportunities for the implementation of on-chip photonic devices that rely on identical photons from single emitters. Here we report on the room temperature
photo-luminescence dynamics of individual emitters in multilayer h-BN flakes exposed to blue laser light. Comparison of optical spectra recorded at successive
times reveals considerable spectral diffusion, possibly the result of slowly fluctuating, trapped-carrier-induced stark shifts. Large spectral jumps reaching up
to 100 nm followed by bleaching are observed in most cases upon prolonged exposure to blue light, an indication of one-directional, photo-chemical changes
likely taking place on the flake surface. Remarkably, only a fraction of the observed emitters also fluoresces on green illumination suggesting a more complex
optical excitation dynamics than previously anticipated and raising questions on the physical nature of the atomic defect at play.
12:27PM F30.00007 A Novel Method for Analyzing Low Doping in Graphene1 , XUANYE WANG,
Department of Electrical anc Computer Engineering, Boston University, ANNA SWAN, Department of Electrical Engineering, Boston University Raman
spectroscopy provides a non-destructive method for analyzing graphenes properties. For example, graphenes Raman response of the G peak and 2D peak to
strain and charge has been effectively used for optically characterizing the strain and charge state [1]. The Raman peaks shift nearly linearly with strain and
doping following different correlations for strain and positive and negative charge. However, this rule is no longer valid in the low doping regime within the Kohn
anomaly. Here we present a method for probing graphenes doping level down to sub-Kohn anomaly scale using the Raman peak charge evolution on suspended
graphene and graphene encapsulated in hexagonal boron nitride. By analyzing samples with low accidental doping, we obtain statistical behavior of how the
Raman peaks evolve in this regime as a function of doping caused by charge puddles. This method allows doping analysis to orders of magnitude lower charge
density than traditional 2D v.s. G Raman shift study. This highly sensitive method could be used to correlate with graphenes electrical transport properties.
[1]Lee, J. E.; Ahn, G.; Shim, J.; Lee, Y. S.; Ryu, S. Nat. Commun. 2012, 3, 1024
1 This work is supported by NSF DMR grant 1411008.
12:39PM F30.00008 Comparison of VVV Auger electron spectra from single and multilayer
graphene and graphite.1 , V A CHIRAYATH, The University of Texas at Arlington, V CALLEWAERT, Universiteit Antwerpen, Belgium, A J
FAIRCHILD, M D CHRYSLER, R W GLADEN, S K IMAM, A R KOYMEN, R SANIZ, The University of Texas at Arlington, B BARBIELLINI, Northeastern
University, Boston, USA, K RAJESHWAR, The University of Texas at Arlington, B PARTOENS, Universiteit Antwerpen, Belgium, A H WEISS, The University
of Texas at Arlington A direct observation of a low energy electron peak in the positron annihilation induced Auger electron spectra (PAES) from a single
layer of graphene was made recently. A low energy positron beam (<1.25 eV) was used to deposit the positron on single layer graphene on a Cu substrate and
the low energy peak was designated as VVV following the X-ray notation. The PAES signal is almost entirely from the top graphene layer due to the trapping
of positrons in the image potential well on the surface of graphene. We utilize this monolayer sensitivity of PAES to compare the shape of the VVV Auger
peak from the single layer graphene to the shapes of the VVV Auger peak obtained from multilayer graphene on Cu and from highly oriented pyrolytic graphite
(HOPG). The VVV Auger peak from multilayer graphene on Cu and HOPG shows a systematic shift towards lower energies relative to the VVV Auger peak
from the single layer graphene. The influence of the hole-hole interaction in distorting and shifting the VVV Auger spectra are discussed in relation to this
observed shift.
1 NSF grant No. DMR 1508719 and DMR 1338130
12:51PM F30.00009 Effect of vacancy in penta-graphene nanoribbons: Afirst principals study
, KHALDOUN TARAWNEH, Princess Sumaya University for Technology, NABIL AL-AQTASH, Hashemite University, RENAT SABIRIANOV, University of
Nebraska at Omaha Penta-graphene has been proposed recently as a new stable carbon alltrope which is stronger than graphene. To farther explore its
properties, we use the first-principals calculations to reveal that the electronic properties of penta-graphene nanoribbons can be modified in the presence of
vacancy defect. Our calculations showed that the band gap of penta-graphene nanoribbons changes with changing the width of the ribbons and on the position
of the vacancy relative to its edge. The vacancy formation energy is calculated to be 8.42 eV in the middle of the ribbons and decreases to 6.8 eV when the
vacancy position is close to the edge of the ribbon. These results for a stable nanoribbon with a large band gap is promising for designing optoelectronic devices.
1:03PM F30.00010 2D Materials: Synthesis, Defects, Structure and Properties , PETER BETON,
University of Nottingham No abstract available.
1:39PM F30.00011 Epitaxial Graphene Induced Surface Reconstruction in Ge(110) Revealed

by High-Resolution X-ray Diffraction and Scanning Tunneling Microscopy1 , GAVIN CAMPBELL, BRIAN
KIRALY, ANDREW MANNIX, MARK HERSAM, MICHAEL BEDZYK, Northwestern University, NATHAN GUISINGER, Argonne National Laboratory, ROBERT
JACOBBERGER, MICHAEL ARNOLD, University of Wisconsin-Madison Understanding and engineering the properties of single-crystal surfaces has been
critical in developing functional microelectronics at the nanoscale. Previously achieved through covalently bonded adatoms at surfaces, here we report how weakly
bonded van der Waals solids influence the development of new surface reconstructions in the EG/Ge(110) system. Employing scanning tunneling microscopy
(STM), in-plane X-ray diffraction (XRD), and crystal truncation rod scattering (CTR) we investigate EG/Ge(110) and present a Ge(110) reconstruction
stabilized by the presence of epitaxial graphene unseen in bulk semiconductor surfaces. The combined STM and XRD results show the EG/Ge(110) interface,
upon annealing, rearranges into a (6x2) superstructure persistence over large areas of the EG/Ge(110). CTR studies confirm the vdW gap and reveal that
graphene sits atop the surface reconstruction with a 0.34 nm spacing. This structure represents a new avenue towards nanoscale engineering, using a vdW
atomic layer to induce new stable surface reconstructions.
1 Northwestern University Materials Research Center
1:51PM F30.00012 Single-Layer graphene growth on crystalline Ni(111) and Ni(110) and the
fate of Carbon on crystalline Ni(100).1 , PAULO ARAUJO, The University of Alabama, DANIELA MAFRA, ALFONSO REINA,
Massachusetts Institute of Technology, YOUNG CHEOL SHIN, Stanford University, KI KANG KIM, Dongguk University-Seoul, MILDRED DRESSELHAUS,
JING KONG, Massachusetts Institute of Technology The growth of large area single-layer graphene (1-LG) is studied using ambient pressure CVD on single
crystal Ni(111), Ni(110) and Ni(100). By varying both the furnace temperature in the range of 700 - 1100o C and the gas flow through the growth chamber,
a uniform growth of high-quality 1-LG is obtained for Ni(111) and Ni(110), but only multilayer graphene (M-LG) growth could be obtained for Ni(100). The
experimental results are interpreted to obtain the optimum combination of temperature and gas flow, and the results reported in this manuscript are interpreted
through different thermodynamic mechanisms, such as diffusion, segregation and adsorption, which dictate the formation of different carbon structures over
the different crystallographic directions of Ni. Characterization with optical microscopy, Raman spectroscopy and optical transmission accordingly support the
experimental findings.
1 DOEaward number DE-SC0001088, College of Arts and Sciences at the University of Alabama, NRF award number 2015R1C1A1A02037083 and
NSF-DMR 1507806
2:03PM F30.00013 Intercalation and Etching of Graphene by Oxygen and Carbon Monoxide
, TIANBAI LI, Univ of California - Riverside Graphene (Gr), a one-atom thick sheet of sp2-bonded carbon, is a fascinating two-dimensional material with
unique properties that shows great promise for diverse applications. There is evidence that contaminants attached to Gr can affect the electronic properties,
but relatively little is known about how such species adsorb. The experiments performed here involve exposure of O2 and CO to Gr grown onto Ru(0001)
via chemical vapor deposition. The materials are interrogated with a novel application of helium low energy ion scattering (LEIS). It is shown that O2 and
CO both adsorb by intercalating between the Gr and the substrate. The intercalated oxygen desorbs when the sample is annealed to 700 K, which is a lower
temperature than it desorbs from clean Ru. It is further shown that some of the carbon in Gr is etched during the desorption, which could affect the quality
of Gr-based devices. CO adsorption is studied using isotopically labeled carbon so that LEIS can distinguish it from the Gr. A full layer of intercalated CO is
oriented vertically, but the molecules can lie down horizontally underneath the Gr layer when excess CO is removed by annealing.

Session F31 DMP DCMP: Quantum Transport 294 - Xiaodong Xu, University of Washington
11:15AM F31.00001 Designer spin-orbit interaction in graphene on semiconducting transi-

tion metal dichalcogenides , ALBERTO MORPURGO, University of Geneva Inducing a large spin-orbit interaction (SOI) in graphene while
preserving the Dirac nature of electrons is of great interest to create new topological insulating states and to study a variety of spintronic effects. Earlier work
succeeded in inducing SOI at the expenses of destroying the Dirac spectrum or of increasing the amount of disorder. We show that a very strong SOI can
be induced while preserving an extremely high quality of graphene simply by using semiconducting transition metal dichalchogenides (TMDs) as substrates.
Being extremely flat and having no unsaturated bonds at their surface, layered van der Waals materials like WS2, WSe2, and MoS2 are ideal substrates that
allow very large carrier mobility values to be reached in graphene. The magnitude of SOI in these TMDs is enormous, reaching a large fraction of an eV in
the valence band. We find that using semiconducting TMDs as substrates allows the SOI to be imprinted into graphene. This is shown experimentally by
the occurrence of a fully developed weak antilocalization correction to the conductivity, with no sign of weak localization, observed in 100% of the devices
investigated, irrespective of the carrier mobility, position of the Fermi level, whether graphene is mono, bi, or trilayer, alignment of the TMD and graphene
lattice, and of the specific TMD used. In addition, a splitting in the frequency of the Shubnikov-de Haas resistance oscillations show that the induced SOI is
due to a modification of the graphene band structure. The gate dependence of this splitting shows that the dominant SOI term is of the Rashba type and that
its magnitude is approximately 10-15 meV, nearly three orders of magnitude larger than the intrinsic SOI present in graphene. Work done in collaboration with
Z. Wang, D.-K. Ki, H. Chen, J.H. Khoo, D. Mauro, H. Berger, A.H. MacDonald, and L.S. Levitov
11:51AM F31.00002 Transport and magneto-transport study of ultrathin W Se2 , ZHENXI YIN, JING LI,
JUNJIE WANG, JUN ZHU, Pennsylvania State Univ Atomically thin transition metal dichalcogenides is a promising materials platform for a new generation
of electronic and spintronic applications. We fabricate monolayer and bilayer hBN/graphene/W Se2 four-terminal devices using a dry van der Waals transfer
technique, where few-layer graphene serves as the electrical contact to W Se2 . We discuss the importance of temperature control at each step of the transfer
process. A High Hf O2 back gate enables the devices to reach high carrier densities of a few 1013 /cm2 . The graphene contacts are ambipolar, ohmic and
enable four-terminal measurements at low temperatures. We measure the magnetic field dependence of xx for both electrons and holes in the same device.
As the Fermi level is continuously tuned from the valence band to the conduction band, the magneto-resistance exhibits a variety of behavior including weak
localization, weak anti-localization and more complex non-monotonic field dependences. We compare our data with theoretical models.
12:03PM F31.00003 Carrier Density Dependent Quantum Hall States Sequence of Holes in
WSe2 1 , HEMA C. P. MOVVA, BABAK FALLAHAZAD, KYOUNGHWAN KIM, STEFANO LARENTIS, The University of Texas at Austin, TAKASHI
TANIGUCHI, KENJI WATANABE, National Institute of Materials Science, SANJAY K. BANERJEE, EMANUEL TUTUC, The University of Texas at Austin
The high intrinsic hole mobility and existence of Ohmic contacts to the valence band have enabled the magnetotransport study of holes in WSe2 . Using
multiple monolayer and bilayer WSe2 samples encapsulated in hexagonal boron nitride, we report an unusual carrier density-dependent quantum Hall states
(QHSs) sequence in hole-doped WSe2 . At a fixed carrier density, the samples exhibit either a predominantly even or a predominantly odd QHSs sequence, which
is insensitive to an applied transverse electric field. As the density is reduced from 9 1012 cm2 to 2 1012 cm2 , we observe a transition from even to odd,
and back to even QHS filling factors. Furthermore, magnetotransport measurements in a tilted magnetic field reveal that the QHSs sequence is insensitive to
the in-plane magnetic field, indicating that the electron spin is locked perpendicular to the WSe2 plane. These findings suggest that the Landau level Zeeman
splitting depends linearly on the perpendicular magnetic field via a carrier density dependent g-factor, as a result of electron-electron interaction.
1 Thiswork was funded by Intel Corp. and NRI SWAN. A portion of this work was performed at the National High Magnetic Field Laboratory, which
is supported by National Science Foundation Cooperative Agreement No. DMR-1157490 and the State of Florida.
12:15PM F31.00004 Tuning the chirality of Dirac electrons in van der Waals heterostructures1
, ARTEM MISHCHENKO, The University of Manchester Chirality is fundamental for the Dirac quasiparticles in graphene and topological insulators. It plays
a crucial role in such relativistic phenomena, as Klein tunneling, the absence of backscattering in graphene p-n junctions, and a peculiar half-integer quantum
Hall effect. However, it has proved difficult to image directly the chirality in transport measurements. I will present the direct observation and manipulation
of chirality and pseudospin polarization in the tunneling of electrons between two almost perfectly aligned graphene crystals. To this end, a strong in-plane
magnetic field was used to resolve the contributions of the chiral states a new technique for preparing graphene Dirac electrons in a particular quantum chiral
state in a selected valley. The technique can be extended to tunneling devices in which surface states of topological insulators are used as electrodes, allowing
for an all-electrical injection of spin-polarized currents.
1 EPSRC Early Career Fellowship EP/N007131/1
12:51PM F31.00005 Probing the Electronic Structure of Two-Dimensional Materials in the

Quantum Hall Regime with Tunneling Field Effect Transistors1 , JOHN DAVENPORT, EBERTH QUEZADA, JUN-
YAN LIU, Univ of California-Santa Cruz, TAKASHI TANIGUCHI, KENJI WATANABE, National Institute for Materials Science, Japan, JAIRO VELASCO,
Univ of California-Santa Cruz Scanning tunneling spectroscopy (STS) is a powerful tool for the investigation of electronic structure of two-dimensional (2D)
materials. However, STS measurements are difficult to implement under experimental conditions that are crucial for quantum Hall phenomena, such as ultra-high
magnetic fields and low temperatures. This incompatibility limits the application of STS measurements for studying quantum Hall effects in 2D materials. To
address this issue, we utilize tunneling field effect transistors to probe the electronic structure of 2D materials. These transistors, which are comprised of layered
2D materials, function in high magnetic fields and ultra-low temperatures that are required for the study of quantum Hall phenomena. We will discuss our latest
experimental progress towards using these nanodevices to measure the electronic structure of graphene and molybdimum disulfide in the quantum Hall regime.
1 US Department of Education
1:03PM F31.00006 Transport properties of the bulk state in bilayer WTe2 , WENJIN ZHAO, ZAIYAO FEI,
TAUNO PALOMAKI, QIDI SHAO, XIAODONG XU, DAVID COBDEN, University of Washington Three-dimensional WTe2 was recently reported to have
a large, non-saturating magnetoresistance. Monolayer WTe2 , on the other hand, was recently predicted to be a topologically nontrivial semimetal. However,
we find that monolayer WTe2 encapsulated in h-boron nitride becomes insulating in the 2D bulk at temperatures below about 100 K, while the edge remains
conducting, as in a topological insulator. In bilayer WTe2 , we find that the 2D bulk behaves similarly to that in monolayer WTe2 but at lower temperatures
(insulating below 20 K). The edge conduction, however, is absent in the bilayer, providing the opportunity to study the bulk state without complications
from the edge. By fabricating a Hall bar device in a bilayer, we can therefore determine the magnetoresistance and the Hall effect and their dependence on
temperature and gate voltage.
1:15PM F31.00007 Edge conduction in monolayer W T e2 , ZAIYAO FEI, TAUNO PALOMAKI, SANFENG WU, WENJIN
ZHAO, XINGHAN CAI, BOSONG SUN, PAUL NGUYEN, JOSEPH FINNEY, XIAODONG XU, DAVID COBDEN, Department of Physics, University of
Washington We report evidence for edge conduction in gated monolayer W T e2 , which was recently predicted to be a topologically nontrivial semimetal. We
find that at temperatures below about 100 K a gap appears and the two-dimensional bulk becomes insulating near zero gate voltage, while the edges remain
conducting. At lower temperatures, the edge conduction is strongly suppressed by in-plane magnetic field, as expected for a helical quantum spin Hall edge. In
this regime the conductance is approximately activated with an activation energy proportional to magnetic field. This can be modeled by a Zeeman-type gap
opening in the edge mode combined with disorder. The conductance between adjacent contacts remains below the quantum conductance even for the shortest
edges (150 nm), but can be of the same order even for 5 micron edges. We will compare and contrast this behavior with that other possible quantum spin Hall
systems.
1:27PM F31.00008 Quantum Hall effect in few-layer black phosphorus devices: beyond the
Hall bar geometry.1 , RUOYU CHEN, SON TRAN, JIAWEI YANG, Univ of California - Riverside, KENJI WATANABE, TAKASHI TANIGUCHI,
National Institute for Materials Science, Japan, DMITRY SMIRNOV, National High Magnetic Field Laboratory, Tallahassee, FL, CHUN NING LAU, Univ of
California - Riverside As a member of two-dimensional (2D) material family, few- layer black phosphorus (FLBP) has attracted intensive interests recent
years. One reason is its high mobility compared with other 2D semiconductors, which allowed the recent observation of quantum Hall effect in conventional
Hall bar geometries. Careful studies of quantum Hall effect in different device geometries lead us to further understandings of this material, and here we will
present our effort with advanced geometry. High quality dual-gated FLBP devices form a tunable wide quantum well with ambipolar charge densities, and
integer quantum Hall effect states on both surfaces. In van der pauw devices, we observe the discrepancy between different current flow directions that may be
related to the structural anisotropy of FLBP.
1 This
work is supported by FAME center, and by NSF/ECCS 1509958. A portion of this work was performed at the National High Magnetic Field
Laboratory
1:39PM F31.00009 Quantum Hall Effect in Black Phosphorus Two-dimensional System ,
FANGYUAN YANG, ZUOCHENG ZHANG, Fudan University, NAI ZHOU WANG, GUO JUN YE, University of Science and Technology of China, KENJI
WATANABE, TAKASHI TANIGUCHI, National Institute for Materials Science, XIAN HUI CHEN, University of Science and Technology of China, YUANBO
ZHANG, Fudan University Recent advent of black phosphorus two-dimensional electron systems (2DESs) has attracted great attention because of its excep-
tional electronic and optoelectronic properties. In this talk, we will present our recent experimental progress on integer quantum Hall effect in high quality black
phosphorus 2DESs. In extremely high magnetic fields, temperature and tilt angle dependent electronic transport measurements reveal a wealth of information
on the charge carriers in this new 2DES. We will discuss the implication of our findings in the fractional quantum Hall regime.
1:51PM F31.00010 Magnetotransport in HgTe double quantum well1 , A.V. SUSLOV, NHMFL, Tallahassee,
FL 32310, USA, M.V. YAKUNIN, M.R. POPOV, Institute of Metal Physics, Ekaterinburg 620990, Russia, E.G. NOVIK, Physical Institute, D-97074 Wurzburg,
Germany, S.A. DVORETSKY, N.N. MIKHAILOV, Institute of Semiconductor Physics, Novosibirsk 630090, Russia We present a study of a double quantum
well (DQW) made of two-dimensional layers with inverted energy band spectrum: HgTe. The magnetotransport reveals a considerably larger overlap of the
conduction and valence subbands, than is known for HgTe single quantum wells (QW). Thus, the critical field Bc for opening the gap in the energy spectrum
shifts towards much higher fields with respect to Bc in single QWs. The accompanying specific features in magnetotransport, such as multiple inversions in
xy (B ), zero-filling-factor state with a concomitant manifestation of its insulator character in xx (B ), etc., also move towards higher fields, where the quantum
Hall regime is well realized. The overlap can be regulated by a gate voltage Vg and the coexisting electrons and holes were found in the whole investigated range
of positive and negative Vg . The electron density n remains almost constant in the whole range of investigated Vg , while the hole density p drops down passing
through the charge-neutrality point. This difference between n and p stems from an order of magnitude larger density of states for holes than for electrons. We
analyze our observations on the basis of a calculated picture of magnetic levels in a DQW.
1 Supported by FASO (theme Spin 01201463330), RFBR (Project 17-02-00330), the RAS Ural division complex program (Project 15-9-2-21), NSF
Cooperative Agreement DMR-1157490 and the State of Florida.
2:03PM F31.00011 Magneto-transport and Strain Experiments in Anisotropic High Mobility

van der Waals Semiconductor , YUCHEN DU, GANG QIU, YIXIU WANG, WENZHUO WU, PEIDE YE, Purdue University, INDUSTRIAL
ENGINEERING COLLABORATION, ELECTRICAL AND COMPUTER ENGINEERING COLLABORATION The current research on low dimensional materials
is mainly based on 2D material, which the materials are composed of atomic interaction along in-plane x and y directions, and van der Walls forces along
out-of-plane vertical z direction. Some 2D materials, such as black phosphorus/phosphorene and ZrTe5 we have been intensively studying, are anisotropic in
x-y plan due to their unique atomic structures, which lead to anisotropic transport, optical, thermal and mechanical properties. In this work, we present an
extreme case in anisotropy in van der Walls materials. Multiple experimental methods have been introduced to verify and study its anisotropic van der Walls
properties including orientation dependent low temperature magneto-transport, polarized Raman spectroscopy, and mechanic strain experiments.

Session F32 DMP: Optoelectronic Devices from 2D Materials 295 - Scott Crooker, LANL
11:15AM F32.00001 Nanostructured materials for broadband light detection1 , PAOLA BARBARA,
Department of Physics, Georgetown University Graphene and other atomically thin materials like transition metal dichalcogenides have recently emerged as
versatile building blocks for optoelectronics and light detection. For a gapless material like graphene, light absorption occurs in a wide energy range, including
ultraviolet, visible, telecom and terahertz radiation, a region of the electromagnetic spectrum where highly sensitive detection is notoriously difficult. Light
absorption in graphene causes a large increase in electron temperature, making it an ideal material for hot-electron bolometers. Here we show that graphene
nanostructured into quantum dots yields hot electron bolometers with extraordinary performance for broadband photodetection, with a design that is easily
scalable and suitable for detector arrays. A. El Fatimy, R. L. Myers-Ward, A. K. Boyd, K. M. Daniels, D. K. Gaskill and P. Barbara, Nature Nanotechnology 11,
335-338 (2016)
1 Work supported by the by the US Office of Naval Research (awards no. N000141310865 and N00014-16-1-2674) and the NSF (ECCS 1610953)
11:51AM F32.00002 Origin of Improved Optical Quality of Monolayer MoS2 Grown on Nitride
Substrates , YI WAN, HUI ZHANG, YU YE, LUN DAI, Peking Univ, SCHOOL OF PHYSICS, PEKING UNIVERSITY TEAM Monolayer molybdenum
disulphide (MoS2), a 2D semiconductor with remarkable optical and electrical properties, has been in the spotlight recently. In this work, we realize a high-yield,
simple method to grow MoS2 on hexagonal boron nitride (h-BN) flakes, which are relatively inert, expected to be free of charged surface states and dangling
bonds. We find that the MoS2 on h-BN exhibits enhanced photoluminescence (PL). We draw the conclusion that the enhanced PL intensities originate probably
from a weak doping effect from h-BN substrate, rather than the optical interference effect. Moreover, we successfully synthesized MoS2 on gallium nitride
(GaN) substrates. The MoS2 grown on GaN shows an obvious PL peak centered around 1.88 eV, indicates that MoS2 grown on GaN suffers scarcely from strain
effect which originates from the contraction mismatch during a cooling process from the high growth temperature to room temperature, due to the relatively
small discrepancy in the coefficients of thermal expansion between sample and substrate. Polarization-resolved PL spectroscopy shows that MoS2 grown on
GaN possess a high degree of circular polarization, even at room temperature.
12:03PM F32.00003 High External Quantum Efficiency in van der Waals Heterostructures
for Ultrathin Photovoltaics , JOESON WONG, DEEP JARIWALA, KEVIN TAT, GIULIA TAGLIABUE, ARTUR DAVOYAN, MICHELLE
SHERROTT, HARRY ATWATER, Caltech High external radiative efficiency and high external quantum efficiency are prerequisites for an efficient photovoltaic
cell. In transition metal dichalcogenides (TMDCs), previous work has demonstrated that near-unity external radiative efficiency is possible through superacid
passivation. Yet, near-unity external quantum efficiency has remained elusive. In this work, we experimentally demonstrate that high external quantum efficiencies
(>50%) are possible in vertical van der Waals heterostructures consisting of graphene, tungsten diselenide, and molybdenum disulfide, on metallic substrates.
We achieve near-unity absorption in ultrathin (<15 nm) transition metal dichalcogenides by employing non-trivial phase shifts at the TMDC/metal interface.
We show that the use of both graphene and a PN junction geometry leads to an enhancement in the internal quantum efficiency, a measure of the carrier
collection efficiency. Moreover, the internal quantum efficiency is shown to exhibit exciton resonances with peak efficiencies >70%. In summary, our results
presented here will serve as design considerations and principles towards achieving near-unity external quantum efficiency in van der Waals materials.
12:15PM F32.00004 Photo-Detection on Narrow-Bandgap High-Mobility 2D Semiconductors
, ADAM CHARNAS, GANG QIU, YEXIN DENG, YIXIU WANG, YUCHEN DU, LINGMING YANG, WENZHUO WU, PEIDE YE, Purdue Univ Photo-
detection and energy harvesting device concepts have been demonstrated widely in 2D materials such as graphene, TMDs, and black phosphorus. In this work,
we demonstrate anisotropic photo-detection achieved using devices fabricated from hydrothermally grown narrow-bandgap high-mobility 2D semiconductor.
Back-gated FETs were fabricated by transferring the 2D flakes onto a Si/SiO2 substrate and depositing various metal contacts across the flakes to optimize the
access resistance for optoelectronic devices. Photo-responsivity was measured and mapped by slightly biasing the devices and shining a laser spot at different
locations of the device to observe and map the resulting photo-generated current. Optimization of the Schottky barrier height for both n and p at the metal-2D
interfaces using asymmetric contact engineering was performed to improve device performance.
12:27PM F32.00005 Polarization induced optical and electrical control of 2D materials by

ferroelectrics1 , ZAINAB ZAFAR, YUMENG YOU, Southeast University Integration of 2D semiconductors with ferroelectrics can provide a route
towards control of polarization-switching by piezoelectric effect, allowing the realization of exciting features of next-generation optoelectronic devices. However,
a fundamental understanding of spectroscopic investigation based on ferroelectric switching in ferroelectric/2D heterostructures remains elusive. Here, we
demonstrate mechanical writing of nanoscale domains in ferroelectric thin film coupled with 2D materials, facilitated by piezoresponse force microscope (PFM).
We propose the use of typical Raman/PL imaging to predict the effect of phase change of ferroelectric on 2D materials. Mechanical writing not only controls
the local doping region, but also tunes the transport properties of the channel, as confirmed by its electrical characterization. By Raman/PL spectroscopy, we
have identified the domain pattern of different polarizations in terms of amplitude modification of thin ferroelectric and possible shifts in wavenumber/energy
of the emission peaks of 2D materials. Therefore, the sensitivity of spectroscopic imaging well corroborates the efficacy of mechanical writing for synthesizing
ferroelectric gated 2D devices.
1 Southeast University
12:39PM F32.00006 A MoTe2 based light emitting diode and photodetector for silicon photonic
integrated circuits. , YA-QING BIE, M. HEUCK, G. GROSSO, M. FURCHI, Y. CAO, MIT, J. ZHENG, Columbia U., E. NAVARRO-MORATALLA, L.
ZHOU, MIT, T. TANIGUCHI, K. WATANABE, NIMs, J. KONG, D. ENGLUND, P. JARILLO-HERRERO, MIT A key challenge in photonics today is to address
the interconnects bottleneck in high-speed computing systems. Silicon photonics has emerged as a leading architecture, partly because many components such
as waveguides, interferometers and modulators, could be integrated on silicon-based processors. However, light sources and photodetectors present continued
challenges. Common approaches for light source include off-chip or wafer-bonded lasers based on III-V materials, but studies show advantages for directly
modulated light sources. The most advanced photodetectors in silicon photonics are based on germanium growth which increases system cost. The emerging
two dimensional transition metal dichalcogenides (TMDs) offer a path for optical interconnects components that can be integrated with the CMOS processing
by back-end-of-the-line processing steps. Here we demonstrate a silicon waveguide-integrated light source and photodetector based on a p-n junction of bilayer
MoTe2 , a TMD semiconductor with infrared band gap. The state-of-the-art fabrication technology provides new opportunities for integrated optoelectronic
systems.
12:51PM F32.00007 Plasma enhanced ultrastable self-powered visible-blind deep ultraviolet

photodetector based on atomically thin boron nitride sheets1 , PETER XIANPING FENG, MANUEL RIVERA, RAFAEL
VELAZQUEZ, physics department, Univ of Puerto Rico, ALI ALDALBAHI, Department of Chemistry, King Saud University We extend our work on the
use of digitally controlled plasma deposition technique to synthesize high quality boron nitride nanosheets (BNNSs). The nanoscale morphologies and layered
growth characteristics of the BNNSs were characterized using scanning electron microscope, transmission electron microscopy, and atomic force microscopy. The
experimental data indicated each sample consists of multiple atomically thin, highly transparent BNNSs that overlap one another with certain orientations. Purity
and structural properties were characterized by Raman scattering, XRD, FTIR and XPS. Based on these characterizations, 2D BNNSs based self-powered, visible
blind deep UV detectors were designed, fabricated, and tested. The bias, temperature, and humidity effects on the photocurrent strength were investigated.
A significant increase of signal-to-noise ratio after plasma treatment was observed. The fabricated photodetectors presented exceptional properties: a very
stable baseline and a high sensitivity to weak intensities of radiation in both UVC and UVB range while remaining visible-blind, a high signal-to-noise ratio, and
excellent repeatability even when the operating temperature was up to 400 0C. The shift in cutoff wavelength was also observed.
1 This work is supported by the Army Research Office/DoD grant (62826-RT-REP) and the ISPP0058 at King Saud University
1:03PM F32.00008 Broadband Photovoltaic Detectors based on an Atomically Thin Het-

erostructure. , MINGSHENG LONG, ERFU LIU, School of Physics, Nanjing University, PENG WANG, Shanghai Institute of Technical Physics,
Chinese Academy of Sciences, ANYUAN GAO, School of Physics, Nanjing University, HUI XIA, WEIDA HU, Shanghai Institute of Technical Physics, Chinese
Academy of Sciences, BAIGENG WANG, FENG MIAO, School of Physics, Nanjing University Van der Waals junctions of two-dimensional materials with
an atomically sharp interface open up unprecedented opportunities to design and study functional heterostructures. However, many important optoelectronic
applications, such as broadband photodetection, are severely hindered by their limited spectral range and reduced light absorption. Here, we present a p-g-n
heterostructure formed by sandwiching graphene with a gapless bandstructure and wide absorption spectrum in an atomically thin p-n junction to overcome these
major limitations. We have successfully demonstrated a MoS2 -graphene-WSe2 heterostructure for broadband photodetection in the visible to short-wavelength
infrared range at room temperature that exhibits competitive device performance, including a specific detectivity of up to 1011 Jones in the near-infrared region.
Our results pave the way toward the implementation of atomically thin heterostructures for broadband and sensitive optoelectronic applications. References: M.
S. Long et al., Nano Lett. 16, 2254 (2016).
1:15PM F32.00009 Ultrasensitive near-infrared photodetectors based on graphene-MoTe2 -

graphene vertical van der Waals heterostructure , KUN ZHANG, YU YE, LUN DAI, Peking University, SCHOOL OF PHYSICS,
PEKING UNIVERSITY TEAM Two-dimensional (2D) materials have rapidly established themselves as exceptional building blocks for optoelectronic appli-
cations, due to their unique properties and atomically thin nature. Nevertheless, near-infrared (NIR) photodetectors based on layered 2D semiconductors are
rarely realized. In this work, we fabricate graphene-MoTe2 -graphene vertical vdWs heterostructure by a facile and reliable site controllable transfer method,
and apply it for photodetection from visible to the NIR wavelength range. Compared to the 2D semiconductor based photodetectors reported thus far, the
graphene-MoTe2 -graphene photodetector has superior performance, including high photoresponsivity (110 mA W1 at 1064 nm and 205 mA W1 at 473 nm),
high external quantum efficiency (EQE, 12.9% at 1064 nm and 53.8% at 473 nm), rapid response and recovery processes (rise time of 24 s, fall time of 46
s under 1064 nm illumination), and free from an external source-drain power supply. The all-2D-materials heterostructure has promising applications in future
novel high responsivity, high speed and flexible NIR devices.
1:27PM F32.00010 Graphene-MoS2 Heterojunctions for High-Speed Opto-electronics , JASON
HORNG, ALEX WANG, UC Berkeley, DANQING WANG, Tsinghua University, ALEXANDER SHENGZHI LI, FENG WANG, UC Berkeley Heterostructures
consisting of two-dimensional materials has drawn significant attention in different research fields owning to their novel electronic states and potential applications.
Transmitting information with transition metal dichalcogenides(TMDC) electro-optical modulator switch interconnect is of great interest for technological
applications. However, their high-speed applications have been slowed by their intrinsically high resistivity as well as the difficulties in making optimized metal
contacts. Here, we present a new strategy by using graphene as a tunable contact to two-dimensional semiconductors to explore possible applications in
high-speed opto-electronics. We will present an optical study to provide better understanding of band alignment in graphene/MoS2 heterostructures and a
demonstration of high-speed opto-electronics based on these heterostructures. The result shows the new scheme could have potential in both opto-modulators
and optical sensing applications.
1:39PM F32.00011 Direct growth of high quality 2D materials-based metal-semiconductor-

metal photodiodes1 , SUDIKSHA KHADKA, MILES LINDQUISTS, THUSHAN WICKRAMASINGHE, RUHI THORAT, SHROUQ ALEITHAN,
MARTIN KORDESCH, ERIC STINAFF, Ohio University Metal-semiconductor-metal photodiodes fabricated using a scalable method, where lithographically
defined interdigitated electrodes of bulk molybdenum serve as the growth template for producing self-contacted, as-grown two-dimensional (2D) materials-based
devices will be presented. Measurements of first generation devices show photo responsivity of 1 A/W at a source-drain voltage of 1.5 V, which is a few
orders of magnitude larger than the values reported under similar measurement conditions. Time resolved measurements show fast responses on the order of
25 us, faster than previously reported values by a factor of three. We will present details on the device growth and characterization including the most current
results after optimization. We will also discuss the effects of various processing and passivation techniques on the performance. This original process, using
bulk metallic patterns, results in as-grown, self-forming, electrical contact to the monolayer material, providing a simple, scalable, and reproducible method for
creating as-grown two-dimensional materials-based devices with broad implications for basic research and industrial applications.
1 Ohio University
1:51PM F32.00012 2D Semiconductors for Valley-Polarized LEDs and Photodetectors , TING YU,
Nanyang Technological University The recently discovered two-dimensional (2D) semiconductors, such as transitional-metal-dichalcogenide monolayers, have
aroused great interest due to the underlying quantum physics and the appealing optoelectronic applications like atomically thin light-emitting diodes (LEDs) and
photodetectors. On the one hand, valley-polarized electroluminescence and photocurrent from such monolayers have not caused enough attention but highly
demanded as building blocks for the new generation valleytronic applications. On the other hand, most reports on these devices are based on the mechanically
exfoliated small samples. Considering real applications, a strategy which could offer mass-product and high compatibility to the current planar processes is greatly
demanded. Large-area samples prepared by chemical vapour deposition (CVD) are perfect candidates towards such a goal. Here, we report electrically tunable
valley-polarized electroluminescence and the selective spinvalley-coupled photocurrent in optoelectronic devices based on monolayer WS2 and MoS2 grown
by CVD, exhibiting large electroluminescence and photocurrent dichroisms of 81% and 60%, respectively. The controllable valley polarization and emission
components of the electroluminescence have been realized by varying electrical injection of carriers. For the observed helicity-dependent photocurrent, the
circular photogalvanic effect at resonant excitations has been found to take the dominant responsibility.

Session F33 DCMP: Edge States and Nanoribbons of 2D Materials 296 - Ben Chuang, US Naval Research
Laboratory
11:15AM F33.00001 Geometry-dependent magnetoresistance between edge states of graphene

layers , VCTOR MANUEL GARCA-SUAREZ, University of Oviedo and CINN, AMADOR GARCA-FUENTE, DIEGO CARRASCAL, University of Oviedo,
ENRIQUE BURZURI, IMDEA Nanoscience, MICHEL CALAME, University of Basel, HERRE VAN DE ZANT, Delft University of Technology, JAIME FERRER,
University of Oviedo and CINN, UNIVERSITY OF OVIEDO TEAM, DELFT UNIVERSITY OF TECHNOLOGY TEAM, UNIVERSITY OF BASEL TEAM
We thoroughly characterize the rich transport properties of 2D materials separated by a nanogap and terminated with magnetic edges. We find that the low-bias
conductance is spin dependent and varies with the orientation of the magnetic configuration of the edges and their precise geometry. When the edges are
straight the I V curve is perfectly ohmic but the magnetoresistance is negligible because the magnetic states of the borders do not couple to the inner states.
The introduction of imperfections such as wedges or protrusions couples the edge states to the inner states and produces a sizeable magnetoresistance effect,
which translates into a giant negative magnetoresistance when both sides of the junction have wedges in front of each other. We also find a clear negative
differential resistance and a strong spin filtering-rectification for this configuration and also for configurations with wedges facing straight edges. The analysis
of the I V curves allows us then to univocally determine the type of edges and their magnetic properties. We apply our model to the specific case of zigzag
graphene edges and find a very good qualitative agreement between our results and the simulated ab-initio results.
11:27AM F33.00002 Electronic transport along graphene grain boundaries in quantizing mag-
netic fields1 , MADELEINE PHILLIPS, EUGENE MELE, University of Pennsylvania We study ballistic electronic transport through grain boundaries
in single layer graphene in the presence of a quantizing perpendicular magnetic field. For all the geometries studied, in addition to the chiral edge states on the
sample boundaries, we find additional propagating electronic states confined to the grain boundary. When contacted to external electrodes, the current carried
by the exterior edge states can be redirected into the grain boundary. Furthermore, edge state deflection leaves a signature in the shot noise: energies where
quantum hall edge states are preserved correspond to a Fano factor of zero, while the Fano factor approaches one at energies where edge states are efficiently
deflected into the grain boundary. We find that this switching can be selectively turned on or off by a uniform gate potential and study how the edge to grain
boundary transmission is controlled by kinematic backscattering constraints in the grain boundary.
1 This work is supported by DOE Basic Energy Sciences Grant No. DE-FG02-ER45118.
11:39AM F33.00003 Mach-Zehnder interferometry using broken symmetry quantum Hall

edges in graphene , DI WEI, TOENO VAN DER SAR, JAVIER SANCHEZ-YAMAGISHI, Harvard University, KENJI WATANABE, TAKASHI
TANIGUCHI, National Institute for Materials Science, PABLO JARILLO-HERRERO, Massachusetts Institute of Technology, BERTRAND HALPERIN, AMIR
YACOBY, Harvard University Graphene has emerged as a unique platform for studying electron optics, particularly in the presence of a magnetic field. Here,
we engineer a Mach-Zehnder interferometer using quantum Hall edge states that co-propagate along a single gate-defined NP interface. We use encapsulated
monolayer graphene, clean enough to lift the four-fold spin and valley degeneracy. In order to create two separate co-propagating paths, we exploit the suppression
of edge state scattering along gate defined edges, and use scattering sites at the ends of the NP interface to form our beam splitters. We observe conductance
oscillations as a function of magnetic and electric field indicative of coherent transport, and measure values consistent with spin-selective scattering. We can
tune our interferometer to regimes of high visibility (>98%), surpassing the values reported for GaAs quantum-well Mach-Zehnder interferometers. These results
demonstrate a promising method to observe interference between fractional charges in graphene.
11:51AM F33.00004 Experimental observation of edge transport in graphene nanostructures1
, AMOGH KINIKAR, T. PHANINDRA SAI, SEMONTI BHATTACHARYYA, ADHIP AGARWALA, TATHAGATA BISWAS, Department of Physics, Indian
Institute of Science, Bangalore 560012, SANJOY K. SARKER, Department of Physics and Astronomy, The University of Alabama, AL 35487-0324, H. R.
KRISHNAMURTHY, MANISH JAIN, VIJAY B. SHENOY, ARINDAM GHOSH, Department of Physics, Indian Institute of Science, Bangalore 560012 The
zizzag edges of graphene, whether single or few layers, host zero energy gapless states and are perfect 1D ballistic conductors. Conclusive observations of
electrical conduction through edge states has been elusive. We report the observation of edge bound transport in atomic-scale constrictions of single and
multilayer suspended graphene created stochastically by nanomechanical exfoliation of graphite. We observe that the conductance is quantized in near multiples
of e2 /h. Non-equilibrium transport shows a split zero bias anomaly and, the magneto-conductance is hysteretic; indicating that the electron transport is through
spin polarized edge states in the presence of electron-electron interaction. Atomic force microscope scans on the graphite surface post exfoliation reveal that
the final constriction is usually a single layer graphene with a constricting angle of 30o . Tearing along crystallographic angles suggests the tears occur along
zigzag and armchair configurations with high fidelity of the edge morphology.
1 We acknowledge the financial support from the DST, Government of India. SS acknowledges support from the NSF (DMR-1508680)
12:03PM F33.00005 Symmetries and band gaps in nanoribbons1 , ZHIWEI ZHANG, YITENG TIAN, GAYANATH
FERNANDO, University of Connecticut, Storrs, CT, ARMEN KOCHARIAN, California State University, Los Angeles, CA In ideal graphene-like systems, time
reversal and sublattice symmetries preserve the degeneracies at the Dirac point(s). We have examined such degeneracies in the band structure as well as the
transport properties in various arm-twisted (graphene-related) nanoribbons. A twist angle is defined such that at 0 degrees the ribbon is a rectangular ribbon
and at 60 degrees the ribbon is cut from a honeycomb lattice. Using model Hamiltonians and first principles calculations in these nanoribbons with Z2 topology,
we have monitored the band structure as a function of the twist angle . In twisted ribbons, it turns out that the introduction of an extra hopping term leads
to a gap opening. We have also calculated the size and temperature broadening effects in similar ribbons in addition to Rashba-induced transport properties.
1 The authors acknowledge the computing facilities provided by the Center for Functional Nanomaterials, Brookhaven National Laboratory supported
by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No.DE-AC02- 98CH10886.
12:15PM F33.00006 Edge state structure of the bilayer graphene zero Landau level , HAOXIN ZHOU,
ALEXANDER ZIBROV, Department of Physics, University of California, Santa Barbara, California 93106-6105 USA, ERIC SPANTON, California NanoSystems
Institute, University of California Santa Barbara, CA 93106-6105, TAKASHI TANIGUCHI, KENJI WATANABE, Advanced Materials Laboratory, National
Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan, ANDREA YOUNG, Department of Physics, University of California, Santa Barbara CA 93106
USA In the eight-fold degenerate zero-energy Landau level (ZLL). Bernal stacked bilayer graphene exhibits numerous phase transitions between gapped states
with different spin, valley, and orbital polarization. I will describe combined transport and capacitance measurements in dual graphite-gated devices performed
in tilted magnetic fields. In addition to a quantum spin Hall state at zero density, we find evidence for protected, counter-propagating edge states near half
filling of the ZLL. I will discuss these results with different models for symmetry breaking within the ZLL.
12:27PM F33.00007 Electronic magnetic properties of slipped bilayer graphene nanoribbon1

, BI-RU WU, department of natural science, Center for General education, Chang Gung University We use a first-principles method for investigating the
electronic and magnetic properties of slipped bilayer graphene nanoribbon. The band dispersion in the low energy region are dominated by the stacking manner,
because that alters the interlayer interaction so much. The magnetic properties of zigzag edged bilayer graphene nanoribbon depend on the interaction between
edges belong to different layers. It was found that a transition of antiferromagnetic semiconductor to nonmagnetic metal occurs during the slipping process.
The armchair edged bilayer graphene exhibits as nonmagnetic semiconductor with a rule similar to the armchair edged monolayer graphene nanoribbon. This
founding will provide an opportunity for tuning the electronic properties and magnetic properties of the devices made by bilayer graphene nanoribbon.
1 We thank the Physics Division, National Center for Theoretical Sciences, and the funding support by the ministry of science and Technology, R.O.C.
with grant number MOST 105-2112-M-182-002-My3
12:39PM F33.00008 Electronic properties of hybrid graphane/boron nitride nanoribbons with

hydrogen vacancies.1 , CHI-HSUAN LEE, CHIH-KAI YANG, Graduate Institute of Applied Physics, National Chengchi University, Taipei, Taiwan,
ROC Electronic properties of hybrid graphane/boron nitride nanoribbons with hydrogen vacancies are investigated using density functional calculations. Two
types of vacancies, line and chain, are studied. They reveal different electronic and magnetic properties. Formation of vacancies at different locations is also
considered. Interaction between two separate chain vacancies within a graphane nanoribbon is also compared with that of a BN ribbon. The results should be
useful for application in nanoelectronic devices. .
1 Supported by the Ministry of Science and Technology of the Republic of China under grant numbers MOST 104-2112-M-004-003 and 105-2112-M-004-
001-MY3.
12:51PM F33.00009 Engineering Monolayer Graphene Nanoribbons with Boron Nitride. , RONG
YANG, Institute of Physics, Chinese Academy of Sciences Graphene nanostructures are potential building blocks for nanoelectronic and spintronic devices.
However, the production of monolayer graphene nanostructures with high-quality and well-defined zigzag edges remains a challenge. In this talk, we report the
engineering of electronic grade monolayer graphene nanostructures on hexagonal boron nitride (h-BN) substrates either by an top-down etching technique or by
an bottom-up growth way. As for the top-down way, we found that hydrogen plasma etching of monolayer graphene on h-BN is highly anisotropic due to the
inert and ultra-flat nature of the h-BN surface, resulting in zigzag edge formation. The as-fabricated zigzag-edged monolayer graphene nanoribbons with widths
below 30 nm show high carrier mobility (2000 cm2 / Vs, with on/off ratio of >102 ) and width-dependent energy gaps at liquid helium temperature. Besides, we
can also obtain monolayer graphene nanoribbons (GNRs) on h-BN by a bottom-up epitaxy growth. We found that GNRs grow preferentially from the atomic
steps of h-BN, forming in-plane heterostructures. As-grown GNRs on h-BN have high quality with a carrier mobility of 20000 cm2 / Vs for 100-nm-wide GNRs
at a temperature of 1.7 K. More interesting, a moire pattern induced quasi-one-dimensional superlattice with a periodicity of 15nm for GNR/h-BN was also
observed, indicating zero crystallographic twisting angle between GNRs and h-BN substrate. The superlattice induced band structure modification is confirmed
by our transport results.
1:03PM F33.00010 Triplet $p$-wave pairing correlation in low doped zigzag graphene nanorib-
bons , TIANXING MA, Beijing Normal University, FAN YANG, Beijing Institute of Technology, ZHONG-BING HUANG, Hubei University, HAI-QING LIN,
Beijing Computational Science Research Center We reveal an edge spin triplet $p-$wave superconducting pairing correlation in slightly doped zigzag graphene
nanoribbons. By employing combined random phase approximation, the finite temperature determinant quantum Monte Carlo approach, and the ground state
constrained path quantum Monte Carlo method, it is shown such a spin triplet pairing is mediated by the ferromagnetic fluctuations caused by the flat band at
the edge. The edge spin susceptibility and effective pairing interactions strongly increase as the on-site Coulomb interaction increases, indicating the importance
of electron-electron correlation. It is also found that the doping dependent ground state $p$-wave pairing correlation bears some similarity to the famous
superconducting dome in the phase diagram of high-temperature superconductor, while the spin correlation at the edge is weakened as the system is doped
away from half filling.
1:15PM F33.00011 Substitutional impurities in halfmetallic graphene/h-BN nanoribbons. ,

ANDREA LATG, MARCIO COSTA, CARLOS LEON, Instituto de Fsica, Universidade Federal Fluminense, Niteri-RJ, Brazil Zigzag graphene nanoribbons
(ZGNRs) present a half-metallic response for a critical external electric field valuewith possibilities for spin-filter applications. On the other hand, embedded
ZGNRs in zigzag hexagonal boron nitride (ZBNNR) exhibit half-metallicity without the presence of an external field. In this work, we analyze electronic
properties of a mixed nanoribbon system (ZBNR/ZGNR/ZBNR), using a Hubbard model Hamiltonian within a mean field approximation. Due to different
electronegativities of the boron and nitrogen atoms, an electric field is induced across the ZGNR strip, breaking the spin degeneracy of the electronic band
structure. Edge potentials as corrections for on-site energies are investigated, and also how they are affected due to the ZBNNR/ZGNR interfaces. Substitutional
impurities are found as a mechanism to enhance half-metallic response. Here we analyze the effect of N and B impurities along the GNR and also through the
interfaces. Energetic stabilities of the different configurations studied were included. We found that energy gap sizes may be properly engineered by controlling
the spatial doping process and that binding energy impurity calculations may be used to study impurity diffusion processes along the mixed nanoribbons.
1:27PM F33.00012 Nonlinear edge conduction in monolayer WTe2 , TAUNO PALOMAKI, ZAIYAO FEI, WENJIN
ZHAO, PAUL NGUYEN, BOSONG SUN, XIAODONG XU, DAVID COBDEN, University of Washington Monolayer WTe2 was recently predicted to have an
inverted band structure, giving rise to helical edge states degenerate with bulk bands. [Qian et al. Science 346, 1344-1347 (2014)] Although it is expected to be
semimetal, experimentally we find insulating behavior in the bulk below approximately 100 K, while edge conduction remains. At lower temperatures (below 20
K) we often observe a pronounced dip in the edge conductance at zero bias which is highly gate dependent. I will discuss our recent progress on understanding
this zero bias anomaly through its bias voltage, gate, length, temperature, and magnetic field dependence. Possible effects of the contacts, magnetic scatterers
in the edge, and electron correlations will be discussed.
1:39PM F33.00013 Intrinsic Half-Metallicity in Atomically Thin Zigzag Tungsten Dichalco-

genide Nanoribbons1 , PING CUI, University of Science and Technology of China, JIN-HO CHOI, University of Science and Technology of China,
Dongguk University-Seoul, JIANG ZENG, ZHENYU LI, CHANGGAN ZENG, University of Science and Technology of China, CHIH-KANG SHIH, University of
Texas at Austin, ZHENYU ZHANG, University of Science and Technology of China Realization of half-metallicity has been serving as a central research
emphasis in development of next-generation spintronic devices. To date, only three-dimensional (3D) half-metals have been achieved, while their 2D counterparts
remain to be materialized despite of extensive efforts on various predictive designs. This standing challenge is largely due to stringent requirements to establish
ferromagnetic order in 2D materials. Here we use first-principles approaches to uncover that atomically thin zigzag tungsten dichalcogenide WX2 (X = S, Se)
nanoribbons stand as the first known intrinsic 2D half-metallic systems, without the typical approach of invoking an external electric field, chemical modification,
or carrier doping. The readily accessible half-metallicity is attributed to distinctly different structural reconstructions along the two edges, insulating along one
edge, metallic along the other, the latter characterized by the propagation of a robust spin-polarized electron transmission channel. These findings are expected
to offer unprecedented opportunities in spintronics purely based on 2D materials.
1 Supported by NNSF of China, MOST, and USNSF.

Session F34 DMP DCMP: Thermal Transport 297 - Olivier Delaire, Duke University
11:15AM F34.00001 Vibrational Properties of Phononic Crystals1 , RALF MEYER, Laurentian University
Phononic crystals are periodically structured, artificial materials that use Bragg reflection to manipulate the propagation of elastic waves. It has been shown
theoretically and experimentally that nanoscale phononic crystals can have significantly reduced thermal conductivities. This makes them candidates for
thermoelectric materials with high figures of merit ZT and has generated interest in the properties of thermal phonons in these materials. In this work, the
vibrational properties of nanoscale silicon phononic crystals are studied with molecular dynamics simulations as well as finite element method calculations. The
molecular dynamics simulations account automatically for surface and interface effects that are important on the nanoscale. Comparison of the vibrational band
structures makes it therefore possible to improve the computationally less demanding finite element model. Results are presented that show the character of
the lowest non-acoustic bands and how the acoustic modes of the phononic crystal deviate from the bulk behavior for shorter wavelength. It is found that close
to the Brillouin zone boundary a decoupling of the vibrations occurs in the phononic crystal.
1 This work has been supported by the Natural Sciences and Engineering Research Council of Canada (NSERC)
11:27AM F34.00002 Phonon-fluid coupling and energy dissipation in single-walled carbon

nanotubes , SUBHADEEP DE, NARAYANA ALURU, University of Illinois, Urbana Champaign We elucidate the role of phonons, fluid and phonon-
fluid coupling in the dissipation of high frequency carbon nanotube (CNT) resonators using molecular dynamics (MD) simulation. To investigate the dissipation
mechanisms, we consider different simulation setups consisting of a single-walled CNT and confined argon. First, we consider a flexible CNT in vacuum and
show that the intrinsic dissipation due to phonons is governed by the Akhiezer theory. The parameters for the Akhiezer model - phonon relaxation times and
the Grneisen parameter are computed using Quasi-harmonic methods. Next, we introduce a new formulation for viscous dissipation due to the fluid in terms
of a force-response function using Linear response theory. The developed relation is validated for a rigid CNT (no phonons) with confined argon. Finally, we
consider a flexible CNT with confined argon and incorporate the effect of phonon-fluid coupling on the Akhiezer model parameters and force-response function
to explain the net dissipation. We observe reduction of the overall dissipation with increase in fluid density at low excitation frequencies. This counter-intuitive
behavior is shown to be a direct consequence of phonon-fluid coupling.
11:39AM F34.00003 Ab-initio thermal properties of semiconductors with higher order anhar-
monicities , NAVANEETHA K RAVICHANDRAN, DAVID BROIDO, Boston College The thermal properties of semiconductor materials are intimately
connected to the anharmonicity of the crystal potential. In many such materials, calculations including only the third-order anharmonic processes involving three
phonons are sufficient to accurately reproduce the measured thermal properties such as specific heat, thermal expansion and thermal conductivity. However,
in highly anharmonic materials such as those used for thermoelectric applications, higher order anharmonicities in the crystal potential can become important
[1, 2, 3]. In this talk, we describe an approach to calculate the ab-initio thermal properties of highly anharmonic thermoelectric semiconductor materials, by
including up to fourth order anharmonicity in the crystal potential. By evaluating higher order anharmonic contributions to the free energy, phonon line shifts
and line widths, our work will inform accurate prediction of crystal stability, neutron scattering cross-sections and thermal conductivity of several challenging
anharmonic semiconductor crystals. [1] D. J. Ecsedy and P. G. Klemens, Phys. Rev. B 15, 5957 (1977) [2] Olle Hellman, Peter Steneteg, I. A. Abrikosov, and
S. I. Simak, Phys. Rev. B 87, 104111 (2013) [3] Tianli Feng and Xiulin Ruan, Phys. Rev. B 93, 045202 (2016)
11:51AM F34.00004 Origin of low thermal conductivity in organic-inorganic thermoelectric

materials , TOMOYUKI HATA, Department of Chemical System Engineering, School of Engineering, The University of Tokyo, GIACOMO GIORGI,
Dipartimento di Ingegneria Civile e Ambientale, Universit degli Studi di Perugia, KOICHI YAMASHITA, Department of Chemical System Engineering, School
of Engineering, The University of Tokyo Hybrid organic-inorganic halides have recently attracted attention as thermoelectric materials due to their low
thermal conductivity, which still remains unexplained. There are many possible factors at the origin of phonon scattering, and the attribution of the low thermal
properties to such factors is an inevitable issue to control and design the hybrid thermoelectric materials. In this study, we adopt CH3 NH3 PbI3 (hereafter
MAPI) as organic-inorganic halide species and perform the mentioned attribution by combining classical and ab-initio calculations. At first, we have developed
an empirical potential for MAPI. Bond, angle, and dihedral potential functions are expanded to higher-order to include anharmonicity and fitted to the force
trajectories of the ab-initio molecular dynamics calculations. By using our force fields, we calculate the thermal conductivity of MAPI by means of the reverse
non-equilibrium molecular dynamics method. The results are in very good agreement with the experimental thermal conductivity. We investigate the origin
of such transport properties by changing the degrees of freedom of the embedded MA molecular cations and by evaluating the relaxation paths based on the
velocity autocorrelation functions.
12:03PM F34.00005 Transport Properties Of Type-I Sn Clathrates1 , PETER EGBELE, DANIEL JOUBERT,
University of the Witwatersrand, ELVIS SHOKO, king abdulah university, Soudi Arabia The conversion of waste heat into useful energy can contribute to the
efficient use of available energy. This includes converting heat energy from internal combustion engines, conventional power plants and solar cells into usable
energy. Thermoelectric devices can convert heat into an electric current and have immense potential for utilizing heat energy. One of the desired features of
an efficient thermoelectric material is a low lattice thermal conductivity. In this study thermal transport properties of type-I Sn clathrates are investigated. We
study the dynamics of the guest atoms Cs and K in the compound A8 Sn44 (A = Cs, K). We find that the guest atom are responsible for scattering of the
heat in these systems, and hence responsible for the low thermal conductivity in these materials. These compounds are formed in a cubic lattice. A low thermal
conductivity value of 0.17 and 0.18 W m1 K1 at 300 K respectively, was calculated for Cs8 Sn44 and K8 Sn44 . These are low values which makes these
and similar materials attractive for further study.
1 NRF South Africa
12:15PM F34.00006 Ferroelectric Phase Transition and the Minimal Lattice Thermal Conduc-
tivity of (Pb,Ge)Te Alloys , RONAN MURPHY, Tyndall National Institute, Cork, Ireland, EAMONN MURRAY, Departments of Physics and
Materials, Imperial College, London, UK, STEPHEN FAHY, IVANA SAVIC, Tyndall National Institute, Cork, Ireland Exploiting the fascinating properties
of materials near soft mode phase transitions is an emerging concept in the quest to increase thermoelectric efficiency [1,2]. The underlying idea is that soft
phonons lead to intrinsically low thermal conductivity, while possibly preserving electronic transport properties. Here we investigate how tuning the proximity
to the ferroelectric phase transition via chemical composition affects the lattice thermal conductivity of Pb1x Gex Te alloys [3]. Using first-principles virtual-
crystal simulations, we show that the anharmonic contribution to the lattice thermal conductivity is minimized at the phase transition due to the maximized
acoustic-optical interaction. The interplay between anharmonicity and mass disorder shifts the conductivity minimum towards the composition at which the
scattering due to mass disorder is maximized. Our results suggest that tuning soft optical modes in Pb1x Gex Te and similar alloys may be a promising strategy
to enhance their thermoelectric efficiency. [1] D. T. Morelli, V. Jovovic, and J. P. Heremans, Phys. Rev. Lett. 101, 035901 (2008). [2] L.-D. Zhao et al, Nature
508, 373 (2014). [3] R. M. Murphy, E. D. Murray, S. Fahy, and I. Savic, Phys. Rev. B 93, 104304 (2016).
12:27PM F34.00007 Anharmonic phonon dynamics in superionic conductor CuCrSe2 , JENNIFER

NIEDZIELA, DIPANSHU BANSAL, ANDREW MAY, Oak Ridge National Laboratory - Materials Science and Technology Division, GEORG EHLERS, DOUGLAS
ABERNATHY, Oak Ridge National Laboratory - Quantum Condensed Matter Division, AYMAN SAID, Argonne National Laboratory - Advanced Light Source,
OLIVIER DELAIRE, Duke University Department of Mechanical Engineering and Materials Science & Oak Ridge National Laboratory Materials Science and
Technology Division Efficient mechanisms to reduce thermal conductivity are critical in the search for new thermoelectric materials for energy applications.
Here we investigate in detail the lattice dynamics of CuCrSe2 , a candidate thermoelectric material. CuCrSe2 undergoes a superionic transition at 463 K, and
exhibits extremely low lattice thermal conductivity. Using neutron and x-ray spectroscopy combined with first principles calculations, we show that the ultralow
thermal conductivity arises from strongly anharmonic Cu vibrations, which broaden dramatically on heating and increase the scattering of heat carrying acoustic
phonons. We find that these modes broaden at temperatures much below the superionic transition, signaling a dynamic precursor before the Cu sublattice
melting at the superionic transition. The strongest anharmonic effects are confined to the quasi two dimensional lattice of copper ions, and the dynamics of the
surrounding structure remain relatively intact, validating the physical picture of a part-liquid/part-solid system.
12:39PM F34.00008 Phonon thermal transport in transition metal and rare earth nitride
semiconductors from first principles1 , DAVID BROIDO, CHUNHUA LI, Department of Physics, Boston College The thermal
properties of four transition metal and rare earth nitride compounds: ScN, YN, LaN and LuN, have been studied using a first principles approach. The phonon
dispersions for the four compounds show large LO-TO splittings and soft TO modes, which results in strong anharmonic scattering between acoustic and optic
phonons that reduces the lattice thermal conductivities, kL , of these compounds. The particularly soft TO mode at in LaN gives it a much lower kL than
the other compounds. The room temperature kL value for LaN of only 6 Wm1 K1 is four times smaller than that of LuN in spite of the latter having larger
average atomic mass, similar acoustic phonon velocities, and similar mode averaged Gruneisen parameters. Electronic structure calculations using the HSE06
hybrid functional including spin-orbit coupling show that LaN has highly anisotropic conduction and valence bands in the vicinity of the band extrema. These
features combined with its small kL make LaN a potentially viable thermoelectric material.
1 This
research was supported by the NSF under grant 1402949, and by the S3TEC EFRC funded by the U.S. DOE under Award DE-SC0001299/DE-
FG02-09ER46577.
12:51PM F34.00009 Vibrational dynamics of AV2 Al20 (A = Sc, La and Ce) cage compounds
, ANDREAS LEITHE-JASPER, MPI-CPfS, MAREK KOZA, ILL, Grenoble, YURI GRIN, MPI-CPfS We report on the inelastic response of AV2 Al20 (with
A = Sc, La and Ce) probed by high-resolution inelastic neutron scattering experiments [1]. Intense signals associated with the dynamics of Sc, La and Ce
are identified in the low-energy range at 6-14 meV in ScV2 Al20 and at 8-16 meV in LaV2 Al20 and CeV2 Al20 . Their response to temperature changes between
2 and 300 K reveals a very weak softening of the modes upon heating in LaV2 Al20 and CeV2 Al20 and a distinguished blue shift by about 2 meV in ScV2 Al20 .
By means of density functional theory (DFT) and LDC we show that the unusual anharmonicity of the Sc-dominated modes is due to the local potential of Sc
featured by a strong quartic term and compare it with anharmonic systems (Al,Ga)V2 Al20 [2]. [1] M. M. Koza et al., Phys. Chem. Chem. Phys. 16, 27119
(2014) [2] M. M. Koza et al., Phys. Chem. Chem. Phys. 17, 24837 (2015)
1:03PM F34.00010 Thermal transport in Weyl, double-Weyl, Dirac, and magnetically ordered
systems with strong spin-orbit coupling1 , GREGORY A. FIETE, University of Texas at Austin In this talk I will discuss some of
our recent work on the thermal transport properties of Weyl and Dirac semimetals, double-Weyl semimetals, and magnetically ordered insulators with strong
spin-orbit coupling. The thermal properties will be described primarily within the context of a Boltzmann transport theory. For the Weyl/Dirac systems we
study the temperature, disorder, carrier density, and field (both magnetic and electric) dependent response. The double-Weyl system is predicted to exhibit a
spatially anisotropic response that would allow one to distinguish it from the single Weyl system in transport measurements. In addition, I will touch on some
of our work related to electronic cooling by phonons in Dirac and Weyl semimetals. For the magnetically ordered insulators with strong spin-orbit coupling, we
study the Kitaev-Heisenberg model which exhibits 4 different ordered phases depending on the relative importance of the spin-orbit coupling, and a model with
Dzyaloshinskii-Moriya interactions motivated by thin film pyrochlore iridates. We compute the thermal conductivity tensor and conclude that some properties of
the magnetic order and its excitations, including topological magnon bands, can be inferred from the anisotropies and temperature dependence of the thermal
conductivity. P. Laurell and G. A. Fiete, arxiv:1609.03612 Q. Chen and G. A. Fiete, Phys. Rev. B 93, 155125 (2016), R. Lundgren and G. A. Fiete, Phys. Rev.
B 92, 125139 (2015), R. Lundgren, P. Laurell, and G. A. Fiete, Phys. Rev. B 90, 165115 (2014).
1 We gratefully acknowledge financial support from the ARO, DARPA, and NSF.
1:39PM F34.00011 Studies Thermoelectric and Magneto Transport of the Phase Change ma-
terial Ge2Sb2Te5 , MING YIN, MOHAMMED ABDI, ZIBUSISU NOIMANDE, GODWIN MBAMALU, Benedict College, LEI WANG, TIMIR DATTA,
University of South Carolina Phase Change materials (PCM) such as Ge2Sb2Te5 can be reversibly and rapidly switched between amorphous and crystalline
phases by an electrical pulse. Hence PCM are used in flash memory applications. However, the thermoelectric properties of these materials are interesting. It
is important to understand thermoelectric behavior of PCM for the optimal operation of these devices. But the low temperature experimental data is limited.
Here we report measurements of Seebeck and magneto transport Coefficients at low temperature of GST225. In the temperature range from 9 K to 300 K,
the Seebeck Coefficient of our sample increases with temperature increase from 1.5e-6 V/K to 33e-6 V/K. At low temperatures a positive magneto-resistance
(MR) was observed for dc magnetic field (B) up to 9 Tesla. The temperature and field dependence of the electrical properties (MR) from 2.8 K to 20 K and 0
to 10 T will be reported.
1:51PM F34.00012 Thermomagnetic mechanism for self-cooling cables , LUCA DE MEDICI, European
Synchrotron Radiation Facility A solid-state mechanism for cooling high-current cables is proposed based on the Ettingshausen effect, i.e., the transverse-
thermoelectric cooling generated in magnetic fields. The intense current running in the cable generates a strong magnetic field around it that can be exploited
by a small current running in a coating layer made out of a strong thermomagnetic material to induce a temperature difference between the cable core and the
environment. Both analytical calculations and realistic numerical simulations for the steady state of bismuth coatings in typical magnetic fields are presented.
The latter yield temperature drops '60 K and >100 K for a single- and double-layer coating, respectively. These encouraging results should stimulate the search
for better thermomagnetic materials in view of applications such as self-cooled superconducting cables working at room temperature.
2:03PM F34.00013 Localized magnetoplasmons in quantum dots: Magneto-optical absorption,

Raman scattering, and inelastic electron scattering , M.S. KUSHWAHA, Rice University We investigate a one-component,
quasi-zero dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system
as can be realized in the semiconducting quantum dots is on the order of the de-Broglie wavelength, the electronic and optical properties become highly
tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and
electron-energy-loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the
generalized Kohns theorem in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energy capable of
being explored with the FIR, Raman, or electron-energy-loss spectroscopy. This implies that either of these probes should be competent in observing the localized
magnetoplasmons in the system. A deeper insight into the physics of quantum dots is paving the way for their implementation in such diverse fields as quantum
computing and medical imaging. [See, e.g., M.S. Kushwaha, Europhys. Lett. 113, 57005 (2016)

Session F35 DMP: Surface Science of Organic Molecular Solids, Films, and Nanostructures I
298 -
11:15AM F35.00001 Coupling between diffusion and orientation of pentacene molecules on

an organic surface , BRUNO ECKHARDT, PAUL ROTTER, ANTONIA MORHERR, GREGOR WITTE, Fachbereich Physik, Philipps-Universitaet
Marburg, BARBARA AJ LECHNER, DAVID M CHISNALL, DAVID J WARD, ANDREW P JARDINE, JOHN ELLIS, WILLIAM ALLISON, Cavendish Laboratory,
University of Cambridge We have used Helium Spin Echo (HeSE) to unveil the intricate motion of pentacene admolecules diffusing on a chemisorbed monolayer
of pentacene on Cu(110), a stable, well-ordered organic model surface. HeSE is unique in that it provides access to diffusion on the relevant nm and ps spatial
and temporal time scale, respectively, and in not being restricted to low temperatures. The interpretation of the observed scattering data is assisted by Langevin
simulations of trajectories on potential energy surfaces extracted from MM3 force fields. We find that the molecules show a strong coupling between the direction
of diffusion, the orientation of the adsorbed molecule, and the orientation of the molecules in the monolayer. Specifically, we find that pentacene moves along
tracks that are either parallel or perpendicular to the orientation of the molecules on the surface. The molecules are aligned with the direction of motion. The
experimental data are explained by admolecule rotation that enables a switching between diffusion directions. The results extend our understanding of diffusion
in complex organic systems on the molecular level and highlight the importance of orientation-diffusion coupling for elongated molecules. Rotter et al, Nature
Materials 15:397 (2016)
11:27AM F35.00002 Sliding friction levels of molecularly thin organic layers on C60 substrates.
, SAMUEL KENNY, JACQUELINE KRIM, North Carolina State University Friction at the nanoscale is known to encompass phononic, electrostatic, conduction
electronic and magnetic effects [1], and molecularly thin layers sliding on surfaces are exceptionally sensitive to the commensurability of the two materials in
contact. The excitation of frustrated translational phonon modes in non-spherical organic monolayers is also closely linked to friction, but the exact role has yet
to be established. To explore this topic, we report quartz crystal microbalance measuments of the frictional properties of systems that can be readily modelled:
ethanol and related organic molecules sliding on metal substrates in the presence and absence of C60 overlayers. The C60 overlayer acts to spread the adsorbate
layers further apart, thus reducing adsorbate-adsorbate interactions while also impacting the interfacial commensurability. [1] J. Krim, Advances in Physics, 61
(2012) pp. 155-323. Work funded by NSF
11:39AM F35.00003 A study of Rolling Mechanism of Single molecule on Metal surface , MELIHAT
MADRAN, Sabanci University, ALIMET ZEN, ZEHRA AKDENIZ, piri reis university, SONDAN DURUKANOGLU, Sabanci University We present the
results of DFT and molecular dynamic calculations for wheel dimer molecule on corrugated Cu(110) surface. We examined all possible configurations of C44 H26
with respect to substrate based on calculations with the vDW-D2 and PBE functional to compare with the experimental results and to better understand the
role of van der Waals interactions on the adsorptions of wheel dimer molecule. We also performed molecular dynamic calculations to investigate how the
temperature of the system plays roles on the configurations of the molecules on Cu(110) surface. Furthermore, to identify the behavior of molecular motions on
corrugated metal surface in the existence of STM tip, we looked deeper into the position of STM tip with respect to central molecular axle during the molecular
dynamic simulations. Using the results of MD simulations in the existence of STM tip, we further discussed the position of STM tip for rolling mechanisms of
wheel dimer molecule on Cu(110) surface.
11:51AM F35.00004 Evidence of Near Surface Layer Stabilization by Liquid Multilayer Ad-
sorbed Films , NICHOLAS STRANGE, J.Z. LARESE, Univ of Tennessee, Knoxville Molecular adsorption on surfaces is fundamentally important
in a variety of scientific and technological processes. Surface adsorption plays a key role in catalysis/catalytic supports, optoelectronic devices, lubrication and
adhesion, wetting phenomena, and separations. We present the results of a comprehensive investigation of the first ten members of the homologous series of
n-alkanes (methane-decane) adsorbed on the basal plane of hexagonal boron nitride using high-resolution, volumetric adsorption isotherm measurements (more
than 30 separate temperatures per molecule). The experimentally determined heats of adsorption vs. carbon chain length follow the well-known odd-even
behavior of the n-alkanes. While this may not be surprising we will illustrate additional potential surface configurations that can lead to an increase in entropy.
Potential phase transitions are identified using changes in the 2D-compressibility. In addition, we describe the results of companion molecular dynamics modeling
to provide microscopic insight to the wetting behavior as a function of alkane chain length and film thickness. A comparison with the behavior of the same
n-alkane set on MgO and graphite will also be included. These studies can serve as the basis for developing accurate, robust models of the potential energy
surfaces and can be used for future investigations of the microscopic structure and dynamics of these adsorbed films using neutron/xray diffraction and neutron
spectroscopy.
12:03PM F35.00005 Dimethyl Formamide Phase Evolution and Lithium Ethylene Dicarbonate
Solvation on Ag(111)1 , JANICE REUTT-ROBEY, WENTAO SONG2 , University of Maryland, College Park The interactions of solvent molecules
with electrode surfaces impact many interfacial chemical processes. In this talk, we examine the chemical and 2d structure evolution that follows adsorption
of the polar solvent dimethylformamide (DMF) on Ag(111). We further reveal the impact of an organic ionic solute, lithium ethylene dicarbonate, on DMF
phase evolution. Complementary STM, XPS and DFT methods characterize DMF dry etching of Ag(111) and concomitant Ag(DMF)2 coordination complex
formation. Monolayer phase evolution is tracked from a 2d gas mixture of DMF and Ag(DMF)2 to ordered and nanophase-separated domains of DMF and
Ag(DMF)2 . A semi-quantitative surface pressure-composition phase diagram, derived from the data, illustrates how these monolayer phases are tuned by surface
pressure. The ionic solute, lithium ethylene dicarbonate, shifts the phase equilibria of the solvent film, seeding the formation of ordered DMF domains at reduced
surface pressures. Structural models are given for all ordered phases, and the 2d solvation of LEDC is described.
1 This work was supported by the National Science Foundation (NSF) under Award Number 1310380.
2 Currently a Research Scientist at nanoRANCH/UHV Technologies, Inc.
12:15PM F35.00006 Bottom-up design of optoelectronic properties: on-surface synthesis of

iron-terpyridine macromolecular complex , AGUSTIN SCHIFFRIN, CORNELIUS KRULL, MARINA CASTELLI, NIKHIL MED-
HEKAR, YUEFENG YIN, Monash Univ, MARTINA CAPSONI, GELAREH FARAHI, TANYA ROUSSY, KATHERINE COCHRANE, SARAH BURKE, University
of British Columbia, CHEN-GUANG WANG, WEI JI, Renmin University of China Supramolecular chemistry allows for the design of atomically precise
materials with tailored (opto)electronic properties. In particular, metal-organic complexes resulting from the coordination of -conjugated molecules with metals
exhibit electronic properties which can translate in efficient light absorption and photo-induced charge separation. Here, we report the on-surface synthesis of 1D
nanostructures based on an iron-terpyridine interaction borrowed from functional complexes used for photovoltaics and catalysis. Thermally activated on-surface
conformational changes and molecular and adatom diffusion leads to formation of macromolecular chains via terpyridine-iron coordination. Our low-temperature
scanning tunnelling microscopy and spectroscopy, photoelectron spectroscopy and density functional theory studies reveal an unusual poly-iron linkage between
ligands accompanied by a metal-to-ligand electron transfer. This results in highest occupied (lowest unoccupied) orbitals dominated by metal (ligand, respec-
tively) states, potentially allowing for efficient visible light absorption and photo-induced electron-hole separation. This novel coordination configuration has not
been observed from solution synthesis methods, and is mediated by the constraint the surface provides in this bottom-up approach.
12:27PM F35.00007 Tuning the Optoelectronic Properties of Organic Semiconductor Crystals

with Monolayer Graphene Templates , TRISHA ANDREW, University of Massachusetts Amherst Crystal orientation in organic
thin films is one of the key parameters that determine interfacial energetics, absorption profile and cross section, exciton diffusion length, exciton dissociation
efficiency, and charge collection efficiency. These properties can be effectively tuned using monolayer graphene templates that change the crystal orientation
of anisotropically-shaped organic semiconductor crystals. We will discuss the effects of graphene templating on the band edge positions, Fermi levels, surface
electrostatic potentials, and optical properties of a small selection of small-molecule semiconductors. Further, the photogenerated charge extraction properties
of bare graphene electrodes and their ultimate ramifications on photovoltaic device performance will be discussed.
1:03PM F35.00008 Temperature Controlled Electrostatic Disorder and Polymorphism in Ul-
trathin Films of -Sexithiophene1 , BENJAMIN HOFFMAN, SARA JAFARI, North Carolina State Univ, TERRY MCAFEE, Tulane
University, AUBREY APPERSON, BRENDAN OCONNOR, DANIEL DOUGHERTY, North Carolina State Univ Competing phases in well-ordered alpha-
sexithiophene (-6T) are shown to contribute to electrostatic disorder observed by differences in surface potential between mono- and bi-layer crystallites.
Ultrathin films are of key importance to devices in which charge transport occurs in the first several monolayers nearest to a dielectric interface (e.g. thin film
transistors) and complex structures in this regime impact the general electrostatic landscape. This study is comprised of 1.5 ML sample crystals grown via
organic molecular beam deposition onto a temperature controlled hexamethyldisilazane (HMDS) passivated SiO2 substrate to produce well-ordered layer-by-layer
type growth. Sample topography and surface potential were characterized simultaneously using Kelvin Probe Force Microscopy to then isolate contact potential
differences by first and second layer -6T regions. Films grown on 70 C, 120 C substrates are observed to have a bilayer with lower, higher potential than the
monolayer, respectively. Resulting interlayer potential differences are a clear source of electrostatic disorder and are explained as subtle shifts in tilt-angles be-
tween layers relative to the substrate. These empirical results continue our understanding of how co-existing orientations contribute to the complex electrostatics
influencing charge transport.
1 NSF CAREER award DMR-1056861
1:15PM F35.00009 Effect of polar surfaces on organic molecular crystals1 , ONISE SHARIA, ROMAN
TSYSHEVSKIY, MAIJA KUKLJA, University Of Maryland College Park, UNIVERSITY OF MARYLAND COLLEGE PARK TEAM Polar oxide materials
reveal intriguing opportunities in the field of electronics, superconductivity and nanotechnology. While behavior of polar surfaces has been widely studied on
oxide materials and oxide-oxide interfaces, manifestations and properties of polar surfaces in molecular crystals are still poorly understood. Here we discover that
the polar catastrophe phenomenon, known on oxides, also takes place in molecular materials as illustrated with an example of cyclotetramethylene tetranitramine
(HMX) crystals. We show that the surface charge separation is a feasible compensation mechanism to counterbalance the macroscopic dipole moment and
remove the electrostatic instability. We discuss the role of surface charge on degradation of polar surfaces, electrical conductivity, optical band-gap closure and
surface metallization.
1 Research is supported by the US ONR (Grants N00014-16-1-2069 and N00014-16-1-2346) and NSF. We used NERSC, XSEDE and MARCC computa-
tional resources
1:27PM F35.00010 Assembly of PCBM Domains on Si(111) from Liquid Solution1 , RAYMOND
PHANEUF, MIRIAM CEZZA, University of Maryland In this talk we present the results of investigations aimed at exploring the mechanisms by which small
organic molecules self-assemble into domains during phase separation from liquid solutions in the presence of a solid substrate. As an example system we
investigated molecular [6,6]-phenyl-C61 -butyric acid methyl ester (PCBM), an electron acceptor, in chloroform solution, deposited onto native oxide-covered
Si(111) substrates. We find the morphology of PCBM molecule domains varies widely depending on solvent evaporation rate, the presence/absence of a second
solute, tn-ZnPc, in the solution, and seemingly the presence/absence of trace impurities. We investigate the role that the solvent evaporation rate plays, and
find evidence for spontaneous decomposition at the highest rates, nucleation and growth of crystalline PCBM domains on the substrate for slower rates, and
dendritic assembly of domains on the substrate at the slowest rates studied.
1 This work was supported by the NSF under grant number DMR0520471
1:39PM F35.00011 Molecular Patterning and Directed Self-Assembly of Gold Nanoparticles on

GaAs1 , TIANHAN LIU, TIMOTHY KEIPER, Florida State University, XIAOLEI WANG, Institute of Semiconductors, GUANG YANG, DANIEL HALLINAN,
Florida State University, JIANHUA ZHAO, Institute of Semiconductors, PENG XIONG, Florida State University The ability to organize Au NPs into ordered
structures on solid-state substrates, especially semiconductors, holds great promise for controlled fabrication of nanoplasmonic devices. Here, we report on the
development of a process for the formation and micro/nano patterning of self-assembled monolayer (SAM) of thiol molecules on GaAs, and the utilization of the
molecular SAMs for the directed self-assembly of Au NPs. An ammonium polysulfide treatment of the GaAs substrate results in a sulfur-passivated oxide-free
surface, which enables the formation of thiol molecule SAM via solution-based assembly. Furthermore, micro- and nano-scale patterns of thiol SAMs are created
directly on the passivated GaAs surfaces by micro-contact printing and dip-pen nanolithography respectively. SAM patterns of different thiol molecules on GaAs
are then used for Au NP assembly by leaving the substrate in the Au NP solution (13 nm 0.47 mM Au NPs in DI water) for 24 hours. 4-Aminothiophenol
(ATP) SAM patterns result in highly specific Au NP assembly with clearly defined boundaries. The results are consistent with an assembly process driven by
electrostatic interaction between the negatively charged Au NPs in an aqueous solution and positively charged ATP molecules on the GaAs substrate.
1 NSF grant DMR-1308613
1:51PM F35.00012 Nucleation and Growth Kinetics in Solution-Processed Organic Molecular

Crystalline Thin Films.1 , DAVID PATRICK, BRAD JOHNSON, CYRUS SCHAAF, MICHAEL JENKINS, LINNEA BAVIK, Western Washington
University, WESTERN WASHINGTON UNIVERSITY TEAM We report in-situ, real-time observation of early stage nucleation and growth kinetics in
submonolayer crystalline films of the organic semiconductor tetracene grown in ultrathin liquid solvent layers. Films are prepared using a vapor-liquid-solid
deposition technique in which tetracene monomers are delivered at a constant rate via a vapor-phase flux to a substrate coated with a sub-micron thick layer of
an organic liquid solvent, causing crystals to nucleate and grow. Using fluorescence videomicroscopy we follow the formation and growth of individual crystals,
including simultaneous mapping of spatial variations in monomer concentration and depletion zones. A unified theoretical treatment accurately describing the
time- and flux-dependent nucleation rate, limiting nucleation density, steady-state growth rates, and crystal spacing statistics is developed by modifying the
Walton relation to account for the presence of the liquid solvent, with the critical nucleus size treated as a concentration-dependent variable. We discuss the
differences between molecular crystallization in quasi-2D liquid films, versus traditional growth on a bare substrate in vacuum by physical vapor deposition
(PVD).
1 This work was supported by the National Science Foundation (DMR-0705908 and DMR-1207338)
2:03PM F35.00013 Simultaneous and coordinated rotational switching of all molecular rotors
in a network , YUAN ZHANG, Argonne National Lab., HEATH KERSELL, Ohio Univ., ROMAN STEFAK, JORGE ECHEVERRIA, CEMES, CNRS,
Toulouse, VIOLETA IANCU, GAYANI PERERA, YANG LI, APARNA DESAHPANDE, KAI-FELIX BROWN, Ohio Univ., CHRISTIAN JOACHIM, GWENAEL
RAPENNE, CEMES, CNRS, Toulouse, SAW-WAI HLA, Ohio Univ. / Argonne National Lab., ACROSS ATLANTIC COLLABORATION: MOLECULAR
MACHINES IN ACTION COLLABORATION A range of artificial molecular systems has been created that can exhibit controlled linear and rotational
motion. To further develop such systems, a key step is adding communication between molecules in a network. Here, we show that a two-dimensional array
of dipolar molecular rotors can undergo simultaneous rotational switching when applying an electric field from the tip of a scanning tunnelling microscope.
Several hundred rotors made from porphyrin-based double-decker complexes can be simultaneously rotated in a hexagonal rotor network on a Cu(111) surface
by applying biases above 1 V at 80 K. The phenomenon is observed only in a hexagonal rotor network due to the degenerated ground-state dipole rotational
energy barrier of the system. Defects are essential to increase electric torque on the rotor network and to stabilize the switched rotor domains. At low biases
and low initial rotator angles, slight reorientations of individual rotors occur, resulting in the rotator arms pointing in different directions. Analysis reveals that
the rotator arm directions are coordinated to minimize energy via crosstalk through dipolar interactions. DE-FG02-02ER46012

Session F36 GIMS: Neutron, X-Rays and Scattering 299 -
11:15AM F36.00001 Neutron Focusing Mirrors for Neutron Radiography of Irradiated Nuclear
Fuel at Idaho National Laboratory1 , DURGESH K. RAI, Massachusetts Institute of Technology, HUARUI WU, Tsinghua University,
MUHAMMAD ABIR, JEFFREY GIGLIO, Idaho National Laboratory, BORIS KHAYKOVICH, Massachusetts Institute of Technology Post irradiation exami-
nation (PIE) of samples irradiated in nuclear reactors is a challenging but necessary task for the development on novel nuclear power reactors. Idaho National
Laboratory (INL) has neutron radiography capabilities, which are especially useful for the PIE of irradiated nuclear fuel. These capabilities are limited due to the
extremely high gamma-ray radiation from the irradiated fuel, which precludes the use of standard digital detectors, in turn limiting the ability to do tomography
and driving the cost of the measurements. In addition, the small 250 kW Neutron Radiography Reactor (NRAD) provides a relatively weak neutron flux, which
leads to low signal-to-noise ratio. In this work, we develop neutron focusing optics suitable for the installation at NRAD. The optics would separate the sample
and the detector, potentially allowing for the use of digital radiography detectors, and would provide significant intensity enhancement as well. The optics
consist of several coaxial nested Wolter mirrors and is suited for polychromatic thermal neutron radiation.
1 Laboratory Directed Research and Development program of Idaho National Laboratory
11:27AM F36.00002 Fork Dislocation Hologram Created Using Neutron Interferometry1 , M G

HUBER, NIST - Natl Inst of Stds & Tech , D SARENAC, U. of Waterloo, B HEACOCK, NC State, M ARIF, C W CLARK, NIST - Natl Inst of Stds & Tech, D
G CORY, U. of Waterloo, C B SHAHI, Tulane U., D A PUSHIN, U. of Waterloo We report creating a hologram of a fork dislocation image using macroscopic
optical elements and a neutron beam. This experiment utilized a perfect-crystal neutron interferometer and our method was a simple adaptation of the two-beam
wedge technique introduced by Leith and Upatnieks in the early 1960s. In our case, the object was a spiral phase plate (SPP) that had previously been used
to impart orbital angular momentum to neutron waves. In this experiment, one path of the interferometer passes through our neutron-transparent-aluminum,
centimeter-sized SPP. The other reference path of the interferometer contains linear phase gradient imparted on the neutrons wave function using a fused
silica prism. The resulting interference between these two paths generates a hologram that is a fork dislocation image. Digital reconstruction of this hologram
provided information about the phase generated by the SPP, and will be useful in the design of the next generation of neutron OAM experiments. This work
paves the way for novel applications of neutron holography, diffraction and imaging.
1 This
work supported in part by the following: CERC 215284, NSERC RGPIN-41857, CREATE 414061, NSF PHY-1205342 and PHY-1307426, DOE
DE-FG02-97ER41042
11:39AM F36.00003 Methods of Information Processing for Neutron Scattering Data , PATRICK
NAVE, Florida State University; Oak Ridge National Laboratory, LIN JIAO, Oak Ridge National Laboratory, MARTIN MOURIGAL, Georgia Institute of Tech-
nology, MATTHEW STONE, Oak Ridge National Laboratory Inferring complex dispersion relations from resolution-limited neutron scattering measurements
is a task which has been approached from a variety of perspectives from Monte Carlo (MC) scattering simulations to resolution function methods which convolve
an approximate resolution function with a theoretical model dispersion. However, detailed MC simulations require a highly-accurate framework such as MCViNE,
which is not available for all neutron scattering facilities and is also time consuming, while resolution function methods are faster yet more dependent on accurate
analytical models of the instrument to construct a valid approximation. Our research investigates two methods for analyzing neutron scattering data in a more
general context. The first is a numerical covariance method designed to be fast while retaining high enough accuracy to be useful and enough generality to
be applicable to any time-of-flight direct geometry neutron spectrometer. The second is a theoretical method based in topological data analysis concepts. In
particular, we explore the computation of invariant topological features which may be useful in algorithmically learning from large databases of scattering data
and identifying resolution correlations across sets of instrument parameters.
11:51AM F36.00004 The Wide Angle Neutron Diffractometer (WAND) at HFIR: possibilities
and future , MATTHIAS FRONTZEK, Quantum Condensed Matter Division, Oak Ridge National Laboratory, KATIE M. ANDREWS, Instrument and
Source Division, Oak Ridge National Laboratory, BRYAN C. CHAKOUMAKOS, Quantum Condensed Matter Division, Oak Ridge National Laboratory The
Wide Angle Neutron Diffractometer (WAND) at the High Flux Isotope Reactor (HFIR) at the Oak Ridge National Laboratory (ORNL) has been built and
continues to be, a joint project between ORNL and the Japan Atomic Energy Agency. Equipped with a 1-dimensional position sensitive detector (PSD), the
instrument is a multi-purpose instrument for both powder and single crystal diffraction. WAND is currently in the process of a 2-phase upgrade to become a
world class, general purpose instrument. In phase 1, finished in the beginning of 2016, the whole instrument was practically re-built from scratch, keeping only
the front end and the 1-D PSD. Phase 2 will replace the 1-D PSD with the state of the art BNL120 2D-PSD which comes from the Lujan Neutron Scattering
Center. We are currently integrating the detector off-line into the data acquisition architecture at HFIR. The new instrument, WAND2 , will be available for
general users in the proposal call 2018A. In our contribution we present results from experiments on WAND after phase 1. The upgrade now allows mounting
the whole suite of available sample environment (50 mK to 1500 K, magnetic fields (5 T), high pressures (4 GPa)). We will further discuss the scientific impact
the new capabilities of WAND2 will have.
12:15PM F36.00006 In Situ Sub-cm Chemistry for Assessing Ancient Habitability on Mars
with the Alpha Particle X-ray Spectrometer1 , SCOTT VANBOMMEL, RALF GELLERT, University of Guelph, JEFF BERGER,
University of Western Ontario, LUCY THOMPSON, University of New Brunswick, JOHN L. CAMPBELL, University of Guelph, KEN EDGETT, Malin Space
Science Systems, MARIE MCBRIDE, Purdue University, APXS TEAM, MAHLI TEAM The Alpha Particle X-ray Spectrometer (APXS) is a chemical analysis
instrument on board NASAs Mars rovers. Mounted at the end of the rover arm, the APXS conducts high-precision in situ measurements of rocks and regolith,
playing a significant role in understanding the surface composition and geochemical processes on Mars. Curium-244 sources provide complementary PIXE and
XRF excitation resulting in a slowly varying and high sensitivity across the range of geochemically important elements with the added benefits of low power
demand, low mass, and robust durability. We combine oversampled APXS data with pictures from the arm-mounted MAHLI camera to produce a 3D model
of the target and deconvolve the sub-cm-scale chemistry of visible endmembers within heterogeneous targets. Quantitative chemistry at these small scales is
perfectly tailored for deconvolving chemical differences in the rock record that resulted from aqueous processes, particularly the fluid mobilization of biologically
essential elements such as P, S, and Zn. This is critical for understanding the history of ancient Mars and contributes to Curiositys quest to discover past
habitable environments on Mars.
1 This work has been supported by the Canadian Space Agency under contract 9F052-14-0592.
12:27PM F36.00007 Coherent Diffractive Imaging in the Near Field at Large Angles , BENJAMIN
A. P, JOHN L. BARBER, KIMBERLY NGUYEN, MATTHEW C. TYSON, RICHARD L. SANDBERG, Los Alamos National Laboratory Coherent diffraction
imaging (CDI) is a rapidly developing form of lensless imaging where the intensity of the diffraction pattern is directly imaged on a CCD and iterative phase
retrieval (IPR) algorithms are used to reconstruct a high resolution image of the sample. This is especially useful at x-ray wavelengths, where lenses are inefficient
and difficult to manufacture. However, one challenge with CDI is that the exact relationship between light emerging from the sample and arriving at the detector
is nearly impossible to determine, even numerically, but becomes tractable with various assumptions. The standard far-field assumptions require the detector to
be placed hundreds or thousands of meters from the sample at hard x-ray energies, which is not practical. A different set of assumptions called the distorted
object approach allows imaging at any distance, but has the strict requirement that a value called the small angle number, An, needs to be much smaller than
one. Here we examine where the distorted object approach fails, specifically in regards to An. We have found that we can obtain good quality images with very
large An values at visible wavelengths.
12:39PM F36.00008 Ultrafast x-ray absorption in NiO studied using femtosecond laser plasma
hard x-ray pulses1 , MZAHAR IQVAL, MUHAMMAD IJAZ ANWAR, Gwangju Institute of Science and Technology, KAROL JANULEWICZ, Military
University Warsaw, DO YOUNG NOH, Gwangju Institute of Science and Technology NiO is a wide band gap and typical antiferromagnetic material having
highly correlated electronic system. In this contribution, we present the effect of excitation of valence electrons in NiO by femtosecond laser pulse on the
response of the core shell electrons using a femtosecond laser plasma X-ray source. NiO (4 m thick) was pumped with a fluence of 10 mJ/cm2 of NIR pulse
in 50 fs. X-ray absorption spectra were registered at various time delays with respect to the probe pulse. A sudden shift of K absorption edge to lower energy
was observed followed by the quick recovery when electrons are excited with 1.55 eV (800 nm) possibly to the in-gap states. The shift occurred at the rate of
223 3 fs, and a maximum of 3 eV red shift of K- absorption edge was registered after 400 fs of excitation. On the other hand upon pumping with the
combination of NIR and UV (800 nm and 400 nm) an abrupt blue shift of K-absorption edge was recorded after 400 fs at the rate of 234 5 fs. This is
possibly due to the filling of the lowest unoccupied orbital above the band gap in the conduction band.
1 National Research Foundation of Korea
12:51PM F36.00009 Probing high-energy final-state lifetimes with attosecond angle-resolved

photoelectron spectroscopy1 , ZHENSHENG TAO, CONG CHEN, WENJING YOU, ADRA CARR, PIOTR MATYBA, JILA, University of
Colorado, Boulder, TIBOR SZILVSI, MANOS MAVRIKAKIS, Department of Chemical and Biological Engineering, University of Wisconsin-Madison, MARK
KELLER, National Institute of Standards and Technology (NIST), PETER OPPENEER, Department of Physics and Astronomy, Uppsala University, HENRY
KAPTEYN, MARGARET MURNANE, JILA, University of Colorado, Boulder, KAPTEYN-MURNANE GROUP AT JILA TEAM, WISCONSIN TEAM, UP-
PUSALA COLLABORATION, NIST COLLABORATION Photoelectron spectroscopy is one of the most important methods for extracting information about
the material band structure. Final-state effects can complicate the interpretation of photoelectron data and these effects are challenging to address both
experimentally and theoretically. In this work, we show that the attosecond pulse trains generated by high harmonic generation process in combination with
interferometric time- and angle-resolve photoelectron spectroscopy enables a powerful tool (atto-ARPES) to directly access the final-state lifetimes in the time
domain. Through our experiments on transition metals Cu(111) and Ni(111), we find the energy- and angle-dependent lifetime carries essential information
about the bulk final states, which can serve as a sensitive probe for the final-state effects in solid-state photoemission.
1 We gratefully acknowledge support from the NSF and a Gordon and Betty Moore Foundation EPiQS Award
1:03PM F36.00010 Theoretical Study on Angular Dependence of X-ray Natural Circular

Dichroism , HIROSHI KATSUMOTO, ISIR, Osaka Univ., HITOSHI FUJII, NIMS, MI2I, TAMIO OGUCHI, ISIR, Osaka Univ., NIMS, MI2I Nat-
ural circular dichroism (NCD) can be detected as a difference in the photo-absorption between right- and left-circularly polarized lights in a non-centrosymmetric
crystal. It originates in an interference term of electric dipole (E1) and magnetic dipole (M1) transitions in optical ranges, while in that of E1 and electric
quadruple (E2) transition in x-ray ranges. In the latter case, the electronic transitions occur from particular inner core states to empty conduction bands
depending on the x-ray energy and polarization, being called selection rules. To cause such an interference, the final states should be parity violated because of
the selection rules for the E1 and E2 transitions. In this study, we calculate x-ray NCD (XNCD) spectra by using density-functional-theory electronic structure
calculation method and Fermis golden rule for LiIO3 (space group P63) and TeO2 (P212121). The dependence of the incident angle in the XNCD spectra is
calculated and discussed in detail by comparing with its analytic expression.
1:15PM F36.00011 Resonant Soft X-ray Scattering studies with Transition Edge Sensors ,
YIZHI FANG, SANGJUN LEE, GILBERTO DE LA PENA, XIAOLAN SUN, Univ of Illinois - Urbana, FANNY RODOLAKIS, JESSICA MCCHESNEY, Argonne
National Laboratory, JOE FOWLER, YOUNG IL JOE, WILLIAM DORIESE, KELSEY MORGAN, DANIEL SWETZ, JOEL ULLOM, National Institute of
Standards and Technology, PETER ABBAMONTE, Univ of Illinois - Urbana Resonant Soft X-ray has been one of the key techniques to study charge orders
in high Tc cuperates. To solve the issue of unwanted enhancement of inelastic florescence background at resonance, we have developed an energy-resolving
superconducting Transition-Edge Sensor microcalorimeters. These superconducting sensors obtain exquisite energy resolution by exploiting the superconducting-
to-normal transition to photon energy and by operating at cryogenic temperatures ( 70 mK) where thermal noise is minimal. This TES has demonstrated
1.0 eV resolution below 1 keV. We present first results using this detector to study the (002) Bragg peak and specular elastic scattering from a single crystal of
stripe-ordered La2-xBax CuO4 (x=0.125). Use of this detector for studying excitations and rejecting background fluorescence will be discussed.
1:27PM F36.00012 Simulation of electron-material interactions in electron microscopy using
quantum trajectories , SAMANTHA RUDINSKY, McGill University, ANGEL S. SANZ, Complutense University of Madrid, RAYNALD GAUVIN,
McGill University Experimental data obtained from transmission imaging in scanning electron microscopy (SEM) is complex and must be coupled with
simulations in order to be properly interpreted. Current methods rely on fast electron assumptions which restrict their applicability to high energy systems. This
work utilizes the Bohmian formulation of the quantum theory in order to simulate electron-specimen interactions such as diffraction and particle scattering using
parameters specific to SEM, such as low energies and high tilt angles, in order to improve current methods. With this computational technique, trajectories
whose equation of motion is dependent upon the wave function can provide a physical representation of the system and indicate the quantum flow. Trajectories
representing a beam of electrons incident on a thin specimen show how electron-material interactions affect resulting diffraction data under a variety of initial
SEM conditions. Comparisons are made to current dynamical diffraction theories in order to explain their underlying mechanisms. Use of a spectral method to
compute the wave function emulates a time-dependent system and can display phenomena such as electron backscattering, currently not possible with existing
diffraction image simulation algorithms.
1:39PM F36.00013 The effect of physical properties of spheroidal particles on the scattering
pattern1 , JEHAN SENEVIRATNE, Department of Physics and Astronomy, Mississippi State University, MATTHEW BERG, Department of Physics,
Kansas State University The focus of this work is to explain the scattering patterns of wavelength-scale spheroidal particles and apply the knowledge to
predict the size, shape, and orientation of a particle based on the scattering pattern. Here, scattering patterns of both oblate and prolate particles are studied.
Euler rotations are introduced to rotate the particle. The connection between particles internal field and scattering field is explained using phasors.
1 This work is partially funded by National Science Foundation
1:51PM F36.00014 Description of Custom System for Raman Spectroscopy of Thin films ,
KELLER ANDREWS, ALEXANDRA GORDIENKO, ANTHONY KAYE, Department of Physics and the Nano Tech Center, Texas Tech University Many
commercial systems exist for off-the-shelf Raman analysis, but these systems are often cost prohibitive or have included features which may be unnecessary for
the particular focus of a research group. Our lab studies properties of thin, uniform films, for which we do not need imaging capabilities or different options
for imaging objectives. Thin film Raman analysis also requires tight focus and increased signal collection since Raman scattering has a low cross section and
scatters in an incoherent manner. We designed, sourced, and built a very flexible, custom Raman spectroscopy apparatus to suit our needs at a minimum of
cost. Our system has been used to characterize thin films created in our lab as well as planned applications for other projects.
2:03PM F36.00015 Nonlinear propagation of partially spatially incoherent Airy beams.1 , YI

LIANG, Guangxi Key Laboratory for Relativistic As- trophysics, School of Physics Science and Technology, Guangxi Univer- sity, Nanning 530004, China, YI
HU, DONGHONG SONG, XINZHENG ZHANG, ZHIGANG CHEN, JINGJUN XU, MOE Key Laboratory of Weak-Light Nonlinear Photonics, TEDA Applied
Physics Institute and School of Physics, Nankai University, Tianjin 300071, China, Self-accelerating beams have attracted a lot of attention and inspired
a variety of applications in manipulation, biophotonics, and communication etc. In general, most present research on this is focused on the application of
coherent beams. However, waves are not necessarily fully phase-coherent. In a recent study, we have theoretically and experimentally generated partially
spatially incoherent self-accelerating beams, which still exhibit shape-preserving acceleration as that exhibited by a coherent accelerating beam propagating
along the same trajectory. Based on this study, here we report on an experimental study of nonlinear propagation of the partially spatially incoherent Airy beams
(PSIABs) in a photorefractive crystal. As we know, a coherent Airy beam initially driven by a self-focusing nonlinearity generally cannot maintain its shape and
acceleration in subsequent propagation. Counter to that, in our case, PSIABs could keep their shape better and maintain acceleration even under the action of
a self-focusing nonlinearity.
1 Foundation of China (NSFC) (11304165, 61367004,11604058)

Session F37a DMP DCOMP: Dielectric and Ferroelectric Oxides II 383 - Adam Kaminsky, Ames Laboratory
and University of Iowa
11:15AM F37a.00001 The various contributions to the diffuse scattering from PMN-xPT , DANIEL
PHELAN, Argonne National Laboratory Relaxor ferroelectrics, which have large electromechanical coupling, possess temperature and electric field dependent
local atomic displacements that lead to diffuse patterns in diffraction experiments. Here, we discuss several different contributions to the diffuse scattering in the
lead-based relaxor ferroelectrics, PMN-xPT. Insight into these contributions has been gained through measurements that employ state-of-the-art neutron and
x-ray instrumentation allowing for efficient measurements of three-dimensional diffuse scattering over large wave-vector ranges and thus many Brillouin zones.
Such measurements have been performed on a number of crystals which reveal the compositional dependence of the different features as the system morphs
from a relaxor character into a ferroelectric character upon increasing x.
11:51AM F37a.00002 A phonon fluctuation state in the stuffed tridymite-type oxides

Ba1x Srx Al2 O4 , YUI ISHII, Osaka Prefecture Univ, SHOGO KAWAGUCHI, JASRI/SPring-8, HIROFUMI TSUKASAKI, YUHYA OUCHI, SHIGEO
MORI, Osaka Prefecture Univ The paraelectric phase (space group P 63 22) of the stuffed tridymite-type ferroelectric BaAl2 O4 has recently been reported
to possess the energetically competing low-energy phonon modes at the M- and K-points, both of which soften at TC simultaneously [Y. Ishii et al., Phys.
Rev. B 93, 134108 (2016).]. The M-point mode condenses at TC =450 K, giving rise to the low-temperature ferroelectric phase ( P 63 ), whereas the K-point
mode is electrostatically unfavorable and just disappears below TC . In this study, we investigated the thermal diffuse scatterings in the electron diffraction and
the dielectric properties of Ba1x Srx Al2 O4 (x = 0 0.5). We present that Ba1x Srx Al2 O4 system exhibits a fluctuating state, in which the M-point soft
mode does not condense but survives and fluctuates down to low temperature, below T 200 K. Although the K-point soft mode disappears below T , the
P 63 22 crystal structure is retained at temperatures down to 15 K. The wave vector of the M-point diffuse scatterings is temperature dependent below T
and loses commensurateness as the temperature decreases. This result indicates that the fluctuation in the wave vector of the M-point mode increases at low
temperatures.
12:03PM F37a.00003 Room temperature electric-field control of magnetism in layered oxides

with cation order , XUEZENG LU, JAMES M. RONDINELLI, Northwestern Univ, MATERIALS THEORY AND DESIGN GROUP TEAM
Searching for materials with room-temperature electric-field control of magnetism has interested researchers for many years with three-dimensional perovskite
BiFeO3-based compounds as the main focus. Here we choose the layered hybrid improper ferroelectric Ruddlesden-Popper oxides as a platform from which
to realize electric field controllable magnetism, leveraging a recently identified strain tunable polar-to-nonpolar (P-NP) transition. We first propose a design
principle for selecting the required A and B cation chemistries that ensure strained A3B2O7 (001) oriented films exhibit the P-NP transitions, which we
substantiate with density functional calculations. We next extend our guideline to B-site ordered A3BB0O7 oxides to expand the number of available compounds
exhibiting P-NP transitions. We then demonstrate electric-field controllable weak ferromagnetism at the boundary of the P-NP transition in magnetic (001)
A3BB0O7 films and propose new compounds for route to room temperature magnetoelectric multiferroics.
12:15PM F37a.00004 Structural evolution in the hybrid improper multiferroic Ca3x Srx Ti2 O7
, F. YE, J. A. FERNANDEZ-BACA, Oak Ridge Nat. Lab, JIEMING SHENG, Renmin Univ. of China, BIN GAO, SANG-WOOK CHEONG, Rutgers Univ.
A novel microscopic mechanism has been proposed to search for ferroelectric material for realistic applications. The instability of the polar phonon mode is
driven by the simultaneous condensation of two nonpolar lattice modes associated with oxygen octahedron rotation and tilt, and is responsible for the polar
symmetry observed in the Ruddlesden-Popper compound. Unlike the well-studied Ca3 Mn2 O7 where a antiferromagnetic order sets in at 120 K and displays
strong interplay between the magnetism and structural distortion, the nonmagnetic Ca3x Srx Ti2 O7 only exhibits a competition between two structural distortion
modes. We used single crystal neutron diffraction to investigate the temperature and doping evolution of the crystal structure in a series of Sr-doped Ca3 Ti2 O7
where the in-plane rotation of TiO6 is gradually suppressed and the out-of-plane tilt persists with increasing Sr concentration for x<1.0. The corresponding
structural temperature from the low-T orthorhombic to the high-T tetragonal phase also increases steadily with Sr doping. Our diffraction study provides
detailed characterization of spontaneous polarization that can be achieved through tilt engineering of the TiO6 environment.
12:27PM F37a.00005 First-principles-based Landau energy functionals for perovskite

ferroelectrics1 , KRISHNA CHAITANYA PITIKE, NEHA GADIGI, JOHN MANGERI, University of Connecticut, Storrs, VALENTINO COOPER, Oak
Ridge National Laboratory, Oak Ridge, SERGE NAKHMANSON, University of Connecticut, Storrs ABO3 perovskite-oxide ferroelectrics are well known for
their useful functional properties. These materials, as well as their solid solutions, exhibit rich phase diagrams that can be exploited, e.g., to obtain large
piezoelectric and dielectric responses. Mesoscale-level investigations of their behavior usually utilize Landau phenomenological theory, where the system energy
functional is represented by a polynomial expansion in powers of polarization and strain that is parameterized from experimental data. In this project, we present
an approach for fitting the Landau functionals for perovskite ferroelectrics directly from first principles simulations with the help of statistical and machine
learning tools. Initial data sets are created by computing the energies for a wide range of possible structural configurations involving polar and elastic distortions
with standard density-functional theory (DFT) codes. A small fraction of this data is then processed by supervised machine learning algorithms to train a
Landau-style polynomial model that can predict the system energies to within 20 meV of the DFT results.
1 KCPand SMN are thankful to the NSF (DMR 1309114) for partial funding. KCP also acknowledges the support from the ASTRO program at ORNL.
VRC was supported by the U.S. DOE, MSED and the Office of Science Early Career Research Program.
12:39PM F37a.00006 Nonlinear optical detection of mixed phases in Ba(Zr,Ti)O3 films1 , YUHANG
REN, DAVID ASCIENZO, Hunter College, CUNY, JUN OUYANG, Shangdong University, HUNTER COLLEGE COLLABORATION, SHANGDONG UNIVER-
SITY COLLABORATION High energy density, nonlinear dielectrics have attracted intensive research interest because of their outstanding energy storage
performances. We report on the detection of phase separated microstructures in Ba(Zr,Ti)O3 (BZT) films by using optical SHG spectroscopy in the reflection
and transmission geometries. The SHG responses clearly show mixed tetragonal (T) and rhombohedral (R) domains at various thicknesses, T-phase and R-phase
dominated respectively. The fraction of the R phase increases with film thickness, while the T phase decreased as reflected by the variations of SHG intensities.
We reveal that the initial mismatch between BZT film and substrate is extremely important to manage the strain field across the BZT film and therefore phases.
The conversion of one phase into another under an external electric field causes extra delay in polarization saturation, contributing to a larger breakdown field
on top of the scaling effect.
1 Research at Hunter was supported by an AFOSR (Grant No. FA9550-14-1-0179)
12:51PM F37a.00007 The radom electric field problem of relaxor ferroelectrics1 , GIAN G. GUZMAN-
VERRI, University of Costa Rica & Argonne Natl Lab, JOSE RAFAEL ARCE-GAMBOA, CHARLIE HULTGREEN-MENA, University of Costa Rica Relaxor
ferroelectrics are remarkable complex oxide materials: they exhibit diffuse phase transitions with a large frequency dependent dielectric constant over a broad
temperature range, non-ergodic behaviour, and huge piezoelectric responses. Their characteristic long-ranged and anisotropic dipolar forces, cubic environment
and random electric field make relaxors unique ferroic systems for studying the effects of compositional disorder in phase transitions. While significant progress
has been made in recent years towards a more complete understanding of the relaxor behaviour, its mechanism has not been fully understood. It has been
pointed out that one of the main challenges is that the problem of random electric fields in cubic systems has not been understood. In this talk, we discuss this
problem within a minimal microscopic model and contrast the predicted static dielectric properties with those observed for typical relaxors such as PMN-PT.
1 Work at Argonne is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under contract no. DE-AC02-06CH11357 and work
at the University of Costa Rica is supported by Vicerrectoria de Investigacion under project no. 816-B5-220.
1:03PM F37a.00008 Diffuse Scattering from PbZr1x Tix O3 1 , MATTHEW KROGSTAD, Northern Illinois Univ,
STEPHAN ROSENKRANZ, RAYMOND OSBORN, Argonne Natl Lab, OMAR CHMAISSEM, Northern Illinois Univ, FENG YE, Oak Ridge Natl Lab, JACOB
RUFF, CHESS, PETER GEHRING, NIST, ZUO-GUANG YE, Simon Fraser Univ, DANIEL PHELAN, Argonne Natl Lab Alloying the ferroelectric PbTiO3
with the anti-ferroelectric PbZrO3 produces PbZr1x Tix O3 , a system featuring a morphotropic phase boundary around x=0.48. Near this phase boundary,
the piezoelectric properties of the system are greatly enhanced. It is thought that this behavior may be related to the addition of some short-range order
phenomena arising from competition between the differing long-range orders of the parent systems. To investigate possible short-range ordering, diffuse
scattering measurements were performed on a single crystal of PbZr0.54 Ti0.46 O3 producing large volumes of reciprocal space intensities from both neutron and
x-ray diffraction. Our experiments evidence significant short-range correlations that provide an interesting contrast to related relaxor and ferroelectric systems.
1 This work was supported by the U.S. DOE, Office of Science, Materials Sciences and Engineering Division and Scientific User Facilities Division.
1:15PM F37a.00009 Lattice rotation vortex observed between polar nanoregions in relaxor-
ferroelectric (1-x)Pb(Zn1/3 Nb2/3 )O3 -xPbTiO3 single crystal1 , YU-TSUN SHAO, JIAN-MIN ZUO, Univ of Illinois - Urbana
Domain walls (DWs) play a critical role in determining the polarization switching behavior in relaxor-based ferroelectric crystals. The domains in relaxor-
ferroelectric crystals consist of polar nanoregions (PNRs) and their interface is poorly understood. Here, we report an energy-filtered (EF-) scanning convergent
beam electron diffraction (SCBED) study for the identification of PNRs and determination of their interface. With the aid of electro dynamical diffraction
simulation, nanometer-sized PNRs having monoclinic Pm (MC ) symmetry in single crystal PZN- 8%PT were identified. Lattice rotation vortices having an
average radius of 7 nm at the 50 DWs were revealed by maps of crystal orientations, domain configurations, symmetry breaking. Such measurements suggest
the merging of 2D and 1D topological defects, with implications for domain-switching mechanisms in relaxor ferroelectric crystals. The interplay between
polarization, charge, and strain degrees of freedom suggests a complex landscape of topological defects in ferroelectrics that may be explored for a new form of
nanoscale ferroelectric devices.
1 Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign
1:27PM F37a.00010 Antiferroelectric nanodomains in morphotropic solid solutions. , VLADIMIR
SOBOLEV, Department of Physics, South Dakota School of Mines & Technology,, VALERIY ISHCHUK, DANIL KUZENKO, Science Technology Center
Reactivelectron of the National Academy of Sciences of Ukraine, 83049 Donetsk, Ukraine It is demonstrated that the decomposition of solid solutions in the
vicinity of the boundaries separating the tetragonal and rhombohedral phases in compounds with compositions from the morphotropic boundary region of the
temperature-composition phase diagram leads to the formation of segregates and to the changes of the solid solutions chemical composition. The appearance
of the antiferroelectric nanodomains is possible as a result of the local decomposition of the solid solution and Zr enrichment of local regions in the vicinity of
interphase boundaries. It is also shown that the proper thermoelectric treatment of samples containing these segregates can give substantially higher values of
piezoelectric parameters in the PZT-based compounds.
1:39PM F37a.00011 Scalable ferroelectric MOS capacitors comprised of single crystalline

SrZrxTi1-xO3 on Ge.1 , REZA MOGHADAM, UT Arlington, Z.-Y. XIAO, Univ Nebraska Lincoln, K. AHMADI-MAJLAN, UT Arlington, E.
GRIMLEY, NC State University, P.V. ONG, Pacific Northwest National Laboratory, J. M. LEBEAU, NC State University, S. A. CHAMBERS, PNNL, X. HONG,
Univ Nebraska Lincoln, P. SUSHKO, PNNL, J. H. NGAI, UT Arlington The epitaxial growth of multifunctional oxides on semiconductors has opened a
pathway to introduce new functionalities to semiconductor device technologies. In particular, ferroelectric materials integrated on semiconductors could lead to
field-effect devices that require very little power to operate, or that possess both logic and memory functionalities. The development of metal-oxide-semiconductor
(MOS) capacitors in which the polarization of a ferroelectric gate is coupled to the surface potential of a semiconducting channel is essential in order to realize
such field-effect devices. Here we demonstrate that scalable, ferroelectric MOS capacitors can be realized using single crystalline SrZrxTi1-xO3 (x= 0.7) that
has been epitaxially grown on Ge. Single crystalline SrZrxTi1-xO3 exhibits characteristics that are ideal for a ferroelectric gate material, namely, a type-I
band offset with respect to Ge, large coercive fields and polarization that can be enhanced with electric field. The latter characteristic stems from the relaxor
nature of SrZrxTi1-xO3. These properties enable MOS capacitors with 5 nm thick SrZrxTi1-xO3 layers to exhibit a nearly 2 V wide hysteretic window in the
capacitance-voltage characteristics. The realization of ferroelectric MOS capacitors with technologically relevant gate thicknesses opens the pathway to practical
field effect devices.
1 NSF DMR 1508530
1:51PM F37a.00012 Modulation of ferroelectricity and resistance switching in SrTiO3 films 1

, FANG YANG, WEIHUA WANG, JIANDONG GUO, Beijing National Laboratory for Condensed Matter Physics & Institute of Physics, Chinese Academy of
Sciences SrTiO3 has remarkable dielectric property; it also exhibits ferroelectricity in thin films with strain or defects. It is expected that modulation of
its ferroelectricity and electricity is potential in oxide electronics. The nonstoichiometry SrTiO3 thin films with different cation concentrations were prepared
on Si (001) substrates. Piezoresponse force microscopy measurements show that those films with Sr deficiency display obvious ferroelectricity. The scanning
transmission electron microscopy results show that there are interstitial Ti atoms in the unit cells. Polar defect pairs can be formed by the interstitial Ti
atoms and Sr vacancies along [100] or [110] direction. Such antisitelike defects observed in SrTiO3 films are considered as the origin of the ferroelectricity. In
this way, the SrTiO3 ferroelectricity can be modulated by control the concentration of the antisitelike defects via changing the cation concentration. Further,
[(SrTiO3 )3 /(LaTiO3 )2 ]3 superlattices have been prepared on 0.67[Pb(Mg1/3 Nb2/3 )O3 ]-0.33[PbTiO3 ] (PMN-PT) substrate. The superlattices show resistance
switching under the ferroelectric polarization of the PMN-PT substrate. The on/off ratio of the interfacial resistance is about 20%25%. This can be applied
in oxide electronics in potential.
1 This work is supported by Chinese MOST (Grant No. 2014CB921001), Chinese NSFC (Grant No. 11404381 & Grant No. 11225422) and the Strategic
Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07030100).
2:03PM F37a.00013 Piezoelectric and Dielectric Properties of PbZr0.2 Ti0.8 O3 /ZnO heterostruc-
tures. , JUAN WANG, PAVEL SAVEL, ALEXEI GRIGORIEV, The University of Tulsa The dielectric and piezoelectric properties of epitaxial ZnO films
and PbZr0.2 Ti0.8 O3 /ZnO heterostructures were studied by electrical measurement and time-resolved x-ray diffraction (TRXRD). ZnO epitaxial thin films were
prepared on n-GaN/Al2 O3 (0001)-oriented substrates by rf magnetron sputtering. A typical diode I-V behavior of pure ZnO films evolved into a ferroelectric
switching hysteresis loop after the deposition of a thin PbZr0.2 Ti0.8 O3 (PZT) layer on top of the epitaxial ZnO film. A hysteresis was also observed in
C-V characteristics of the heterostructure. TRXRD revealed piezoelectric strain in ZnO and PZT layers under an applied electric field. The simultaneous
measurements of internal strains and I-V characteristics of the ferroelectric/semiconductor heterostructure enable direct access to internal electric fields, charge
and polarization dynamics. This information provides unique opportunities to understand and control electronic properties of semiconductors by polarization
coupling with ferroelectric materials.

Session F37b DCMP: Correlations and Topology: Theory and Calculation 384 - Maxim Dzero, Kent
State University
11:15AM F37b.00001 Interaction effects on Mirror symmetry protected topological phases1 ,

ZI YANG MENG, CHUANG CHEN, Institute of Physics, Chinese Academy of Sciences, YUAN-YAO HE, Department of Physics, Renmin University of China,
XIAO YAN XU, CHEN FANG, Institute of Physics, Chinese Academy of Sciences Employing large-scale fermionic quantum Monte Carlo simulations, we
investigate the interaction effects on the mirror symmetry protected topological phases. We design a 2D tight-binding model based on honeycomb lattice, where
each lattice site has two orbitals with opposite parity. Spin-orbital coupling and inter-orbital hopping terms give rise to nonzero integer mirror Chern number of
the noninteracting system. Upon adding electronic interactions, we explore the possibility that the Z-group classification be reduced to a smaller group, i.e., two
topologically inequivalent phases in the noninteracting limit can adiabatically evolve into each other in the presence of interaction without symmetry breaking.
of China under Grant Nos.11421092 and 11574359, and the National Thousand-Young- Talents Program of China.
11:27AM F37b.00002 Electronic interaction effects on the topological phase of the 1D topo-
logical Kondo insulator , JASON PILLAY, IAN MCCULLOCH, The University of Queensland The effects of electronic interactions on the
topological phase of the one-dimensional topological Kondo insulator is numerically investigated using the matrix-product state density-matrix renormalization
group algorithm. We find that the electronic interactions which favors having one electron per site, suppresses electron hopping and thus reduces the effect of
the p-wave Kondo coupling. In the presence of the conventional s-wave Kondo coupling, this leads to a topological phase transition from a topological phase
into a non-topological phase.
11:39AM F37b.00003 Unconventional Surface Criticality Induced by Quantum Phase Transi-
tions from 2D AKLT Phase to Neel Order , FA WANG, LONG ZHANG, Peking Univ Symmetry-protected topological phases
have nontrivial surface states in the presence of certain symmetries, which can either be gapless or be degenerate. In this talk, we will present our studies about
the physical consequence of such gapless surface states at the bulk quantum phase transition (QPT) which spontaneously breaks these symmetries. We realize
the two-dimensional Affleck-Kennedy-Lieb-Tasaki phase on a square lattice and its QPTs to Neel ordered phases by a spin- 21 Heisenberg model on a decorated
square lattice. With large-scale quantum Monte Carlo simulations, we find that even though the bulk QPTs are governed by the conventional Landau phase
transition theory, the gapless surface states induce unconventional universality classes of the surface critical behaviors.
11:51AM F37b.00004 Topological phase transitions with SO(4) symmetry in (2+1)d interact-
ing Dirac fermions1 , XIAO YAN XU, Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of
Sciences, K. S. D. BEACH, Department of Physics and Astronomy, The University of Mississippi, KAI SUN, Department of Physics, University of Michigan, F.
F. ASSAAD, Institut fr Theoretische Physik und Astrophysik, Universitt Wrzburg, ZI YANG MENG, Beijing National Laboratory for Condensed Matter Physics
and Institute of Physics, Chinese Academy of Sciences Interaction-driven topological phase transitions in Dirac semimetals are investigated by means of
large-scale quantum Monte Carlo (QMC) simulations. The interaction among Dirac fermions is introduced by coupling them to Ising spins that realize the
quantum dynamics of the two-dimensional transverse field Ising model. The ground state phase diagram, in which the tuning parameters are the transverse
field and the coupling between fermion and Ising spins, is determined. At weak and intermediate coupling, a second-order Ising quantum phase transition and a
first-order topological phase transition between two topologically distinct Dirac semimetals are observed. Interestingly, at the latter, the Dirac points smear out
to form nodal lines in the Brillouin zone, and collective bosonic fluctuations with SO(4) symmetry are strongly enhanced. At strong coupling, these two phase
boundaries merge into a first-order transition.
1 Weacknowledge the support from the National Natural Science Foundation of China (NSFC Grant Nos. 11421092 and 11574359) and the National
Thousand-Young-Talents Program of China.
12:03PM F37b.00005 Quantum Phase transition from = 1 Fermionic Integer Quantum Hall
phase to = 1/4 Bosonic Fractional Quantum Hall phase through Feshbach Resonance , SHIUAN-FAN
LIOU, KUN YANG, Florida State University and National High Magnetic Field Laboratory, ZI-XIANG HU, Chongqing University, China We investigate the
quantum phase transition with one species of fermions in = 1 fermionic integer quantum Hall phase to = 14 bosonic fractional quantum Hall phase by
introducing a p-wave pairing interaction among fermions through Feshbach resonance. Previous theoretical work studying this phase transition through Chern-
Simons-Landau-Ginzburg theory showed that this phase transition can be of second order in the (2 + 1)D Ising universality class. Through exact diagonalization
method, we demonstrated that it is indeed a second order phase transition.
12:15PM F37b.00006 Quantum Phase Transition from Dirac Semimetal to Quantum Spin-
Hall Insulator , YUAN-YAO HE, Department of Physics, Renmin University of China, XIAO YAN XU, Beijing National Laboratory for Condensed
Matter Physics, and Institute of Physics, Chinese Academy of Sciences, KAI SUN, Department of Physics, University of Michigan, Ann Arbor, FAHKER
ASSAAD, Institut fuer Theoretische Physik und Astrophysik,Universitat Wuerzburg, 97074 Wuerzburg, Germany, ZI YANG MENG, Beijing National Laboratory
for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, ZHONG-YI LU, Department of Physics, Renmin University of China
Employing determinantal quantum Monte Carlo simulations, we design and investigate a lattice model of fermions coupled with Ising fields. By turning the
strength of a transverse field, the Ising spins experience a quantum phase transition from a paramagnetic phase to a ferromagnetic phase, which furthermore
triggers a topological phase transition between a Dirac semimetal state and a quantum spin-Hall insulating state for the fermionic degrees of freedom. The nature
of such an interaction-driven topological phase transition and the associated quantum critical region are fully revealed by the unbiased numerical approach.
12:27PM F37b.00007 Topological Phase Transitions in Dirac semi-metals of distorted spinels

, SANGEUN HAN, GIL YOUNG CHO, EUN-GOOK MOON, KAIST We study quantum criticality where a Dirac point breaks into two Weyl points in the
presence of instantaneous Coulomb interaction because of breaking time-reversal symmetry. We perform the renormalization group analysis for the low-energy
effective theory where the interplay between the Dirac fermion, the order parameter, and Coulomb interaction gives rise an intricate universal dynamics. We find
that the ratio of the velocities of the order parameter and Dirac fermion is a universal non-trivial value at the quantum critical point, and the dynamics of the
system becomes exceedingly anisotropic as we approach the quantum critical point despite of Coulomb interaction which generically tends to make the system
isotropic. We apply our theory to the distorted spinels and the diamond lattice, which support Dirac fermions at the high-symmetry points in Brillouin zone.
12:39PM F37b.00008 Quantum phase transitions between a class of symmetry protected topo-
logical states , LOKMAN TSUI, Department of Physics, University of California, Berkeley, HONG-CHEN JIANG, Stanford Institute for Materials and
Energy Sciences; SLAC National Accelerator Laboratory,, YUAN-MING LU, Department of Physics, The Ohio State University, DUNG-HAI LEE, Department
of Physics, University of California, Berkeley; Materials Science Division, Lawrence Berkeley National Laboratories, The subject of this paper is the phase
transition between symmetry protected topological states (SPTs). We consider spatial dimension d and symmetry group G so that the cohomology group,
H d+1 (G, U (1)), contains at least one Z2n or Z factor. We show that the phase transition between the trivial SPT and the root states that generate the Z2n or
Z groups can be induced on the boundary of a d+1 dimensional G Z2T -symmetric SPT by a Z2T symmetry breaking field. Moreover we show these boundary
phase transitions can be transplanted to d dimensions and realized in lattice models as a function of a tuning parameter. The price one pays is for the critical
value of the tuning parameter there is an extra non-local (duality-like) symmetry. In the case where the phase transition is continuous, our theory predicts the
presence of unusual (sometimes fractionalized) excitations corresponding to delocalized boundary excitations of the non-trivial SPT on one side of the transition.
This theory also predicts other phase transition scenarios including first order transition and transition via an intermediate symmetry breaking phase.
12:51PM F37b.00009 Anomaly indicators for time-reversal symmetric topological orders , CHEN-
JIE WANG, Perimeter Institute for Theoretical Physics, MICHAEL LEVIN, University of Chicago Some time-reversal symmetric topological orders are
anomalous in that they cannot be realized in strictly two-dimensions without breaking time reversal symmetry; instead, they can only be realized on the surface
of certain three-dimensional systems. We propose two quantities, which we call anomaly indicators, that can detect if a time-reversal symmetric topological
order is anomalous in this sense. Both anomaly indicators are expressed in terms of the quantum dimensions, topological spins, and time-reversal properties of
the anyons in the given topological order. The first indicator, 2 , applies to bosonic systems while the second indicator, f , applies to fermionic systems in the
DIII class. We conjecture that 2 , together with a previously known indicator 1 , can detect the two known Z2 anomalies in the bosonic case, while f can
detect the Z16 anomaly in the fermionic case.
1:03PM F37b.00010 Gauging spatial symmetries and the classification of topological crystalline
phases , DOMINIC ELSE, Department of Physics, University of California, Santa Barbara , RYAN THORNGREN, Department of Mathematics, University
of California, Berkeley A topological crystalline phase of matter is a topological phase protected by space-group symmetries. The prototypical examples are
the so-called topological crystalline insulators. For strongly interacting topological crystalline phases, there is as yet no systematic theory. This is in contrast
to the case of internal symmetries, where coupling to a background gauge field allows one to derive a systematic classification. In this work, we elucidate
what it means to gauge a spatial symmetry, allowing us to give a systematic classification of topological crystalline phases. Our work applies to a subset of
topological crystalline phases which we call topological crystalline liquids; we conjecture that this subset includes nearly all topological crystalline phases, with
the exception of states with exotic fracton excitations such as the Haah code. As an example, we classify bosonic topological crystalline liquids for all 230
space groups.
1:15PM F37b.00011 The Tenfold Way: Fermionic Systems with N -body interactions1 , VIJAY B.
SHENOY, ADHIP AGARWALA, ARIJIT HALDAR, Indian Institute of Science We provide a systematic treatment of the tenfold way of classifying fermionic
systems that naturally allows for the study of those with arbitrary N -body interactions. We identify four types of symmetries that such systems can possess,
which consist of one ordinary type (usual unitary symmetries), and three non-ordinary symmetries (such as time reversal, charge conjugation and sublattice).
Focusing on systems that possess no non-trivial ordinary symmetries, we demonstrate that the non-ordinary symmetries are strongly constrained. This approach
not only leads very naturally to the tenfold classes, but also obtains the canonical representations of these symmetries in each of the ten classes. We also provide
a group cohomological perspective of our results in terms of projective representations. We then use the canonical representations of the symmetries to obtain
the structure of Hamiltonians with arbitrary N -body interactions in each of the ten classes. We show that the space of N -body Hamiltonians has an affine
subspace (of a vector space) structure in classes which have either or both charge conjugation and sublattice symmetries. Our results can help address open
questions on the topological classification of interacting fermionic systems.
1 Supported by DST/CSIR, India
1:27PM F37b.00012 Minimalist approach to the classification of symmetry protected topo-

logical phases , ZHAOXI XIONG, Harvard University A number of proposals with differing predictions (e.g. group cohomology, cobordisms, group
supercohomology, spin cobordisms, etc.) have been made for the classification of symmetry protected topological (SPT) phases. Here we treat various proposals
on equal footing and present rigorous, general results that are independent of which proposal is correct. We do so by formulating a minimalist Generalized
Cohomology Hypothesis, which is satisfied by existing proposals and captures essential aspects of SPT classification. From this Hypothesis alone, formulas
relating classifications in different dimensions and/or protected by different symmetry groups are derived. Our formalism is expected to work for fermionic as
well as bosonic phases, Floquet as well as stationary phases, and spatial as well as on-site symmetries.
1:39PM F37b.00013 Majorana-time-reversal symmetries: a fundamental principle for sign-

problem-free quantum Monte Carlo , ZI-XIANG LI, YI-FAN JIANG, HONG YAO, Institute for Advanced Study, Tsinghua University
A fundamental open issue in physics is whether and how the fermion-sign-problem in quantum Monte Carlo (QMC) can be avoided generically. Here,
we show that Majorana-time-reversal (MTR) symmetries can provide a unifying principle to avoid the fermion-sign-problem in interacting fermionic models.
By systematically classifying Majorana-bilinear operators according to the anti-commuting MTR symmetries they respect, we rigorously proved that there are
two and only two fundamental symmetry classes which are sign-problem-free and which we call Majorana-class and Kramers-class, respectively. Novel
sign-problem-free models in the Majorana-class include interacting topological superconductors and interacting models of charge-4e superconductors. We believe
that our MTR unifying principle could shed new light on sign-problem-free QMC simulation on strongly-correlated systems and interacting topological matters.
Ref: Zi-Xiang Li, Yi-Fan Jiang, Hong Yao,arXiv:1601.05780 (accepted by Phys. Rev. Lett.)
1:51PM F37b.00014 Quantum critical point preempted by nematicity , SHI-XIN ZHANG, SHAO-KAI JIAN,
HONG YAO, Institute for Advanced Study, Tsinghua University We explore the nature of the topological phase transitions from double-Weyl semimetals
to trivial insulators or 3D Chern insulators, describing the annihilation of two double-Weyl nodes with opposite chiralities. With only short-range interactions,
the transition can be a continuous one of Lifshitz type, as expected. However, from renormalization group analysis, we find that this quantum critical point is
unstable against (even infinitesimal) long-range Coulomb interactions by emerging intermediate phases with nematic ordering. In other words, with finite (even
infinitesimal) long-range Coulomb interactions, the topological quantum critical points are preempted by nematic phases.
2:03PM F37b.00015 Scaling behavior of many-body ground-state overlaps beyond the Ander-
son orthogonality catastrophe , JIAHUA GU, KAI SUN, University of Michigan, Ann Arbor In the thermodynamic limit, a many-body
ground state has zero overlap with its slightly perturbed state, known as the Anderson orthogonality catastrophe. The amplitude of the overlap for two generic
ground states typically exhibits exponential or power-law decay as the system size increases to infinity. In this talk, we show (with examples) that for two
topologically different many-body states, there exists a sub-leading term beyond this scaling behavior. Such a sub-leading scaling behavior could be utilized to
distinguish topologically different states or serve as a signature for topological phase transitions.

Session F38 GERA: Energy Storage: Ionic Conductors, Electrolyte, Electrolyte Interfaces 385 -
Michelle Johannes, NRL
11:15AM F38.00001 Cluster-inspired Superionic Conductors , HONG FANG, PURU JENA, Virginia Commonwealth
University Superionic conductors with desirable properties hold the key to the development of next generation of rechargeable metal-ion batteries. In this
study, we report a new family of superionic conductors composed by clusters based on the antiperovskite fast-ion conductors. The new lightweight conductor
shows larger electrochemical stability window and favorable thermal and mechanical properties, while maintain a high Li+ -ionconductivity at room temperature
and a low activation energy. We reveal the conduction mechanism of the material by identifying the relation between the orientational symmetry of the cluster
rotors and the potential surface felt by the lithium ion. We also find that the mixed phase of the new conductors show further enhanced conductivity.
11:27AM F38.00002 Rb2 Ti2 O5 a new superionic conductor , REMI FEDERICCI, BRIGITTE LERIDON, STEPHANE
HOLE, LPEM - ESPCI, BENOIT BAPTISTE, benoit.baptiste@impmc.jussieu.fr, FLORIN POPA, LUC BROHAN, IMN Rb2 Ti2 O5 is a layered material that
crystallizes in the space group C2/m and whose titanium atoms present the exceptional 5-coordinence. We will demonstrate remarkable highly non linear
transport properties in this compound together with colossal relative dielectric constant values (108 ) and huge polarizations (0.1 C.cm2 ) between 200K and
330K. We will show that the mechanism at play in this material can not be conventional ferroelectricity caused by a structural phase transition. We will show
instead that the electrical transport properties of Rb2 Ti2 O5 can be explained by electromigration of some ionic species within the material creating charge
accumulation at the edges of the material. This solid electrolyte is therefore an interesting candidate for supercapacitors.
11:39AM F38.00003 Polaronic and ionic conduction in NaMnO2 : influence of native point
defects , ZHEN ZHU, HARTWIN PEELAERS, CHRIS G. VAN DE WALLE, Materials Department, University of California, Santa Barbara Layered
NaMnO2 has promising applications as a cathode material for sodium ion batteries. We will discuss strategies to improve the electrical performance of NaMnO2 ,
including how to optimize the conditions of synthesis and how impurity doping affects the performance. Using hybrid density functional theory, we explored the
structural, electronic, and defect properties of bulk NaMnO2 . It is antiferromagnetic in the ground state with a band gap of 3.75 eV. Small hole and electron
polarons can form in the bulk either through self-trapping or adjacent to point defects. We find that both Na and Mn vacancies are shallow acceptors with the
induced holes trapped as small polarons, while O vacancies are deep defect centers. Cation antisites, especially MnNa , are found to have low formation energies.
As a result, we expect that MnNa exists in as-grown NaMnO2 in moderate concentrations, rather than forming only at a later stage of the charging process, at
which point it causes undesirable structural phase transitions. Both electronic conduction, via polaron hopping, and ionic conduction, through VNa migration,
are significantly affected by the presence of point defects. This work was supported by DOE.
11:51AM F38.00004 Composite Polymer-Garnet Solid State Electrolytes , ANDRES VILLA, MUHAMMED
R. ODUNCU, GREGORY D. SCOFIELD, ERNESTO E. MARINERO, School of Materials Engineering, Purdue University, USA, SCOTT FORBEY, Battery
Innovation Center, Newberry, Indiana, USA Solid-state electrolytes provide a potential solution to the safety and reliability issues of Li-ion batteries. We
have synthesized cubic-phase Li7-xLa3Zr2-xBixO12 compounds utilizing inexpensive, scalable Sol-gel synthesis and obtained ionic conductivities 1.2 x 10-4
S/cm at RT in not-fully densified pellets. In this work we report on the fabrication of composite polymer-garnet ceramic particle electrolytes to produce flexible
membranes that can be integrated with standard battery electrodes without the need for a separator. As a first step we incorporated the ceramic particles into
polyethylene oxide polymers (PEO) to form flexible membranes. Early results are encouraging yielding ionic conductivity values 1.0 x 10-5 S/cm at RT. To
increment the conductivity in the membranes, we are optimizing amongst other: the ceramic particle size distribution and weight load, the polymer molecular
weight and chemical composition and the solvated Li-salt composition and content. Unhindered ion transport across interfaces between the composites and the
battery electrode materials is paramount for battery performance. To this end, we are investigating the effect of interface morphology, its atomic composition
and exploring novel electrode structures that facilitate ionic transport.
12:03PM F38.00005 Transition metal impurities in the solid electrolyte LLZO (Li7 La3 Zr2 O12 ):
Transport rates and their impact on Li-ion mobility1 , SHENG YANG, DONALD SIEGEL, Univ of Michigan - Ann Arbor
LLZO has many properties of an ideal solid electrolyte in lithium-ion batteries since it could enable the use of high voltage electrodes and hence enhance the
energy density of lithium ion batteries. With supervalent cation doping such as Al3+ , Ga3+ on the Li-site, the room temperature ionic conductivity of the cubic
LLZO can accomplish high ionic conductivity up to 1mS/cm. However, some experiments suggest that mutual diffusion layers were formed between LLZO and
cathode where transition metal (TM) diffused into LLZO, which could possibly lead to large interfacial resistance. In this study, we quantified the performance
of LLZO after doping with cobalt, manganese, iron and nickel. In particular, we used molecular dynamics simulations with empirical Morse-type potentials to
investigate the TM transport rates and their impact on Li-ion mobility. Our work indicates that TM impurities diffuse slower than Li-ion and they will result in
a decrease in the Li-ion mobility by blocking Li-ion pathways. Our work shines light on the origin of interfacial resistance between LLZO and different cathodes.
1 This
work was supported by U.S. Department Energys U.S.- China Clean Energy Research CenterClean Vehicles Consortium (CERCCVC), Grant No.
DE-PI0000012.
12:15PM F38.00006 Bismuth Aliovalent Substitution in LiLaZrO Garnets , DEREK K SCHWANZ, School
of Materials Engineering, Purdue University, USA., ERNESTO E. MARINERO, Schools of Materials and Electrical and Computer Engineering, Purdue University,
USA. We report on the synthesis of cubic-phase solid-state electrolytes based on Li7La3Zr2O12 (LLZO). Ionic conductivities up to 1.2 x 10-4 S/cm are
readily achieved. Moreover, these results are accomplished at unprecedented low synthesis temperatures. Bismuth aliovalent substitution into LLZO utilizing
the Pechini method processing is successfully employed to synthesize Li7-xLa3Zr2-xBixO12 compounds. Cubic phase Li6La3ZrBiO12 powders are generated in
the temperature range from 650 C to 900 C in air. In contrast, in the absence of Bi and under identical synthesis conditions, the cubic garnet phase is not
formed below 700 C, in addition, at 900 C the un-doped compounds are observed to transform to the tetragonal phase. The critical role of Bi in lowering the
formation temperature of the garnet cubic phase and the improvements in ionic conductivity are elucidated in this work through microstructural and impedance
measurements, correlating stoichiometry variations to both improved intergranular degree of sintering and ionic conductivity. We ascribe the effect of Bi doping
in achieving these remarkable improvements to significant enhancements in grain growth and densification. In addition Bi optimizes the Li+ occupancy resulting
in increased ionic conductivity.
12:27PM F38.00007 Understanding ionic conductivity trends in polyborane solid electrolytes

from ab initio molecular dynamics1 , JOEL VARLEY, KYOUNG KWEON, LLNL, PRATEEK MEHTA, University of Notre Dame, PATRICK
SHEA, TAE WOOK HEO, LLNL, VITALIE STAVILA, Sandia National Laboratories, TERRENCE UDOVIC, National Institute of Standards and Technology,

BRANDON WOOD, LLNL Polyborane salts based on B12 H2 2
12 , B10 H10 , and their carboborane counterparts CB11 H12 and CB9 H10 demonstrate extraordinary
Li and Na superionic conductivity that make them attractive as electrolytes in all-solid-state batteries. Their rich chemical and structural diversity creates a
versatile design space that could be used to optimize materials with even higher conductivity at lower temperatures; however, many mechanistic details remain
enigmatic, including reasons why certain modifications lead to improved performance. Here, we use extensive ab initio molecular dynamics simulations to broadly
explore the dependence of ionic conductivity on cation/anion pair combinations for Li and Na polyborane salts. Further simulations based on Li2 B12 H12 as a
model system are used to probe the additional influence of local perturbations, including modifications to chemistry, stoichiometry, and composition. Carbon
doping, anion alloying, and cation off-stoichiometry are found to be favorable because they introduce intrinsic disorder, which facilitates local deviations from
the expected cation population. Anion reorientations are also discovered to be critical for conduction, with benefits associated with lattice expansion traceable
to the facilitation of anion rotation at larger volumes.
1 This
work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-
07NA27344.
12:39PM F38.00008 Computational study of Li2 OHCl as a possible solid state battery material 1
, JASON HOWARD, N. A. W. HOLZWARTH, Wake Forest University Preparations of Li2 OHCl have recently been experimentally studied2,3 as solid state
Li ion electrolytes. A disordered cubic phase is known4 to be stable at temperatures T > 35o C. Following previous ideas,3 first principles supercells are
constructed with up to 320 atoms to model the cubic phase. First principles molecular dynamics simulations of the cubic phase show Li ion diffusion occuring
on the t = 1012 s time scale, at temperatures as low as T = 400 K. The structure of the lower temperature phase (T < 35o C) is not known in detail4 . A
reasonable model of this structure is developed by using the tetragonal ideal structure found by first principles simulations and a model Hamiltonian to account
for alternative orientations of the OH groups.
2 Hood et al. JACS 138, 1768-1771 (2016). 3 Li et al. Angew. Chem. Int. Ed. 55, 9965-9968 (2016). 4 Schwering et al. CHEMPHYCHEM 4,
343-348 (2003).
1 Supported by NSF grant DMR-1507942. Thanks to Zachary D. Hood of GaTech and ORNL for introducing these materials to us.
12:51PM F38.00009 Diffusion of lithium ions in amorphous and crystalline PEO3 :LiCF3 SO3
polymer electrolytes: ab initio calculations and simulations1 , SHA XUE, YINGDI LIU, YAPING LI, DALE TEETERS,
DANIEL CRUNKLETON, SANWU WANG, The University of Tulsa The PEO3 :LiCF3 SO3 polymer electrolyte has attracted significant research due to its
high conductivity and enhanced stability in lithium polymer batteries. Most experimental studies have shown that amorphous PEO lithium salt electrolytes
have higher conductivity than the crystalline ones. Other studies, however, have shown that crystalline phase can conduct ions. In this work, we use ab initio
molecular dynamics simulations to obtain the amorphous structure of PEO3 :LiCF3 SO3 . The diffusion pathways and activation energies of lithium ions in both
crystalline and amorphous PEO3 :LiCF3 SO3 are determined with first-principles density functional theory. In crystalline PEO3 :LiCF3 SO3 , the activation energy
for the low-barrier diffusion pathway is approximately 1.0 eV. In the amorphous phase, the value is 0.6 eV. This result would support the experimental observation
that amorphous PEO3 :LiCF3 SO3 has higher ionic conductivity than the crystalline phase.
1 Thiswork was supported by NASA Grant No. NNX13AN01A and by Tulsa Institute of Alternative Energy and Tulsa Institute of Nanotechnology.
This research used resources of XSEDE, NERSC, and the Tandy Supercomputing Center.
1:03PM F38.00010 Li14 (PON3 )2 O: Computational study of a possible new electrolyte for Li
ion batteries1 , AHMAD AL-QAWASMEH, N. A. W. HOLZWARTH, Wake Forest Univ Recently, Li14 (PON3 )2 O, containing Li6 PON3 and Li2 O
groups within a trigonal crystal structure (space group P 3 (#147)) has been synthesized by Baumann and Schnick.2 We report the results of a first principles
computational study of this material in comparison with other crystalline electrolytes having LiPON composition and iosolated tetrahedral oxonitridophosphate
ions such as Li3 PO4 and Li7 PN4 . The structure of Li14 (PON3 )2 O is characterized by a relatively large Li ion density (0.07 Li/A3 ) which is between that of
Li3 PO4 (0.04 Li/A3 ) and Li2 O (0.09 Li/A3 ). Using a nudged elastic band approach, we find Li ion migration barriers in Li14 (PON3 )2 O to be comparable or
lower than those of Li3 PO4 and Li7 PN4 . The most efficient migration appears to occur via a vacancy mechanism with net motion within planes perpendicular
to the c-axis in the vicinity of the O sites. Models of interfaces of Li14 (PON3 )2 O with Li metal were also studied.
1 Supported by NSF grant DMR-1507942 and WFUs DEAC cluster.

2 Baumann and Schnick, Eur. J. Inorg. Chem. 2015, 617-621 (2015)
1:15PM F38.00011 Computational study of ideal electrolyte/anode interfaces for Na3 SbS4 /Na 1
, LARRY E. RUSH JR., N. A. W. HOLZWARTH, Wake Forest University As part of an effort to develop energy storage technology based on all-solid-state
Na-ion batteries, recent papers in the literature2 demonstrate the electrochemical stability of the solid electrolyte Na3 SbS4 interfaced with a metallic Na anode.
The integrity of this electrolyte/anode interface, which is essential to the success of these battery components, is attributed to the formation of a stable
solid electrolyte interphase (SSEI). We report the results of a computational study of this system, using first principles methods to model ideal interfaces of
Na3 SbS4 with Na metal. The ideal interfaces were constructed from (110), (100), and (001) surfaces of tetragonal crystals of Na3 SbS4 and Na metal in various
configurations. The results show several likely components of the SSEI including a few broken SbS bonds and Na2 S groups stabilized at the outer layer of the
interface.
1 Supported by NSF grant DMR-1507942; thanks to Zachary D. Hood from GaTech and ORNL for introducing us to this system.
2 Wang et al., Angew. Chem. Int. Ed. 55, 85518555 (2016), Zhang et al., Adv. Sci. 2016, 1600089 (2016)
1:27PM F38.00012 Effect of Aprotic Solvents on the Dynamics of a Room Temperature Ionic
Liquid , NARESH OSTI, Oak Ridge National Laboratory, TN, USA, KATHERINE VAN AKEN, Drexel University, PA, USA, MATTHEW THOMPSON,
FELIX TIET, Vanderbilt University,TN, USA, DE-EN JIANG, University of California, Riverside, CA, USA, PETER CUMMINGS, Vanderbilt University,TN,
USA, YURY GOGOTSI, Drexel University, PA, USA, EUGENE MAMONTOV, Oak Ridge National Laboratory, TN, USA Room temperature ionic liquids
(RTILs) have attracted much attention as electrolytes in energy storage devices because of their peculiar physical and chemical characteristics. However, their
remarkably high viscosity, which results in low conductivity and diffusivity, may adversely affect the charging and discharging rates. Despite changing molecular
configurations, use of aprotic solvent allows to enhance the transport properties of ionic liquids by disrupting the cation-anion interactions. We explore the
impact of dipole moment of aprotic solvents on the cation-anion interaction and transport in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide,
[BMIM+][Tf2N-], RTIL using molecular dynamics (MD) simulations and quasi-elastic neutrons scattering (QENS) measurements. We observed an increase in
cation diffusivity with the increasing dipole moment of the solvent. This effect is due to a decrease in the solvation free energy induced by the increasing solvent
polarity. A clear nano-phase separation into ionic liquid-rich and ionic liquid-poor phases as observed by QENS will be also discussed.
1:39PM F38.00013 DFT-MD study of highly concentrated Li-salt electrolytes for Lithium-ion
batteries , KEITARO SODEYAMA, National Institute for Materials Science (NIMS)/JST-PRESTO, YOSHITAKA TATEYAMA, National Institute for
Materials Science (NIMS) Li-salt concentration has been recently proposed as an important control parameter of reduction stability of electrolytes and high
ion conductivity in Lithium-ion batteries. For example, highly concentrated (HC) Li-FSA salt in acetonitrile (AN) shows strong electrochemical stability against
the reductive decomposition, though in low concentration (LC) solution AN is easily reduced and decomposed. In this study, we investigated the mechanism of
the improvement of the reduction stability and Li-ion diffusion mechanism depending on the salt concentration by using DFT-MD simulations. We also calculated
the diffusion coefficients of the Li-ions, anions, and solvents in the LC and HC electrolytes to elucidate how Li-ion diffusion was affected by concentration. For
the reduction stability, we found that TFSA anion sacrificially accepts reductive electron and decomposed in the HC systems, because specific chained network
structure is formed and the electron affinity of the anion shifts lower. For the diffusion mechanism, we analyzed the motions of individual Li ions in HC system,
and found Li-ion hopping between the oxygen atoms of the anions. We concluded that change of the diffusion mechanism can be an origin of the high Li-ion
conductivity in the HC electrolytes.
1:51PM F38.00014 Atomistic Structure and Dynamics of the Solvation Shell Formed by Or-
ganic Carbonates around Lithium Ions via Infrared Spectroscopies , DANIEL KURODA, KRISTEN FUFLER,
Louisiana State University Lithium-ion batteries have become ubiquitous to the portable energy storage industry, but efficiency issues still remain. Currently,
most technological and scientific efforts are focused on the electrodes with little attention on the electrolyte. For example, simple fundamental questions
about the lithium ion solvation shell composition in commercially used electrolytes have not been answered. Using a combination of linear and non-linear IR
spectroscopies and theoretical calculations, we have carried out a thorough investigation of the solvation structure and dynamics of the lithium ion in various
linear and cyclic carbonates at common battery electrolyte concentrations. Our studies show that carbonates coordinate the lithium ion tetrahedrally. They
also reveal that linear and cyclic carbonates have contrasting dynamics in which cyclic carbonates present the most ordered structure. Finally, our experiments
demonstrate that simple structural modifications in the linear carbonates impact significantly the microscopic interactions of the system. The stark differences
in the solvation structure and dynamics among different carbonates reveal previously unknown details about the molecular level picture of these systems.
2:03PM F38.00015 First-Principles Molecular Dynamics Study on the Electric-double layer
Capacitance of Water-MXene interfaces , YASUNOBU ANDO, MINORU OTANI, CD-FMat, AIST MXenes are a new, large family
of layered materials synthesized from MAX phases by simple chemical treatments. Due to their enormous variations, MXenes have attracted great attention
as promising candidates as anode materials for next-generation secondary batteries. Unfortunately, the specific capacitance of MXenes supercapacitors is lower
than that of active-carbon ones. Theoretical investigation of the electric-double layer (EDL) at electrode interfaces is necessary to improve their capacitance.
First-principles molecular dynamics (FPMD) simulation based on the density functional theory (DFT) is performed to estimate the EDL capacitance from a
potential profile V(z) and a charge distribution q(z) induced by the ions at water-Ti2 CTx (T=O, F) interfaces. Potential profiles V(z) of both Ti2 CO2 and
Ti2 CF2 decrease about 1.0 eV steeply in a region of only 3 A from a Ti layer, which is the same profile at the platinum interfaces. On the other hand, induced
charge distribution q(z) depends on the species of surface termination. Induced electrons are introduced at Ti layers in the case of O surface termination.
However, Ti2 CF2 is not capable to store electrons at Ti layers because it is mono-valence anions. It indicates that effective surface-position of MXenes depends
on the surface terminations. Our results are revealed that small induced charge leads the low EDL capacitance at MXene interfaces. This is because interface
polarization due to strong interaction between water and Ti2 CTx induces net charge. The surface net charge hinders the introduction of ion-induced charges.

Session F39 DCMP: Superconductivity: Vortices and Pinning 386 - Tom Lemberger, Ohio State University
11:15AM F39.00001 Vortex in the maze , VADIM B. GESHKENBEIN, ETH Zurich, ROLAND WILLA, ETH Zurich, Argonne
National Laboratory, GIANNI BLATTER, ETH Zurich Recent advances in vortex imaging allow for tracing the position of individual vortices with high
resolution. By pushing an isolated vortex with a transport current and measuring the linear ac response of the vortex, its trajectory and the associated pinning
energy has been found in selected regions of the pinning landscape [1]. Analyzing the full two-dimensional problem, we show that the broken spring effect
reported in [1] finds a natural explanation in terms of a vortex escape in the direction transverse to the applied force. Extending the analysis to include
high-frequency response data, we show that the pinning potential can be systematically reconstructed. We introduce the Hessian, the determinant of second
derivatives, as a new quantity characterizing a two-dimensional pinning landscape. The regions where vortices can assume an equilibrium position under the
action of a homogeneous external force, and hence be observed in vortex imaging, involve positive Hessian. We calculate the area of such stable regions for
different types of disorder potentials, that provides information on what part of the landscape can be mapped. [1] L. Embon et al., Sci. Rep. 5, 7598 (2015).
11:27AM F39.00002 Model of vortex dynamics in superconducting films in two-coil measure-

ments of the coherence length1 , THOMAS LEMBERGER, Ohio State Univ - Columbus, YEN LEE LOH, Univ. of North Dakota In
two-coil measurements on superconducting films, a magnetic field from a small coil is applied to the center of the film. When the amplitude of the ac field
is increased, the film undergoes a transition from the Meissner state to a state with vortices and antivortices. Ultimately, the vortex density matches the
applied magnetic field and field screening is negligible. Experimentally, the field at the transition is related to the superconducting coherence length, although
a full theory of the relationship is lacking. We show that the mutual inductance between drive and pickup coils, on opposite sides of the film, as a function of
ac field amplitude is well-described by a phenomenological model in which vortices and antivortices appear together in the film at the radius where the induced
supercurrent is strongest, and then they move through a landscape of moderately strong vortex pinning sites.
1 Work at OSU supported by DOE-Basic Energy Sciences through Grant No. FG02-08ER46533.
11:39AM F39.00003 Enhancing Pinning For Vortices in Hyperuniform Substrates and Emer-
gent Hyperuniform Vortex States , MINH QUAN LE THIEN, DANIELLE MCDERMOTT, Department of Physics, Wabash College,
CYNTHIA J. OLSON REICHHARDT, CHARLES REICHHARDT, Los Alamos National Laboratory Disordered hyperuniformity is a state which simultane-
ously has isotropic liquid like properties and crystalline like properties such as little variation in the density fluctuations over long distances. An open question is
what possible applications could utilize properties of hyperuniformity. One of the major issues for applications of type-II superconductors is how to achieve high
critical currents by preventing vortex depinning, so there is great interest in understanding which pinning site geometries will lead to the optimal vortex pinning.
Using large scale computational simulations, we show that vortices in a type-II superconductor with a hyperuniform pinning arrangement exhibit enhanced
pinning compared to an equal number of randomly placed pinning sites, and that the enhancement is robust over a wide range of parameters. The stronger
pinning arises in the hyperuniform arrays due to the suppression of pinning density fluctuations, permitting higher pin occupancy and the reduction of weak links
that lead to easy flow channeling. We also show that in general, in amorphous vortex states in the presence of either random or hyperuniform pinning arrays,
the vortices themselves exhibit disordered hyperuniformity due to the repulsive nature of the vortex-vortex interactions.
11:51AM F39.00004 Effect of hexagonal patterned arrays and defect geometry on the critical
current of superconducting films , IVAN SADOVSKYY, YONGLEI WANG, ZHILI XIAO, WAI-KWONG KWOK, ANDREAS GLATZ,
Argonne National Laboratory Understanding the effect of pinning on the vortex dynamics in superconductors is a key factor towards controlling critical
current values. Large-scale simulations of vortex dynamics can provide a rational approach to achieve this goal. Here, we use the time-dependent Ginzburg-
Landau equations to study thin superconducting films with artificially created pinning centers arranged periodically in hexagonal lattices. We calculate the
critical current density for various geometries of the pinning centers varying their size, strength, and density. Furthermore, we shed light upon the influence
of pattern distortion on the magnetic field dependent critical current. We compare our result directly with available experimental measurements on patterned
molybdenum-germanium films, obtaining good agreement. Our results give important systematic insights into the mechanisms of pinning in these artificial
pinning landscapes and open a path for tailoring superconducting films with desired critical current behavior.
12:03PM F39.00005 A Dichotomy in the Metastable-to-Ground State Vortex Lattice Transi-

tion in MgB2 1 , M.R. ESKILDSEN, E.R. DE WAARD, A. LEISHMAN, University of Notre Dame, J. ARCHER, University of Dallas, C.D. DEWHURST,
Institut Laue-Langevin, France, L. DEBEER-SCHMITT, Oak Ridge National Laboratory, J. KARPINSKI, EPFL, Switzerland, N.D. ZHIGADLO, ETH, Switzer-
land The vortex lattice (VL) in the type-II superconductor MgB2 can serve as a model for out-of-equilibrium systems. Previous small-angle neutron scattering
(SANS) studies of the VL in this material have revealed an unprecedented degree of metastability that is demonstrably not due to vortex pinning, [C. Rastovski
et al., Phys. Rev. Lett. 111, 107002 (2013)]. We used a stop-motion SANS technique to image the VL between successive applications of a controlled number
of AC magnetic field cycles. This allows us to study in detail how the metastable VL is driven back to the ground state. Our results show a dichotomy in the
behavior for metastable configurations induced by crossing the equilibrium, second order phase transition in different directions. For a metastable state induced
by super heating, the VL returns to the ground state through a continuous domain rotation. In contrast, in the super cooled case, VL ground state domains
nucleate and grow at their final orientation.
1 This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award DE-FG02-10ER46783.
12:15PM F39.00006 High Field Structural Transition of Vortex Lattice Observed in Single
Crystals of HgBa2 CuO4+ 1 , JEONGSEOP A. LEE, INGRID STOLT, YIZHOU XIN, W. P. HALPERIN, Northwestern University, A. P. REYES,
National High Magnetic Field Laboratory, M. K. CHAN, Los Alamos National Laboratory Vortex dynamics in HgBa2 CuO4+ changes at a temperature
Tv (H) corresponding to the formation of a vortex lattice (VL) in a field H. Above this onset temperature, the spatial fluctuations of local magnetic fields due
to vortex supercurrents are motionally averaged to zero. Below Tv the local field distribution is quasi-static. This change in the vortex timescale is marked by a
small enhancement in the transverse relaxation rate and appearance of a characteristic NMR spectral lineshape due to the presence of VL. The Tv was measured
using relaxation measurements for three samples, two underdoped with Tc = 87 and 79 K and one overdoped with Tc = 78 K. We present our results from 17 O
NMR at the apical oxygen site as a function of external magnetic field up to 30 T. The vortex lineshape contribution can be separated from inhomogeneous
broadening by deconvolution with the normal state spectra. We fit the spectra below Tv (H) to the field distribution of an idealized VL from Ginzburg-Landau
theory to determine the VL symmetry, penetration depth, and coherence length and find evidence of a VL structural transition in high magnetic field.
1 DOE BES Division of Materials Sciences and Engineering, DE-FG02-05ER46248 (Northwestern University); DOE BES grant LANLF100 (MKC); and
support from the NHMFL, supported by the NSF grant DMR-1157490 and the State of Florida.
12:27PM F39.00007 Field and Temperature dependence of the Vortex Lattice Rotation in
the Chiral phase of UPt3 with H k c1 , KEENAN AVERS, Northwestern Univ, MORTEN ESKILDSEN, Univ. of Norte Dame, WILLIAM
HALPERIN, Northwestern Univ, WILLIAM GANNON, Texas A and M, JORGE GAVILANO, GERGELY NAGY, URS GASSER, Paul Scherrer Institute, CHARLES
DEWHURST, Institut Laue Langevin The unconventional, multi-phase, superconductor UPt3 is suspected to have one chiral superconducting phase. We
have performed small angle neutron scattering (SANS) from the vortex lattice (VL) in UPt3 at the Paul Scherrer Institute, ILL, and Oak Ridge National Lab
with the magnetic field parallel to the hexagonal c-axis. At low temperatures the diffraction pattern of the VL rotates away from a high symmetry direction
producing two domains of different orientation. This rotation can be reduced or eliminated by increasing the temperature at constant field within the chiral
state. We have found that there are two different rotated vortex states, one that is stable and one metastable, the former being realized by entering the chiral
state by decreasing the magnitude of the applied field, and the latter generated starting from zero field. This rotation may be evidence of a non-singular, field
history dependent, vortex core sturcture in UPt3 .
1 US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Awards DE-FG02-10ER46783
(University of Notre Dame; neutron scattering)and DE-FG02-05ER46248 (Northwestern; crystal growth, characterization)
12:39PM F39.00008 Polycrystalline order and disorder in vortex lattices in SNS arrays1 ,
MALCOLM DURKIN, University of Illinois at Urbana-Champaign, IAN MONDRAGON-SHEM, Yale University, TAYLOR HUGHES, NADYA MASON, University
of Illinois at Urbana-Champaign We present transport measurements on superconductor-normal-superconductor (SNS) arrays placed in a finite magnetic field,
studying the introduction of disorder into the vortex lattice. SNS arrays provide a well-defined periodic potential for vortices, allowing a crystalline structure
to form when the vortex lattice is commensurate with the SNS array. Disorder is introduced into the crystalline lattice when the field is shifted away from a
commensurate value and the vortex lattice no longer matches the array. A recurring question is whether the disorder causes glassy, polycrystalline, or other
arrangements of the lattice. We study this by applying a current to drive vortex motion for different commensurate/incommensurate field values. We observe a
two-step transition at incommensurate fields consistent with a transition from pinned vortices to lattice defect flow to lattice flow. This suggests a polycrystalline
structure with defects forming on the edges of crystalline domain.
1 This work was supported by the DOE Basic Energy Sciences under DE-SC0012649
12:51PM F39.00009 Strong pinning regimes explored with large-scale Ginzburg-Landau

simulations1 , ROLAND WILLA, ALEXEI E. KOSHELEV, Argonne National Laboratory Improving the current-carrying capability of supercon-
ductors requires a deep understanding of vortex pinning. Within the theory of (3D) strong pinning [1] an ideal vortex lattice is weakly deformed by a low density
np of strong defects. In this limit the critical current jc is expected to grow linearly with np and to decrease with the field B according to B with 0.5. In
the small-field limit the (1D) strong pinning theory of isolated vortices predicts jc n0.5p , independent of B. We explore strong pinning by low defect densities
using time-dependent Ginzburg-Landau simulations [2]. Our numerical results suggest the existence of a wide regime, where the lattice order is destroyed and
yet interactions between vortices are important. In particular, for large defects we found an extended range of power-law decay of jc (B) with 0.3, smaller
than predicted. This regime requires the development of new analytical models. Exploring the behavior of jc for various defect densities and sizes, we will
establish pinning regimes and applicability limits of the conventional theory. [1] G. Blatter et al., Phys. Rev. Lett. 92, 067009 (2004) [2] I. A. Sadovskyy et
al., J. Comput. Phys. 294, 639 (2015)
1 Thiswork is supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. R. W. acknowledges support
from the Swiss National Science Foundation through the SNSF Early Postdoc Mobility Fellowship.
1:03PM F39.00010 Simulations of geometrical vortex lattice pinning and melting in thin super-
conducting strips1 , ANDREAS GLATZ, Argonne National Laboratory, Argonne, Illinois, GIAN PAOLO PAPARI, Universita degli Studi di Napoli
Federico II, Naples, Italy, FRANCESCO TAFURI, Seconda Universita di Napol, Naples, Italy, VALERII VINOKUR, Argonne National Laboratory, Argonne,
Illinois Recent findings that geometric restrictions may induce self-arresting hypervortices recovering the dissipation-free state at high fields and temperatures
made superconducting strips an important topic of superconductivity studies. Here we report on the geometrical melting of the vortex lattice in a thin strip
preceded by magnetoresistance (MR) oscillations fingerprinting the underlying regular vortex structure. We compare our numerical simulations of these systems
to experimental measurements, allowing us to relate observed resistance oscillations to the penetration of vortex rows with intermediate geometrical pinning and
uncover the details of geometrical melting. Our findings offer a reliable and reproducible pathway for controlling vortices in geometrically restricted nanodevices
and introduce a novel technique of geometrical spectroscopy, inferring detailed information of the structure of the vortex system through a combined use of MR
curves and large-scale simulations.
1 Work was supported by the Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of
Science, Advanced Scientific Computing Research and Basic Energy Sciences.
1:15PM F39.00011 Effects of anisotropy and disorder-mediated nucleation of vortices on the
superheating field of superconductors , DANILO LIARTE, Cornell University, SAM POSEN, Fermi National Accelerator Laboratory,
MARK TRANSTRUM, Brigham Young University, GIANLUIGI CATELANI, Peter Gruenberg Institut, MATTHIAS LIEPE, JAMES SETHNA, Cornell University
We provide a theory for the effects of disorder and materials anisotropy on the maximum parallel surface field Hsh that a superconductor can sustain,
important for accelerating cavities in current particle accelerators. (Current niobium cavities routinely operate above Hc1 , in a metastable regime susceptible to
vortex penetration). Dirt is discussed in an instanton calculation of disorder-mediated vortex nucleation. The increased susceptibility to dirt due to the smaller
coherence lengths in new materials (Nb3 Sn, NbN, MgB2 ) is swamped by much stronger effects of the distance from the pure Hsh : Nb3 Sn should be as reliable
at 0.92 Tesla as Nb at typical operating fields of 0.18 Tesla, according to a crude estimate. The effects of anisotropy in layered materials is calculated within
Ginzburg-Landau theory, applicable near the critical temperature. For high- materials like MgB2 , the anisotropy is negligible near Tc ; we speculate about
possible large anisotropies at lower temperatures. We briefly review current experimental development of Nb3 Sn cavities.
1:27PM F39.00012 Crossing fields in thin films of isotropic superconductors1 , F COLAUTO, UFSCar,
V K VLASKO-VLASOV, ANL, A A BOUZDIN, U Bordeaux, A A M OLIVEIRA, IFSP, A M H ANDRADE, UFRGS, D CARMO, W A ORTIZ, UFSCar, D
ROSENMAN, W -K KWOK, ANL We study magnetic flux cutting effects by imaging the vortex dynamics in Nb films of different thickness in the crossing
in-plane (H|| ) and normal fields. For H|| =1 kOe the motion of the normal vortices in a 200 nm film is found to be anisotropic. At T>Tc /2 we observe a
delay in the vortex propagation across H|| . At T<Tc /2, when thermomagnetic instabilities occur, the vortex dendrites tilt perpendicular to the in-plane field
direction. In a 100 nm film, the normal flux dynamics is isotropic and independent of H|| . Our calculations of the thermodynamic potential for the in-plane
vortices predict their existence at H|| =1 kOe only in the 200 nm film. In the 100 nm sample, H|| monotonously changes through the film thickness. Therefore,
the observed delay of the normal flux motion across H|| in the thicker film is due to the vortex cutting-reconnection of the normal and in-plane vortices. The
enhanced pinning potential for motion across H|| explains also the tilt of the dendrite branches at T<Tc /2.
1 The work supported by the U.S. DOE, Office of Science, Materials Sciences and Engineering Division. Colauto: FAPESP (2015/06.085-3).
1:39PM F39.00013 Triode for magnetic flux quanta.1 , VITALII VLASKO-VLASOV, Argonne National Laboratory, Argonne
IL 60439, FABIANO COLAUTO, Univ. Federal de Sao Carlos, SP, Brazil , TIMOTHY BENSEMAN, CUNY Queens College, NY 11367, DANIEL ROSENMANN,
WAI-KWONG KWOK, ANL We designed a magnetic vortex triode using an array of closely spaced soft magnetic Py strips on top of a Nb superconducting
film. The strips act similar to the grid electrode in an electronic triode, where the electron flow is regulated by the grid potential. In our case, we tune the
vortex motion by the magnetic charge potential of the strip edges, using a small magnetic field rotating in the film plane. The magnetic charges emerging at
the stripe edges and proportional to the magnetization component perpendicular to the edge direction, form linear potential barriers or valleys for vortex motion
in the superconducting layer. We directly imaged the normal flux penetration into the Py/Nb films and observed retarded or accelerated entry of the normal
vortices depending on the in-plane magnetization direction in the stripes. The observed flux behavior is explained by interactions between magnetically charged
lines and magnetic monopoles of vortices similar to those between electrically charged strings and point charges. We discuss the possibility of using our design
for manipulation of individual vortices in high-speed, low-power superconducting electronic circuits.
1 This
work was supported by the U.S. DOE, Office of Science, Materials Sciences and Engineering Division, and Office of BES (contract DE-AC02-
06CH11357). F. Colauto thanks the Sao Paulo Research Foundation FAPESP (grant No. 2015/06.085-3).
1:51PM F39.00014 Imprinting superconducting vortex trajectories in a magnetic layer1 , JEREMY

BRISBOIS, Univ., of Liege, MAYCON MOTTA, Univ., Federal de Sao Carlos, JONATHAN I. AVILA, GORKY SHAW, Univ., of Liege, THIBAUT DEVILLERS,
NORA M. DEMPSEY, Univ., Grenoble Alpes - CNRS, SAVITA K. P. VEERAPANDIAN, PIERRE COLSON, BENOIT VANDERHEYDEN, PHILIPPE VAN-
DERBEMDEN, Univ., of Liege, WILSON A. ORTIZ, Univ., Federal de Sao Carlos, NGOC DUY NGUYEN, Univ., of Liege, ROMAN B. G. KRAMER, Univ.,
Grenoble Alpes - CNRS, ALEJANDRO V. SILHANEK, Univ., of Liege We experimentally show that the principle of local polarization of a magnetic layer, a
well-known method to store information namely in hard drives and credit cards, can be applied for imprinting into a soft magnetic layer of permalloy (Py) the
trajectory of vortices moving in a superconducting film (Nb). In full analogy with a magnetic drawing board, vortices act as tiny magnetic scribers leaving a wake
of polarized magnetic media in the Py layer. We have used the magneto-optical imaging technique to investigate the mutual interaction between superconducting
vortices and ferromagnetic domains. In general, we observe that the flux propagation is delayed at the border of the magnetic layer. Interestingly, in thin Py
layers without stripe domains, vortices leave clear imprints of locally polarized magnetic moments along their trajectories. Furthermore, the printings were found
to be stable and could still be observed at room temperature, allowing for ex situ observation of the flux penetration in superconductors. We expect our findings
to pave the way for further studies for optimizing magnetic recording of superconducting vortex trajectories.
1 This work was partially supported by the FRS-FNRS (Research Fellowship).
2:03PM F39.00015 Angular Momentum of Multiply Quantised Vortices in Fermionic Super-

fluids , ABHINAV PREM, University of Colorado, Boulder, SERGEJ MOROZ, Technical University of Munich, VICTOR GURARIE, LEO RADZIHOVSKY,
University of Colorado, Boulder We study vortex textures in weakly coupled s-wave fermionic superfuids at zero temperature. In the BCS limit, we find that
for an axisymmetric multiply quantised vortex with vorticity k > 1 the angular momentum is significantly reduced from the value Lz = hkN/2, which naturally
arises in the strongly-coupled BEC regime. This phenomenon is rooted in the presence of unpaired fermions in the BCS ground state of a superfluid with an
axisymmetric multiply quantised vortex. The predicted deviation of the angular momentum can be understood from the spectral flow along the vortex sub-gap
states.

Session F40 GSNP: Patterns of Network Synchronization 387 - Adilson Motter, Northwestern University
11:15AM F40.00001 Using Symmetries and Equitable Partitions Together to Find All Syn-
chronization Clusters and Their Stability , LOUIS PECORA, Naval Research Lab Many networks of coupled oscillators are
observed to produce patterns of synchronized clusters where all the oscillators in each cluster have exactly the same dynamical trajectories in state space, but
not the same as oscillators in other clusters. It has been difficult to predict these clusters in general. We show the intimate connection between network
symmetry and cluster synchronization. We apply computational group theory to reveal the clusters and determine their stability. Other synchronization clusters
are possible in addition to the symmetry clusters (SC). These are equitable partitions (EP) of the network. We show that the EP can be constructed by the
merging of appropriate SC. We show that this construction also allows the derivation of further simplified stability (variational) equations for the EP case thus
allowing the SC and EP approaches to compliment each other. The connection between symmetry and cluster synchronization is experimentally explored using
an electro-optic network.
11:51AM F40.00002 Prevalence of Asymmetry-Induced Synchronization in Oscillator
Networks1 , TAKASHI NISHIKAWA, Northwestern University A counterintuitive scenario has recently been discovered in which, in order to sta-
bilize complete synchrony of all oscillatorsa symmetric statein a symmetric network, the oscillators must become nonidentical and thus break the system
symmetry. This phenomenon, which is termed asymmetry-induced symmetry (AIS) and can be regarded as the converse of symmetry breaking, calls for a
systematic investigation into how often such behavior is observed in complex systems. In this talk, I will present a general scheme for constructing AIS systems
and demonstrate that AIS is the norm rather than exception in coupled oscillator networks that can be viewed as multilayer networks. In this construction,
oscillator heterogeneity stems from the heterogeneity of interlayer connections, and the master stability function formalism is used to establish synchronization
stability properties. Since a network in complete synchrony is the basic building block of more general complex networks with clusters of synchronous oscillators,
our results suggest the prevalence of networks in which observing synchrony in a cluster requires that the cluster break its symmetry, and thus have implications
beyond the class of fully symmetric networks.
1 Joint
with Yuanzhao Zhang and Adilson E. Motter. Supported by ARO through Grant No. W911NF-15-1-0272 and the Simons Foundation through
Award No. 342906.
12:27PM F40.00003 Observability and Controllability of Networks: Symmetry in Representa-

tions of Brains and Controllers for Epidemics1 , STEVEN SCHIFF, Penn State University Observability and controllability are
essential concepts to the design of predictive observer models and feedback controllers of networked systems. We present a numerical and group representational
framework, to quantify the observability and controllability of nonlinear networks with explicit symmetries that shows the connection between symmetries and
nonlinear measures of observability and controllability. In addition to the topology of brain networks, we have advanced our ability to represent network nodes
within the brain using conservation principles and more accurate biophysics that unifies the dynamics of spikes, seizures, and spreading depression. Lastly, we
show how symmetries in controller design can be applied to infectious disease epidemics.
1 NIH Grants 1R01EB014641, 1DP1HD086071.
1:03PM F40.00004 Control of coupled oscillator networks with application to microgrid tech-
nologies , ALEX ARENAS, APS The control of complex systems and network-coupled dynamical systems is a topic of vital theoretical importance in
mathematics and physics with a wide range of applications in engineering and various other sciences. Motivated by recent research into smart grid technologies,
we study the control of synchronization and consider the important case of networks of coupled phase oscillators with nonlinear interactionsa paradigmatic
example that has guided our understanding of self-organization for decades. We develop a method for control based on identifying and stabilizing problematic
oscillators, resulting in a stable spectrum of eigenvalues, and in turn a linearly stable synchronized state. The amount of control, that is, number of oscillators,
required to stabilize the network is primarily dictated by the coupling strength, dynamical heterogeneity, and mean degree of the network, and depends little on
the structural heterogeneity of the network itself.
1:39PM F40.00005 Partially synchronized states in small networks of electrochemical oscil-

lators: effect of heterogeneities and network topology1 , ISTVAN KISS, Saint Louis University When electrochemical
reactions take place on electrode arrays, a network can form through the potential drop among the elements. Such networks can generate spatially organized
partially synchronized states using oscillatory chemical reactions with two fundamental mechanisms. In oscillations with nearly identical natural frequencies, we
describe the emergence of chimera states. The experiments point out the importance of low level of heterogeneities (e.g., surface conditions) and optimal level
of coupling strength and time-scale as necessary components for the realization of the chimera state. For experimental conditions where chimera states are not
possible, we analyze the spatially organized partially synchronized states as a function of underlying heterogeneities and network topologies. As a prototype
system, we consider three oscillators with superimposed local and global coupling topologies. An analytical formula is derived for the mixed local/global coupling
topology for the critical coupling strength at which full synchrony is achieved. The formula is verified with experiments using electrochemical oscillator networks.
1 This work was supported by National Science Foundation CHE-1465013.

Session F41 DCMP: Mainly Theory of Topological Effects in Superconductors 388 - Martin Claassen,
Stanford University
11:15AM F41.00001 Charge-4e superconductors: a Majorana quantum Monte Carlo study ,

YI-FAN JIANG, ZI-XIANG LI, Tsinghua University, STEVEN KIVELSON, Stanford University, HONG YAO, Tsinghua University Many features of charge-4e
superconductors remain unknown because even the mean-field Hamiltonian describing them is an interacting model. Here we introduce an interacting model
to describe a charge-4e superconductor (SC) deep in the superconducting phase, and explore its properties using quantum Monte Carlo (QMC) simulations.
The QMC is sign-problem-free, but only when a Majorana representation is employed. As a function of the chemical potential we observe two sharply-distinct
behaviors: a strong quarteting phase in which charge-4e quartets are tightly bound (like molecules) so that charge-2e pairing does not occur even in the
temperature T 0 limit, and a weak quarteting phase in which a further transition to a charge-2e superconducting phase occurs at a lower critical temperature.
Analogous issues arise in a putative Z4 spin-liquid with a pseudo-Fermi surface and other interacting models with composite order parameters. Under certain
circumstances, we also identified a stable T = 0 charge-4e SC phase with gapless nodal quasiparticles. We further discuss possible relevance of our results to
various experimental observations in 1/8-doped LBCO. (ref: Y.-F. Jiang, Z.-X. Li, S. A. Kivelson, H. Yao, arXiv:1607.01770)
11:27AM F41.00002 Dynamical Chern-Simons Theory in the Brillouin Zone , BIAO LIAN, Stanford
University, CUMRUN VAFA, Harvard University, FARZAN VAFA, University of California Santa Barbara, SHOU-CHENG ZHANG, Stanford University
Berry connection is conventionally defined as a static gauge field in the Brillouin zone. Here we show that for three-dimensional (3d) time-reversal invariant
superconductors, a generalized Berry gauge field behaves as a dynamical fluctuating field of a Chern-Simons gauge theory. The gapless nodal lines in the
momentum space play the role of Wilson loop observables, while their linking and knot invariants modify the gravitational theta angle. This angle induces a
topological gravitomagnetoelectric effect where a temperature gradient induces a rotational energy flow. We also show how topological strings may be realized
in the 6 dimensional phase space, where the physical space defects play the role of topological D-branes.
11:39AM F41.00003 Superfluidity and geometry of Bloch bands1 , SEBASTIANO PEOTTA, COMP Centre of
Excellence and Department of Applied Physics, Aalto University School of Science In flat Bloch bands the critical temperature for superconductivity is linear
in the coupling constant rather than exponentially suppressed as in conventional BCS theory. I will present our ongoing work on flat-band superconductivity and
superfluidity. We show that in the flat-band limit the superfluid weight Ds is not controlled by the effective mass, but by a geometric invariant, the quantum
metric [2], namely the gauge-invariant part of the Marzari-Vanderbilt localization functional for Wannier orbitals. The quantum metric is related to the Berry
curvature, as a consequence we obtain the inequality Ds |C| between superfluid weight and Chern number C [2]. This effect is important in a number
of lattice models relevant for material science and ultracold gases [2-5]. References: 1) N. B. Kopnin, T. T. Heikkila, and G. E. Volovik, Phys. Rev. B 83,
220503(R) (2011); 2) SP and P. Torma, Nature Communications 6, 8944 (2015); 3) A. Julku, SP, T. Vanhala, D.-H. Kim, P. Torma, Phys. Rev. Lett. 117,
045303 (2016); 4) M. Tovmasyan, SP, P. Torma, S. D. Huber, arXiv:1608.00976; 5) L. Liang, T. I. Vanhala, SP, T. Siro, A. Harju, and P. Torma, in preparation.
1 SPis supported by the European Unions Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No
702281 (FLATOPS)
11:51AM F41.00004 Photoemission on holographic fermi arcs , BIKASH PADHI, GARRETT VANACORE, PHILIP
PHILLIPS, Univ of Illinois - Urbana We study the coexistence of Fermi arcs, seen in the pseudogap regime of the cuprates, and superconductivity. We
use holographic methods, where the fermions live in an asymptotically anti-de Sitter (AdS) space-time with a black hole at the origin. By devising a suitable
coupling, the fermions are allowed to interact with a superconducting condensate formed by the scalar field (hair) emanating from this black hole. Additionally,
the black hole is assumed to be charged, so that its electric field can be used to probe the Fermi surfaces. This fermion-electric field coupling is assumed to
be non-minimal. Computing the dual two-point fermion correlator we study the interplay of these two interactions on the boundary fermion spectrum.
12:03PM F41.00005 Odd-frequency superconductivity at the edge of a two-dimensional topo-

logical insulator without ferromagnetic insulators , JORGE CAYAO, ANNICA BLACK-SCHAFFER, Uppsala Univ We
investigate the emergence and consequences of odd-frequency spin-triplet superconductivity in a hybrid normal-superconductor (NS) junction at the edge of a
two-dimensional topological insulator. In particular, we consider proximity-induced conventional spin-singlet s-wave superconducting pairing with a finite in-plane
gradient around the NS interface. We perform analytical and numerical calculations and show that odd-frequency spin-triplet superconductivity does not require
the presence of ferromagnetic insulators but instead it naturally arises due to the nature of the induced pairing. We also consider SNS and NSN junctions and
investigate potential transport measurements in order to identify such exotic superconducting state.
12:15PM F41.00006 Thermal Hall conductivity of a nodal chiral superconductor.1 , SUNGKIT YIP,
Institute of Physics, Academia Sinica Motivated by the suggestion that Sr2RuO4 is a chiral superconductor and the experimental observation of universal
thermal conductivity at low temperature (indicating line nodes or nearly line nodes in the gap) for this system, we evaluate the zero field thermal Hall conductivity
of a chiral nodal superconductor. We show that this thermal Hall conductivity (in contrast to the diagonal component) is not universal in the low temperature
limit but depends on impurity concentration and phase shift characterizing the impurities. This zero-field Hall thermal conductivity vanishes when the phase
shifts are multiple of /2. However, under general circumstances, it is smaller than the universal diagonal thermal conductivity only by the factor ln(2/),
where is the maximum superconducting gap and is the impurity band width. Numerically this is roughly 0.1-0.2 for available samples. Hence this value of
the thermal Hall conductivity is quite large. In particular it is much larger than the expected edge state contributions. Measurement of this zero-field thermal
Hall conductivity would be an unambiguous indication that Sr2RuO4 is a chiral superconductor.
1 Ministry of Science and Technology, Taiwan
12:27PM F41.00007 Nodeless and topological superconducting phases of d-wave superconduc-

tors in proximity to antiferromagnets , GUANG-MING ZHANG, GUO-YI ZHU, Department of Physics, Tsinghua University, Beijing,
China, ZIQIANG WANG, Department of Physics, Boston College, USA Motivated by the recent observations of nodeless superconductivity in high-Tc
cuprates, we study the superconducting (SC) phase of doped Mott insulators described by the two-dimensional t-J model in proximity to an antiferromagnetic
insulator. We found that (i) the nodal d-wave SC state can be driven via a continuous transition into a nodeless (fully gapped) d-wave pairing state by the
proximity induced staggered magnetic field. (ii) The energetically favorable pairing states in the strong field regime have extended s-wave symmetry and can
be nodal or nodeless. (iii) Between the pure d-wave and s-wave paired phases, there emerge two topologically distinct SC phases with (s+id) symmetry, the
weak and strong pairing phases, and the weak pairing phase represents a valley symmetry protected Z2 topological superconductor, supporting robust gapless
non-chiral edge modes.
12:39PM F41.00008 Superconductivity near a quantum-critical point special role of the first
Matsubara frequency , ARTEM ABANOV, Dept. of Physics and Astronomy, Texas AM University , YUXUAN WANG, University of Illinois, EMIL
YUZBASHYAN, Rutgers University, BORIS ALTSHULER, Columbia University, ANDREY CHUBUKOV, University of Minnesota Near a quantum-critical
point in a metal strong fermion-fermion interaction mediated by a soft collective boson gives rise to incoherent, non-Fermi liquid behavior. It also often gives
rise to superconductivity which masks the non-Fermi liquid behavior. We analyze the interplay between the tendency to pairing and fermionic incoherence for a
set of quantum-critical models with effective dynamical interaction between low-energy fermions. We argue that superconducting Tc is non-zero even for strong
incoherence and/or weak interaction due to the fact that the self-energy from dynamic critical fluctuations vanishes for the two lowest fermionic Matsubara
frequencies m = T . We obtain the analytic formula for Tc which reproduces well earlier numerical results for the electron-phonon model at vanishing Debye
frequency.
12:51PM F41.00009 Incomplete condensation in Konh-Luttinger superconductors , DA WANG, Na-

tional Laboratory of Solid State Microstructures and School of Physics, Nanjing University In BCS superconductors, all conduction band electrons are bound
together by exchanging phonons to form Cooper pairs at zero temperature. Therefore, all conduction band electrons contribute to superfluid density, regardless
of the value of Tc. However, such a picture may fail in intrinsic superconductors (termed as Konh-Luttinger superconductors) mediated by Coulomb interaction
between conduction electrons themselves. In Konh-Luttinger superconductors, I propose that one part of electrons has to remain normal in order to mediate
pairing interactions for the superconducting electrons. This picture is hopeful to explain the experimentally observed relation between superfluid density and Tc
in cuprates. Both a microscopic model calculation and a generalized phenomenological two fluid model are discussed to support to my proposal.
1:03PM F41.00010 Study of a one-dimensional three-orbital Hubbard model and effect of spin
orbit coupling using the Density Matrix Renormalization Group method. , NITIN KAUSHAL, SHAOZHI LI,
YAN WANG, Univ of Tennessee, Knoxville, Y TANG, Department of Physics, Virginia Tech, Blacksburg, GONZALO ALVAREZ, ALBERTO NOCERO, THOMAS
MAIER, CNMS, Oak Ridge National Laboratory, STEVEN JOHNSTON, ELBIO DAGOTTO, Univ of Tennessee, Knoxville We performed an extensive
study of a three-orbital Hubbard model in one dimension using the Density Matrix Renormalization Group technique [1]. The importance of pair-hopping
and spin-flip interactions was analyzed. We also calculated the orbital-resolved density of states in the ferromagnetic phase using Dynamical DMRG [2]. The
presence of a charge gap was confirmed by performing finite size scaling. The effect of spin-orbit coupling (SOC) on the same model has also been studied, and
the Hubbard U versus SOC strength phase diagram was constructed; this analysis was carried out considering the potential role of SOC in iridates [3] and also
in iron superconductors [4]. [1] Guangkun Liu et al., Phys. Rev. E 93, 063313 (2016). [2] Shaozhi Li et al., ArXiv:1608.05297 (2016). [3] H. Okabe et al.,
Phys. Rev. B 83, 155118 (2011). [4] S. V. Borisenko et al., Nat. Phys. 12, 311 (2016).
1:15PM F41.00011 Higgs modes in a pair density wave superconducting state1 , RODRIGO SOTO
GARRIDO, Universidad San Sebastian, YUXUAN WANG, EDUARDO FRADKIN, University of Illinois at Urbana-Champaign The pair density wave (PDW)
superconducting state has been proposed to explain the layer-decoupling effect observed in the La2x Bax CuO4 compound at x = 1/8 (Phys. Rev. Lett.
99, 127003). In this state the superconducting order parameter is spatially modulated, in contrast with the usual superconducting (SC) state where the order
parameter is uniform. In this work, we study the properties of the amplitude (Higgs) modes in a PDW state coupled to a Fermi surface. Despite that in the
PDW state the Fermi surface largely remains gapless, we found that the damping of the Higgs mode is much weaker than that for a uniform SC, in which
case the Fermi surface is completely gapped. We show that this suppression of damping in the PDW state is due to kinematics. In addition, motivated by
the experimental phase diagram, we discuss of the mixing of Higgs modes in the coexistence regime of PDW and uniform SC. These results could be observed
directly in a Raman spectrum experiment, providing evidence of the PDW states.
1 This work was supported by Fondecyt (Chile) No.11160542 (RSG), NSF Grant DMR-1408713 (EF) and Gordon and Betty Moore Foundations EPiQS
Initiative through Grant No. GBMF4305 (YW)
1:27PM F41.00012 Depairing Current in the Pair-Density Wave State , JONATAN WARDH, MATS
GRANATH, University of Gothenburg A frustrated pair-density wave (PDW) state has been proposed as a mechanism for decoupling layers at 1/8 doping
in LBCO, giving rise to an effective 2D SC. We investigate the destruction of the PDW-order in the presence of a current. We consider a BCS-like calculation
with stripe-like spatially modulated pair-hopping. Without any external driven current this model has two states: a time-reversal invariant PDW state of Larkin
Ovchinnikov-type, and a state with broken time-reversal symmetry of Fulde Ferrell-type. We observe a highly anisotropic critical current Jk /J 25, where
Jk runs along the PDW ordering vector. In the PDW state, driving a current along the ordering vector induces a first order transition to a current carrying
homogeneous SC-state. Further we discuss experimental signatures.
1:39PM F41.00013 BCS theory of a striped superconductor. , MATS GRANATH, JONATAN WRDH, University of
Gothenburg We consider the BCS theory of a system with periodically modulated pair-hopping as a caricature of a a two dimensional striped superconductor.
In a parameter regime relevant for the stripe ordered superconductor LBCO we find two types of near degenerate ordered states, with or without spontaneously
broken time reversal symmetry. Including a weak interlayer single particle hopping in a model with staggered interlayer stripe order we estimate the 3D transition
temperature of the system and calculate the resulting single particle spectral function. We explore the consequences of these states in light of the phenomenology
of the putative pair density wave state in LBCO.
1:51PM F41.00014 Phase diagram and quantum criticality of disordered Majorana-Weyl

fermions , JUSTIN WILSON, California Institute of Technology, JED PIXLEY, PALLAB GOSWAMI, University of Maryland at College Park A
three-dimensional px + ipy superconductor hosts gapless Bogoliubov-de Gennes (BdG) quasiparticles which provide an intriguing example of a thermal Hall
semimetal (ThSM) phase of Majorana-Weyl fermions. We study the effect of quenched disorder on such a topological phase with both numerical and analytical
methods. Using the kernel polynomial method, we compute the average and typical density of states for the BdG quasiparticles; based on this, we construct
the disordered phase diagram. We show for infinitesimal disorder, the ThSM is converted into a diffusive thermal Hall metal (ThDM) due to rare statistical
fluctuations. Consequently, the phase diagram of the disordered model only consists of ThDM and thermal insulating phases. Nonetheless, there is a cross-over
at finite energies from a ThSM regime to a ThDM regime, and we establish the scaling properties of the avoided quantum critical point which marks this
cross-over. Additionally, we show the existence of two types of thermal insulators: (i) a trivial thermal band insulator (ThBI), and (ii) a thermal Anderson
insulator (AI). We also discuss the experimental relevance of our results for three-dimensional, time reversal symmetry breaking, triplet superconducting states.

Session F42 GMAG DMP DCOMP FIAP: Spin Transport in Quantum Dots and Nanowires 389
- Bernhard Urbaszek, CNRS Toulouse
11:15AM F42.00001 Very efficient electrical spin injection into quantum dots at zero magnetic
field. , PIERRE RENUCCI, FABIAN CADIZ, PHILIPPE BARATE, DELPHINE LAGARDE, LPCNO-INSA-CNRS, SHIHENG LIANG, Institut Jean Lamour
Nancy , BINGSHAN TAO, Institute of Physics Beijing, JULIEN FROUGIER, UMP CNRS/Thales, YUAN LU, Institut Jean Lamour Nancy, BO XU, Institute
of Semiconductors Beijing, HENRI JAFFRES, UMP CNRS/Thales, ZG WANG, Institute of Semiconductors Beijing, X FHAN, Institute of Physics Beijing,
MICHEL HEHN, STEPHANE MANGIN, Institut Jean Lamour Nancy, JEAN-MARIE GEORGE, UMP CNRS/Thales, THIERRY AMAND, XAVIER MARIE,
BERNHARD URBASZEK, LPCNO-INSA-CNRS We have demonstrated for the first time at zero magnetic field a very efficient electrical spin injection into
p-doped InAs/GaAs quantum dots (around one hole per dot in average) thanks to an ultrathin CoFeB (a few atomic planes)/MgO spin injector, presenting
perpendicular magnetic anisotropy. The circular polarization of the electroluminescence (EL) emitted by the Spin Light Emitting Diode (spinLED) follows the
hysteresis cycle of the magnetic layer. At zero magnetic field, a Circular polarization as large as 22 percent is measured at low temperature, far above the
values usually observed at zero magnetic field for spinLEDs. The dependence of the EL circular polarization rate on current intensity and on its duty cycle is
investigated, in order to track the possible nuclear polarization of the nuclei in the dots.
11:27AM F42.00002 Dependence of the magneto-optical properties on laser excitation in mag-
netic QDs1 , PEIYAO ZHANG, TENZIN NORDEN, ARMAN NAJAFI, BIPLOB BARMAN, YUTSUNG TSAI, BRUCE MCCOMBE, ATHOS PETROU,
State Univ of NY - Buffalo, WUN-JHONG FAN, WU-CHING CHOU, National Chiao Tung University We compare the red shift of the PL peak energy with
magnetic field in: a) ZnTe QDs embedded in an ZnMnSe matrix and b) ZnMnTe QDs embedded in a ZnSe matrix using two photon energies: 1. Excitation at
405 nm (3.06 eV) with photon energy above the ZnSe and ZnMnSe matrix gaps resulting in electron-hole pairs mainly in the matrices. 2. Excitation at 488
nm (2.54 eV) with photon energy below the ZnSe and ZnMnSe matrix gaps but above the bandgaps of the ZnTe and ZnMnTe QDs resulting in electron hole
pairs exclusively in the QDs. The red shift of PL peak energy from the ZnTe QDs increases with 488 nm excitation compared to the red shift using 405 nm
excitation; the trend is reversed for ZnMnTe QDs. These results are interpreted in terms of the dependence of the confinement potentials with laser photon
energy.
1 This work is supported by NSF DMR 1305770
11:39AM F42.00003 Investigation of Mn Dopant Induced Electronic Band Structure Widening

in PbS Quantum Dot Thin Films. , ARTEM PIMACHEV, ANDREW YOST, GAURAB RIMAL, JINKE TANG, YURI DAHNOVSKY,
TEYU CHIEN, Univ of Wyoming A thorough understanding of the phenomena associated with doping of transition metals in semiconductors is important
for the development of semiconducting electronic technologies. Furthermore, understanding the electronic interactions of TM dopants in dilute magnetic
semiconductors can provide insight into magnetic phenomena. Here we present STM and spectroscopy studies of the effects of Mn doping on the energy band
structures of PbS semiconducting QD thin films. As a result of Mn doping, an increase of the electronic band gap was observed. Furthermore two distinct
contrasts in dI/dV mapping were discovered and it is argued through the use of DFT calculations that these are due to the type of doping mechanism, either
substitutional or interstitial. We also found the dependence on the location of the Mn atoms, either on the surface or inside the thin film, and on the magnetic
spin orientation.
11:51AM F42.00004 On-demand generation of entangled multiphoton states from a confined

spin in a semiconductor quantum dot , EMMA SCHMIDGALL, University of Washington Photonic cluster states are a resource
for measurement-based quantum computation, where calculations are performed by single photon measurements. We use a spin confined in a semiconductor
quantum dot to deterministically generate long strings of polarization entangled photons in a cluster state by periodic timed excitation of this precessing matter
qubit. In each period, an entangled photon is added to the cluster state formed by the matter qubit and the previously emitted photons. In our prototype
device, the qubit is the confined dark exciton, and it produces strings of hundreds of photons in which the entanglement persists over five sequential photons.
The measured process map characterizing the device has a fidelity of 0.81 with that of an ideal device. Further feasible improvements of this device may reduce
the resources needed for optical quantum information processing.
12:27PM F42.00005 The exchange-only singlet-only spin qubit , JEROEN DANON, ARNAU SALA, Norwegian
University of Science and Technology In order to overcome the practical challenge of creating highly localized magnetic fields, the proposed implementations
of spin qubits in semiconductor quantum dots have seen a gradual development from conceptually simple single-dot single-spin systems to more complicated
triple-dot three-spin qubits that, due to the exchange interaction between the spins, can be fully operated by electric fields only. The main bottleneck for further
improvement of such qubits in high-quality III-V materials is set by the fluctuating nuclear spins of the host material, resulting in slowly fluctuating random
effective magnetic fields acting on the three spins. Since these fields couple into the qubit subspace, they contribute to qubit decoherence, typically yielding a
T2 of tens of ns. We propose a simple solution to this problem: After adding one more spin to the setup, one can define the qubit in a four-spin singlet-only
subspace which is to lowest order insensitive to the effective nuclear fields. We suggest a feasible quadruple-dot implementation of this idea and indicate how
such a qubit could be initialized, manipulated, and read out using electric fields only.
12:39PM F42.00006 Observation of Mollow Triplets with Tunable Interactions in Double

Lambda Systems of Individual Hole Spins.1 , K. G. LAGOUDAKIS, K. A. FISCHER, T. SARMIENTO, P. L. MCMAHON,
M. RADULASKI, J. L. ZHANG, Y. KELAITA, C. DORY, K. M. MUELLER, J. VUCKOVIC, Stanford University Although individual spins in quantum dots
have been extensively used as qubits, their investigation under strong resonant driving in view of accessing Mollow physics is still an open question. We have
grown high quality positively charged quantum dots (QD) embedded in a planar microcavity that enable enhanced light matter interactions. Applying a strong
magnetic field in the Voigt configuration, individual positively charged quantum dots provide a double lambda level structure. Using a combination of above
band and resonant excitation, we observe the formation of Mollow triplets. We investigate the regime where the Mollow sideband splittings are equal to the
Zeeman splitting; we observe strong interactions between the Mollow sidebands of the inner transitions and the outer transitions in the form of very clear
anticrossings. We investigated these anticrossings and we were able to modify the observed anticrossing splittings on demand by rotating the polarization of
the resonant laser. We also developed a quantum-optical model of our system that fully captures the experimentally observed spectra and provides insight on
the complicated level structure that results from the strong driving of our positively charged quantum dot.
1 Theauthors acknowledge financial support from the Army Research Office (Grant No. W911NF1310309) and support from the National Science
Foundation, Division of Materials Research (Grant No. 1503759).
12:51PM F42.00007 Andreev transport through quantum-dot-based Cooper pair splitters with
ferromagnetic contacts1 , IRENEUSZ WEYMANN, KACPER BOCIAN, PIOTR TROCHA, KACPER WRZESNIEWSKI, Faculty of Physics, Adam
Mickiewicz University, Poznan, Poland We investigate the Andreev transport through quantum-dot-based Cooper pair splitters with ferromagnetic leads. We
consider the regimes of both weak and strong coupling to normal leads, while the coupling to superconductor can be arbitrary. In the weak coupling regime,
the analysis is done using the real-time diagrammatic technique, and in the strong coupling regime, the numerical renormalization group is employed. We study
the Andreev transport for various parameters of the model in both linear and nonlinear response regimes. When the coupling is weak, the crossed Andreev
reflection is suppressed due to the triplet blockade, but the current is driven by direct Andreev processes. Moreover, we find regimes of current suppression
due to enhanced occupation of singlet states, which suppresses crossed Andreev reflection. In the strong coupling regime, we show that Andreev transmission
becomes affected by the ferromagnetic-contact-induced exchange field that splits the levels in the dots. We analyze the splitting efficiency and show that it can
be enhanced by tuning the quantum dot parameters. In addition, we show that the crossed Andreev reflection and the splitting efficiency can be enlarged by
appropriate change of orientation of magnetic moments of external ferromagnetic leads.
1 This work was supported by the National Science Centre in Poland through the Project No. DEC-2013/10/E/ST3/00213.
1:03PM F42.00008 Electron Spin Relaxation in a Transition-Metal Dichalcogenide Quantum
Dot , ALEXANDER PEARCE, GUIDO BURKARD, University of Konstanz We study the relaxation of a single electron spin in a circular quantum dot in
a transition-metal dichalcogenide monolayer. These materials provide an interesting and promising arena for quantum dot nano-structures due to combination
of spin-valley physics and strong spin-orbit coupling. First we will discuss which bound state solutions in different B-field regimes can be used as the basis
for qubits, at low B-fields combined spin-valley Kramers qubits and at large B-fields spin qubits. Then we will discuss the relaxation of a single electron spin
mediated by electron-phonon interaction via various different relaxation channels. Rashba spin-orbit admixture mechanisms allow for relaxation by in-plane
phonons arising either from the deformation potential or by piezoelectric coupling, additionally direct spin-phonon mechanisms involving out-of-plane phonons
allow for relaxation. We find that the relaxation rates scale as B 5 and B 3 for in-plane phonons coupling via deformation potential and piezoelectric
coupling respectively, while relaxation due to the direct spin-phonon coupling scales as B 2 . In the low B-field regime we also discuss the role of impurity
mediated spin relaxation which will arise in disordered quantum dots.
1:15PM F42.00009 Giant edge spin accumulation in a symmetric quantum well with two
subbands1 , ALEXANDER KHAETSKII, State Univ of NY - Buffalo, J. CARLOS EGUES, Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo,
Brazil We have studied [1] the edge spin accumulation due to an electric current in a high mobility two-dimensional electron gas formed in a symmetric well
with two subbands. This study is strongly motivated by recent experiments [2] which demonstrated the spin accumulation near the edges of a symmetric bilayer
GaAs structure in contrast to no effect in a single-layer configuration. The intrinsic mechanism of the spin-orbit interaction we consider arises from the coupling
between two subband states of opposite parities [3]. Following the method developed in [4], we show that the presence of a gap in the system (i.e., the energy
separation between the two subband bottoms) changes drastically the picture of the edge spin accumulation. We obtain a parametrically large magnitude of the
edge spin density for a two-subband well as compared to the usual single-subband structure, and show that by changing the gap from zero up to 12 K, the
magnitude of the effect changes by three orders of magnitude. It opens up the possibility for the design of new interesting spintronic devices. [1]. A. Khaetskii
and J. C. Egues, ArXiv:1602.00026 (2016); submitted to PRL. [2]. F. Hernandez et al., Phys. Rev. B 88, 161305(R) (2013). [3]. E. Bernardes et al., Phys.
Rev. Lett. 99, 076603 (2007). [4]. A. Khaetskii, Phys. Rev. B 89, 195408 (2014).
1 We acknowledge financial support from FAPESP.
1:27PM F42.00010 Spin-orbit coupling effects in ZB InSb and WZ InAs nanowires using
multiband k p method1 , TIAGO CAMPOS, Universidade de Sao Paulo, PAULO EDUARDO FARIA JUNIOR, MARTIN GMITRA, Regensburg
University, GUILHERME MATOS SIPAHI, Universidade de Sao Paulo, JAROSLAV FABIAN, Regensburg University We perform comprehensive numerical
calculations of spin-orbit effects in semiconductor nanowires. In particular, we focus on zinc-blende InSb and wurtzite InAs semiconductors, and employ realistic
k p models fitted to first-principles band structures [1], to obtain spin-orbit spin splittings of the electronic subbands for square, circular, and hexagonal
nanowires. In addition to the bulk-inversion asymmetry spin-orbit fields (Dresselhaus in zinc-blende and Rashba in wurtzite phases), we also apply a transverse
electric field to induce Rashba spin splittings caused by structure inversion asymmetry. We fit the numerical band structures to symmetry-based effective
Hamiltonians and obtain important materials parameters for the lowest subbands, including the spin-orbit spin splitting magnitudes and spin textures. Our work
is important in the current research related to Majorana states in semiconductor nanowires. [1] FARIA JUNIOR, P. E. et al. Realistic multiband k p approach
from ab initio and spin-orbit coupling effects of InAs and InP in wurtzite phase. Physical Review B 93, 235204 (2016)
1 CAPES PVE (Grant No. 88881.068174/2014-01), CNPq (Grants No. 149904/2013-4, No. 88887.110814/2015-00, and No. 304289/2015-9), DFG SFB
689, and FAPESP (Grant No. 2012/05618-0)
1:39PM F42.00011 Spin and charge transport through 1D Moire Crystals1 , CLEMENT BARRAUD2 ,
ROMEO BONNET3 , PASCAL MARTIN4 , MARIA LUISA DELLA ROCCA5 , PHILIPPE LAFARGE6 , Universite Paris Diderot, LABORATOIRE MATRIAUX ET
PHNOMNES QUANTIQUES TEAM, LABORATOIRE ITODYS TEAM Multiwall carbon nanotubes are good candidates for propagating spin information over
large distances due to the large mobility of the carriers and to the weak spin-orbit coupling and hyperfine interactions. In this talk, I will present an experimental
study concerning charge and spin transport through large diameter multiwall carbon nanotubes presenting intershell interactions leading to superlattice effects
(1D Moire). After a description of 1D Moire crystals and to the implication of such superlattices in quantum transport, I will show that spin transport seems
to be very efficient close to the new van Hove singularities. Clear magnetoresistance signals of the order of 40 % are reported at low temperatures.
1 We acknowledge financial supports from the Labex SEAM and DIM NANO-K.
2 Laboratoire Matriaux et Phnomnes Quantiques
4 Laboratoire ITODYS
1:51PM F42.00012 Unusual hole Rashba spin splitting in one-dimensional semiconductor

nanowires1 , JUN-WEI LUO, SHU-SHEN LI, Institute of Semiconductors, Chinese Academy of Sciences, ALEX ZUNGER, University of Colorado,
Boulder By means of atomistic pseudopotential calculations we explore the evolution of the hole Rashba effect in semiconductor nanowires across the wide
range of external electric fields and nanowire sizes. We uncover an abrupt transition from the steep rise, with a slope 300 times larger than the electron
counterpart, to the saturation in the hole Rashba effect (R ) as increasing the electric field in nanowires. We reveal that the origin underlying the transition
arises from the competition between quantum confinement and quantum confine stark effects on the energy separation between hole subbands. The abrupt
transition to saturation gives rise to otherwise giant hole Rashba effect a moderate field-independent R for a nanowire once the electric field exceeding the
transition point. In particularly, the saturated hole R in Si nanowires, which is about 100 meVA and even stronger than InAs electron Rashba effect, is almost
independent on nanowire size, making Si nanowires compelling for the realization of scalable integration of Si CMOS compatible spintronic devices.
1 Funded by the National Science Foundation of China under grant #61474116 and DOE-SC-BES-DMS under grant DE-FG02-13ER46959 to CU Boulder
2:03PM F42.00013 Systematic study of spin transport in Si nanowires with axial doping gradi-
ent , KONSTANTINOS KOUNTOURIOTIS, JORGE BARREDA, TIM KEIPER, MEI ZHANG, PENG XIONG, Florida State Univ Spin transport experiments
have been widely employed to study spin relaxation mechanisms in bulk and two-dimensional semiconductors. Quasi 1D systems such as semiconductor nanowires
(NWs) could offer some advantages as spin transport channels; it was predicted that quantum confinement can lead to significant enhancement in spin lifetime
and diffusion lengths. We have performed systematic spin transport, including local 2T, 3T, and nonlocal 4T spin valve measurements, in phosphorus-doped Si
NWs exhibiting a pronounced doping gradient along the axial direction. The doping gradient enables the formation of Ohmic contacts and Schottky barriers of
different widths and heights between a series of ferromagnetic electrodes and a single NW. This facilitates a methodical study of the dependence of the spin
signal on interfacial resistance. Spin injection/extraction is effective within a window of interfacial resistance, which in our devices corresponds to zero-bias 2T
resistances between 100 k and 2 M, corresponding to the estimated carrier densities between 6.8 1017 cm3 and 4.5 1018 cm3 . Within this region we
measured nonlocal spin signals of magnitudes between 1 V and 50 V (at I=20 nA). Also, the spin signals are observed to increase when the spins are injected
from a more resistive interface. Comparison of the local 2T and nonlocal 4T signals and the effects of interchanging the injector and detector electrodes for the
same transport channel will be presented. *Work supported by NSF Grant DMR-1308613.

Session F43 GMAG DMP DCOMP: Multiferroic Oxide Heterostructures 390 - T. Zac Ward, Oak Ridge
National Laboratory
11:15AM F43.00001 Ferroelectric control of magnetism in oxide heterostructures1 , SHUAI DONG,

Southeast University Although magnetoelectricity can exist in bulks, e.g. in single phase multiferroics, the magnetoelectric functions, especially the electrical
(E) control of magnetism, usually require heterostructures [1,2]. Despite various types of magnetoelectric coupling revealed in the past decade, the most
practical magnetoelectric coupling seems to be the carrier driven one, which occurs at the ferroelectric-magnet interfaces or multiferroic domain walls [3]. In
ferroelectric-manganite heterostructures, the magnetization and transport of manganite layer can be tuned by flipping the ferroelectric polarization. In this talk,
I will introduce our theoretical designs to enhance this magnetoelectric effect, namely to control magnetization (M ) using electric field more efficiently. First,
the magnitude of magnetization can be fully switched on/off in the manganite bilayer [4]. Second, the inversion of magnetization can also be obtained in the
[111]-oriented BiFeO3 few layers [5], leading to the E-M hysteresis loops. References: [1]. S. Dong, J.-M. Liu, S.-W. Cheong, Z.F. Ren. Adv. Phys. 64, 519
(2015). [2] X. Huang, S. Dong. Mod. Phys. Lett. B 28, 1430010 (2014). [3] S. Dong, X.T. Zhang, R. Yu, J.-M. Liu, E. Dagotto. Phys. Rev. B 84, 155117
(2011). [4] S. Dong, E. Dagotto. Phys. Rev. B 88, 140404(R) (2013). [5] Y.K. Weng, L.F. Lin, E. Dagotto, S. Dong. Phys. Rev. Lett. 117, 037601 (2016).
1 Work was supported by NSFC (51322206 & 11274060).
11:51AM F43.00002 Design of new Mott multiferroics via complete charge transfer: promising
candidates for bulk photovoltaics1 , HANGHUI CHEN, NYU-ECNU Institute of Physics, ANDREW MILLIS, Columbia University Optimal
materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric
perovskite oxides such as BaTiO3 and BiFeO3 exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use
both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroicsdouble perovskite oxides A2 VFeO6
(A=Ba, Pb, etc). While neither perovskite AVO3 nor AFeO3 is ferroelectric, in the double perovskite A2 VFeO6 a complete charge transfer from V to Fe leads
to a non-bulk-like charge configurationan empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of important ferroelectrics
ATiO3 . Different from nonmagnetic ATiO3 , the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are
paramagnetic Mott insulators. Most importantly, the V d0 state significantly reduces the band gap of A2 VFeO6 , making it smaller than that of ATiO3 and
BiFeO3 , which renders the new multiferroics a promising candidate to induce bulk photovoltaic effects.
1 H.Chen is supported by National Science Foundation under grant No. DMR-1120296. A. J. Millis is supported by National Science Foundation under
grant No. DMR-1308236. Computational facilities are provided via XSEDE through Award No. TGPHY130003 and NERSC.
12:03PM F43.00003 Magnetoelectricity at The Antiperovskite/Perovskite Interface , DING-FU

SHAO, TULA PAUDEL, EVGENY TSYMBAL, Univ of Nebraska - Lincoln Complex perovskite oxide materials (ABO3 ) are known for their interesting
macroscopic physical properties. Much less explored are the antiperovskite compounds (AXM3 ) where the atomic positions of cations and anions are inverted
creating unique, wide-ranging properties different from perovskites. Due to the structural similarity, interfaces combining perovskite and antiperovskite compounds
can be fabricated to create unexplored fundamental opportunities for materials design. Here, based on first-principles density-functional calculations, we explore
the magnetoelectric effect at the (001) interface between antiperovskite GaNMn3 and perovskite ATiO3 (A=Sr, Ba). Unlike the 5g non-collinear magnetism
of the bulk GaNMn3 , strong magnetic moment variation and reorientation emerge at the interface of GaNMn3 /ATiO3 (A=Sr,Ba), resulting in the sizable net
magnetization pointing along the [110] direction. Moreover, the switching of the ferroelectric polarization of BaTiO3 drives the reversal of the net magnetization
of GaNMn3 . The present phenomenon occurs due to the effect of ferroelectric polarization on the interfacial antiferromagnetic coupling, which paves a new
route to achieve voltage-controlled spintronics.
12:15PM F43.00004 Magnetic properties of hexagonal YbFeO3 thin film1 , KISHAN SINHA, XIN ZHANG,
University of Nebraska-Lincoln, XIAO WANG, Bryn Mawr College, YAOHUA LIU, Oak Ridge National Laboratory, XUEMEI CHENG, Bryn Mawr College,
ALPHA NDIAYE, Lawrence Berkeley National Laboratory, PETER DOWBEN, XIAOSHAN XU, University of Nebraska-Lincoln We have synthesized
epitaxial single crystal thin films of multiferroic hexagonal YbFeO3 (0001) on YSZ (111) substrates using Pulsed Laser Deposition. In-plane XRD and RHEED
study confirms the existence of six-fold symmetry in YbFeO3 thin films, consistent with the proposed hexagonal structure. The epitaxial orientation is found
to be h-YbFeO3 (100)||YSZ(11-2). We have studied magnetic properties of h-YbFeO3 /YSZ thin films using SQUID, neutron diffraction and X-ray Circular
Magnetic Dichroism (XMCD). SQUID study of h-YbFeO3 /YSZ thin films show emergence of out-of-plane magnetic moment at 140 K, possibly due to spin
canting resulting from Dzyaloshinskii-Moriya interaction. This ferromagnetic transition is consistent with our temperature dependent neutron diffraction study
where appearance of the forbidden (purely magnetic) (101) peak marks a magnetic transition around 150 K while the intensity of the nuclear (144) peak
remains unaltered. In addition, SQUID and XMCD studies at low temperatures clearly indicate that Yb 3+ ions carry a much lower magnetic moment than the
previously reported values.
1 This research used CORELLI beamline at SNS, ORNL. The project was supported by the NSF, DMR under Award DMR-1454618.
12:27PM F43.00005 Effects of biaxial strain on the improper multiferroicity in h-LuFeO3 films1
, XIAOSHAN XU, KISHAN SINHA, Univ of Nebraska - Lincoln, YUBO ZHANG, Temple University, XUANYUAN JIANG, Univ of Nebraska - Lincoln, XIAO
WANG, Bryn Mawr College, XIAOZHE ZHANG, Univ of Nebraska - Lincoln, PHILIP RYAN, JONG-WOO KIM, Argonne National Lab, JOHN BOWLAN,
DMITRY YAROTSKI, Los Alamos National Lab, YUELIN LI, ANTHONY DICHIARA, Argonne National Lab, XUEMEI CHENG, Bryn Mawr College, XIFAN
WU, Temple University Elastic strain is potentially an important approach in tuning the properties of the improperly multiferroic hexagonal ferrites, the
details of which have however been elusive due to the experimental difficulties. Employing the method of restrained thermal expansion, we have studied the
effect of isothermal biaxial strain in the basal plane of h-LuFeO3 (001) films. The results indicate that a compressive biaxial strain significantly enhances the
ferrodistortion, and the effect is larger at higher temperatures. The compressive biaxial strain and the enhanced ferrodistortion together, cause an increase in
the electric polarization and a reduction in the canting of the weak ferromagnetic moments in h-LuFeO3, according to our first principle calculations. These
findings are important for understanding the strain effect as well as the coupling between the lattice and the improper multiferroicity in h-LuFeO3.
1 This
work was supported by the NSF DMR-1454618, Air Force OSR FA9550-13-1-0124, and used Facilities in the Advance Photon Source at the
Argonne National Lab.
12:39PM F43.00006 Effects of Electric Field on the magnetic structure of multiferroic

(Sm,Bi)FeO3 films , WILLIAM RATCLIFF, COLIN HEIKES, NIST Center for Neutron Research, National Institute of Standards and Technology,
Gaithersburg, Maryland 20899, USA, XIAOHANG ZHANG, ICHIRO TAKEUCHI, Department of Materials Science and Engineering, University of Maryland,
College Park, MD 20424 BiFeO3 is a multiferroic, which is ordered at room temperature. In this compound, the magnetic and ferroelectric domains are
coupled and magnetic domains can be switched with an electric field [1]. It has recently been found that doping Sm onto the Bi site drives the system from
rhombohedral to orthorhombic ordering [2]. Near the phase boundary, application of an electric field can drive the material between the two structures. We
found that the magnetic structure [4] is different across the boundary. In this talk, I share recent neutron diffraction results on the magnetic structure of
(Sm,Bi)FeO3 thin films under electric field. [1] T. Zhao, A. Scholl, F. Zavaliche, K. Lee, M. Barry, A. Doran, M. P. Cruz, Y. H. Chu, C. Ederer, N. A. Spaldin,
R. R. Das, D. M. Kim, S. H. Baek, C. B. Eom, and R. Ramesh, Nature Materials 5, 823 (2006). [2] Daisuke Kan, Ching-Jung Cheng, Valanoor Nagarajan,
Ichiro Takeuchi 110, 014106 (2011) [3] Daisuke Kan, Lucia Palova, Varatharajan Anbusathaiah, Ching Jung Cheng, Shigehiro Fujino, Valanoor Nagarajan, Karin
M. Rabe, Ichiro Takeuchi, Adv. Funct. Mater. 20, 1108 (2010). [4] Shingo Maruyama, Varatharajan Anbusathaiah, Amy Fennell, Mechthild Enderle, Ichiro
Takeuchi, William D. Ratcliff, APL Mater. 2, 116106 (2014).
12:51PM F43.00007 Neutron diffraction and reflectometry measurements of the magnetic

structure of BiFeO3 /Lax Bi1x FeO3 superlattices , COLIN HEIKES, NIST - Natl Inst of Stds & Tech , JULIA MUNDY, University
of California: Berkeley, ZHE WANG, Cornell University, R. RAMESH, University of California: Berkeley, DARRELL SCHLOM, Cornell University, WILLIAM
RATCLIFF, NIST - Natl Inst of Stds & Tech We report the growth of BiFeO3 /Lax Bi1x FeO3 superlattices as well as the results of neutron diffraction
and reflectometry measurements of the magnetic structure of these films. We have synthesized these superlattice films using reactive oxygen molecular
beam epitaxy (MBE) with a variety of La-doping concentrations in the La-doped BiFeO3 layers. We have made a range of films of the structure y*[
n*BiFeO3 /m*Lax Bi1x FeO3 ]/substrate where n is the number of unit cells of BiFeO3, m is the number of unit cells of Lax Bi1x FeO3 , x is the La doping
concentration, y is the number of superlattice repeats, and our substrate is either Nb:SrTiO3 (100), SrTiO3 (100), or TbScO3 (110). X-ray diffraction and TEM
measurements illustrate the high crystal quality of these films with this growth technique. We have performed both diffraction and reflectometry measurements
at the NCNR at NIST. Our neutron diffraction measurements show an unusual magnetic field dependence of the magnetic structure for certain combinations
of n, m, x, y, and substrate choice.
1:03PM F43.00008 Electronic Excitations and Optical Properties of RFeO3 (R = Lu and Yb)
Thin Films1 , RAM RAI, DEVLIN MCKENNA, CAITLIN HORVATITS , JULIANNA DU HART , Physics Department, SUNY Buffalo State, 1300
Elmwood Ave, Buffalo, NY 14222 We present structural, electronic, and optical properties of multiferroic RFeO3 (R = Lu and Yb) thin films, deposited
on single crystal sapphire and YSZ substrates under the various growth conditions using RF Magnetron Sputtering. Growth temperature and annealing are
found to be critical to stabilize hexagonal RFeO3 thin films. Based on the X-ray diffraction data, annealing above 900 0 C has been found to change the
crystal structure of RFeO3 from a metastable hexagonal to an orthorhombic structure. Optical spectroscopy in the 0.5-6.5 eV range has been used to study
the optical and electronic excitations of the RFeO3 thin films. The electronic excitations dominated by Fe d to d on-site as well as O 2p to Fe 3d, R 6s,
and R 5d charge-transfer transitions for hexagonal and orthorhombic RFeO3 are distinctly different, consistent with the excitations from the FeO5 and FeO6
building blocks for hexagonal and orthorhombic RFeO3 , respectively. Further, the optical spectra exhibit strong temperature dependence with an anomaly at
the magnetic transition, indicating a structural distortion. Well also present the magnetic measurements data on the RFeO3 thin films.
1 National Science Foundation (DMR-1406766)
1:15PM F43.00009 Strain control of cationic distribution and magnetism in Bi4 Ti3 O12 -BiFeO3
composite thin films1 , CHANG HEE SOHN, DONGKYU LEE, XIANG GAO, HO NYUNG LEE, Oak Ridge National Lab Advancing synthesis
science, i.e., knowing not only what kinds of materials are needed, but also how to realize them, is highly desirable to effectively develop materials with novel
functionalities and/or desired physical properties. Here, by using pulsed laser epitaxy, we experimentally examine a recent theoretical prediction [A. Y. Birenbaum
and C. Ederer, Appl. Phys. Lett. 108, 082903 (2016)] on controlling the cationic distribution of magnetic Fe and relevant magnetism in Bi4Ti3O12-BiFeO3
(BTFO) by strain engineering. Bulk Bi4Ti3O12-BiFeO3 (BTFO) is known as a ferroelectric and canted antiferromagnetic material with the layered Aurivillius
structure, where Ti and Fe ions are rather randomly distributed. Recently, the above-mentioned density functional theory calculations showed a possibility of
site-specific substitution of Fe for Ti by epitaxial strain. This site preference of magnetic Fe ions is expected to control the magnetism. We have epitaxially
designed BTFO films on various perovskite substrates in order to control the sign and degree of strain. Detailed studies on identifying strain control of the
cationic distribution and magnetism were performed and will be presented based on results from x-ray diffraction, atomic-resolution scanning transmission
electron microscopy/electron energy loss spectroscopy, and various magnetic measurements.
1:27PM F43.00010 Giant Piezoelectricity Driven Magnetoelectric Coupling in a Multiferroic

Heterostructure Membrane , J. IRWIN, M. S. RZCHOWSKI, Univ of Wisconsin, W. J. MAENG, S. LINDEMANN, A. BREWER, J.
FREDERICK, J. GIENKIE, T-H. KIM, C.-B. EOM, Dept of Mat. Sci. and Engr., Univ of Wisconsin Ferromagnets coupled by strain to piezoelectrics
form a promising paradigm for creating useful magnetic devices controlled by electric fields. Such control has been demonstrated in bulk materials. However,
in thin films the piezoresponse of the ferroelectric is reduced by substrate clamping. Here we prepared ferromagnetic thin films on freestanding ferroelectric
P b(M g1/3 N b2/3 O3 P bT iO3 (PMN-PT) membranes. Using spatially resolved MOKE magnetometry, we demonstrated the rotation of the in-plane magnetic
anisotropy of the ferromagnetic films upon the application of electric potentials less than 10 V. The magnetoelectric coupling coefficients of the devices were
about 107 s/m at room temperature.
1:39PM F43.00011 Engineering the ferroic orders at BiFeO3 /La0.67 Sr0.33 MnO3 interfaces , ER-
JIA GUO, Oak Ridge National Laboratory, JONATHAN PETRIE, PG Research, MANUEL ROLDAN, KAUST, QIAN LI, RYAN DESAUTELS, TIMOTHY
CHARLTON, ANDREAS HERKLOTZ, JOHN NICHOLS, Oak Ridge National Laboratory, JOHN FREELAND, Argonne National Laboratory, SERGEI KALININ,
HO NYUNG LEE, Oak Ridge National Laboratory, MICHAEL FITZSIMMONS, Argonne National Laboratory Artificially engineered heterostructures enable
new functionalities that cannot be realized from the individual constituents. Utilizing the external stimulations, like strain and electrostatic doping, gives a good
handle to investigate the ferro-orders in multiferroic hybrids. In this talk, we first show the ferroelectric switching dynamics of BiFeO3 (BFO) capacitors can
be effectively controlled by applying in-situ reversible controlled strain through a piezoelectric substrate. The domain dynamics under different strain states are
studied using a piezoresponse force microscopy (PFM). The velocity of ferroelastic domain walls can be reversibly changed by more than one order of magnitude
through simply modulating the strain of the order of 0.1%. In the second part of the talk, we will report a ferromagnetic state is observed in the entire BFO
layers, sandwiched between two manganite layers. While the BFO ultrathin layers maintain a good ferroelectric property, both polarized neutron reflectometry
and x-ray magnetic circular dichroism reveal that the spin state of BFO is anti-parallel to the magnetization of LSMO. We attribute the novel ferromagnetic
state of BFO is related to the electronic orbital reconstruction at the interfaces.
1:51PM F43.00012 Fabrication and characterization of ferroelectric-ferromagnetic heterostruc-

tures BZT-BCT/LSMO/LAO using pulsed laser deposition , MD ABDULLAH AL MAMUN, ANTHONY PELTON, BITHI
PAUL, MAHMUD REAZ, HARIBHAU GHOLAP, KARTIK GHOSH, Missouri State Univ We report multiferroic properties of ferroelectric-ferromagnetic(FE-
FM) heterostructures using lead-free perovskite oxides 0.5Ba(Zr0.2 Ti0.8 )O3 -0.5(Ba0.7 Ca0.3 )TiO3 (0.5BZT-0.5BCT) and La0.7 Sr0.3 MnO3 (LSMO). The het-
erostructures 0.5BZT-0.5BCT/LSMO/LAO were fabricated by PLD. The epitaxial nature of the films has been established through XRD. The observation of
only (00l) peaks in the theta-2theta scan and small FWHM (0.11 degree) of the rocking curve performed at (002) peak indicates the quality of out-of-plane
alignment and the phi-scan provides the in-plane orientation. The polarization switching has been observed with a remnant polarization of 5 C/cm2 and
coercive field of 170kv/cm. A well-behaved room temperature M-H hysteresis loop has been observed for LSMO and 0.5BZT-0.5BCT/LSMO films indicating
the room temperature ferromagnetic behavior. Temperature-dependent magnetization of the films showed a paramagnetic to FM transition at about 360 K,
which agrees with the literature. Also, ferromagnetic resonance data support the static magnetization data obtained using SQUID magnetometer. This work is
supported by AFRL.
2:03PM F43.00013 Probing microwave absorption at periodic domain walls induced by domain
wall vibration , YEN-LIN HUANG, Department of Materials science and Engineering, National Chiao Tung University,, LU ZHENG2, Department
of Physics, University of Texas at Austin,, YING-HAO CHU, Department of Materials science and Engineering, National Chiao Tung University,, KEJI LAI,
Department of Physics, University of Texas at Austin, Multiferroic domain walls can serve as the building blocks for new generation electronics due to their
novel functionalities and the nature of fine feature and electrically controllable motion. In the last decades, researchers have shown that domain wall can exhibits
physical properties that would not be found in its parent domain, such as conductive or superconductive domain walls in insulating materials and ferromagnetic
domain walls in antiferromagnets. Here, we demonstrate an extraordinary microwave absorption induced by domain wall vibration at as-grown 1-D array of
charge neutral domain walls in BiFeO3 thin film with microwave impedance microscopy. The energy dispassion induced by domain wall vibration has been
simulated and supported by finite element analysis. In contrast to the charge neutral domain walls, the microwave absorption observed at charged domain walls
is attributed to the enhanced DC conductivity at the walls. Our observation deepens the understanding of microwave absorption behaviors at the domain wall
in BiFeO3 under a wide range of microwave frequency and might pave the way to next-generation RF devices.

Session F44 DMP: Dirac and Weyl Semimetals: STM 391 - Jiunhaw Chu, University of Washington
11:15AM F44.00001 Spectroscopic Visualization of Inversion and Time-Reversal Symmetry

Breaking Weyl Semi-metals1 , HAIM BEIDENKOPF, Weizmann Institute of Science, Rehovot 7610001, Israel A defining property of a
topological material is the existence of surface bands that cannot be realized but as the termination of a topological bulk. In a Weyl semi-metal these surface
states are in the form of Fermi-arcs. Their open-contour Fermi-surface curves between pairs of surface projections of bulk Weyl cones. Such Dirac-like bulk
bands, as opposed to the gapped bulk of topological insulators, land a unique opportunity to examine the deep notion of bulk to surface correspondence. We
study the intricate properties both of inversion symmetry broken and of time-reversal symmetry broken Weyl semimetals using scanning tunneling spectroscopy.
We visualize the Fermi arc states on the surface of the non-centrosymmetric Weyl semi-metal TaAs [R. Batabyal et al., Science Advances 2, e1600709 (2016)].
Using the distinct structure and spatial distribution of the wavefunctions associated with the different topological and trivial bands we detect the scattering
processes that involve Fermi arcs. Each of these imaged scattering processes entails information on the unique nature of Fermi arcs and their correspondence
to the topological bulk. We further visualize the magnetic response of the candidate magnetic Weyl semimetal GdPtBi in which the magnetic order parameter
is coupled to the topological classification.
1 EuropeanResearch Council (ERC-StG no. 678702, TOPO-NW), the Israel Science Foundation (ISF), and the United StatesIsrael Binational Science
Foundation (BSF)
11:51AM F44.00002 Unexpected Zero Bias Conductance Peak on the Topological Semimetal
Sb(111) , YAU CHUEN YAM, Harvard University and Univerisity of British Columbia, SHIANG FANG, PENGCHENG CHEN, Harvard University, MOHAM-
MAD HAMIDIAN, Harvard University and University of California, Davis, YANG HE, Harvard University, DILLON GARDNER, YOUNG LEE, Massachusetts
Institute of Technology, BERTRAND HALPERIN, Harvard University, JENNIFER HOFFMAN, Harvard University and Univerisity of British Columbia The
expected signature of the long-sought Majorana fermion in a heterostructure of a superconductor and a topological material is a zero bias conductance peak
(ZBCP). We use scanning tunneling microscopy (STM) to image the cleaved surface of the topological semimetal antimony (Sb), whose long surface-state
lifetime and small critical thickness make it a good candidate for building such heterostructures. Its bilayer crystal structure is expected to cleave between
bilayers, however we observed step heights corresponding to the intra-bilayer distance, indicating the presence of a broken bilayer on some terraces. The dI/dV
spectra observed on these abnormal terraces are quite different from the usual Sb spectra and there is a pronounced ZBCP. Using quasiparticle interference
imaging, Landau level spectroscopy and density functional theory, we found that the ZBCP originates from a van Hove singularity in the band structure due to
the broken layer. We acknowledge funding from the National Science Foundation grant DMR-1410480 and the Canada Excellence Research Chair program.
12:03PM F44.00003 Temperature-driven Topological Phase Transition in MoTe2 , AYELET NOTIS
BERGER, ERICK ANDRADE, ALEX KERELSKY, Columbia University, SANG-WOOK CHEONG, Rutgers University, JIAN LI, B. ANDREI BERNEVIG,
Princeton University, ABHAY PASUPATHY, Columbia University The discovery of several candidates predicted to be weyl semimetals has made it possible
to experimentally study weyl fermions and their exotic properties. One example is MoTe2 , a transition metal dichalcogenide. At temperatures below 240 K
it is predicted to be a type II Weyl semimetal with four Weyl points close to the fermi level. As with most weyl semimetals, the complicated band structure
causes difficulty in distinguishing features related to bulk states and those related to topological fermi arc surface states characteristic of weyl semimetals.
MoTe2 is unique because of its temperature-driven phase change. At high temperatures, MoTe2 is monoclinic, with trivial surface states. When cooled below
240K, it undergoes a first order phase transition to become an orthorhombic weyl semimetal with topologically protected fermi arc surface states. We present
STM and STS measurements on MoTe2 crystals in both states. In the orthorhombic phase, we observe scattering that is consistent with the presence of the
Fermi-arc surface states. Upon warming into the monoclinic phase, these features disappear in the observed interference patterns, providing direct evidence of
the topological nature of the fermi arcs in the Weyl phase
12:15PM F44.00004 Electronic properties of two inequivalent surfaces in MoTe2 studied by

quasi-particle interference1 , DAVIDE IAIA, YAN SHICHAO, VIDYA MADHAVAN , Department of Physics, University of Illinois MoTe2
has received renewed interest due to its topological properties. At a temperature below 250 K, MoTe2 is a type II Weyl semimetal hosting three-dimensional
(3D) linearly dispersing states with well defined chirality. Nodes in this 3D dispersion are called Weyl points. Weyl points of opposite chirality are expected to
be connected by topologically protected Fermi arcs. In this talk we discuss low temperature scanning tunneling microscopy studies of the electronic structure of
MoTe2 . The electronic properties are studied using quasi-particle interference technique which allows us to resolve Fermi arcs features and to clearly distinguish
between two inequivalent MoTe2 surfaces. Our results provide important contributions to further our understanding of the electronic properties of this new and
exotic class of materials.
1 National Science Foundation (NSF)
12:27PM F44.00005 Scanning Tunneling Microscopic investigation of a type-II Weyl semimetal

surface1 , HAO ZHENG, Princeton Univ, SHUANG JIA, International Center for Quantum Materials, School of Physics, Peking University, China
Collaborative Innovation Center of Quantum Matter, Beijing,100, HSIN LIN, Centre for Advanced 2D Materials and Graphene Research Centre, National
University of Singapore, 6 Science Drive 2, Singapore 117546, M ZAHID HASAN, Laboratory for Topological Quantum Matter and Spectroscopy (B7),
Department of Physics, Princeton University, Princeton, New Jersey 08544, USA Recent discovery of type-I Weyl fermions has generated a flurry of new
research directions in topological materials. The crystal symmetry and spin-orbit-coupling induced tilting of the Weyl cone can lead to strong violation (type-II)
of Lorentz invariance in a condensed matter system. In this talk, we will present the atomic resolution scanning tunneling spectro-microscopic investigation on
a single-crystalline type-II Weyl semimetal Mox W1x Te2 for the first time. Interesting type-II Weyl Fermion and topological Fermi arc related physics will be
discussed
1 Weare supported by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4547 and U.S. National Science Foundation
(NSF) Grant No. NSFDMR-1006492.
12:39PM F44.00006 Scanning Tunneling Microscopy Study on Dirac Nodal-line Semimetal

ZrSiS , CHIH-CHUAN SU, Institute of Physics, Academia Sinica, Nankang, Taipei 11529, Taiwan, SYU-YOU GUAN, TZU-CHENG WANG, Department
of Physics, National Taiwan University, Taipei 10617, Taiwan, RAMAN SANKAR, Institute of Physics, Academia Sinica, Nankang, Taipei 11529, Taiwan,
GUANG-YU GUO, Department of Physics, National Taiwan University, Taipei 10617, Taiwan, FANGCHENG CHOU, Center for Condensed Matter Sciences,
National Taiwan University, Taipei 10617, Taiwan, CHIA-SENG CHANG, TIEN-MING CHUANG, Institute of Physics, Academia Sinica, Nankang, Taipei 11529,
Taiwan The discovery of 3D Dirac nodal-line protected by non-symmophic symmetry in ZrSiS family has been reported by angle resolved photoemission
spectroscopy (ARPES) and quantum oscillation measurements. ZrSiS also exhibits a butterfly shaped titanic angular magnetoresistance and strong Zeeman
splitting in quantum oscillation. These observations with its layered crystal structure make the ZrSiS family an interesting candidate to understand the novel
properties of the nodal-line semimetals. Here, we study the electronic structures of the single crystal ZrSiS by using spectroscopic-imaging scanning tunneling
microscope at T= 4.2K. Our quasiparticle scattering interference imaging reveals the characteristic wave vectors with linear dispersion from Dirac line nodes
in the bulk and its surface states. Our results are in excellent agreement with the first principle calculation, and also in consistent with ARPES and quantum
oscillation measurements.
12:51PM F44.00007 Spectroscopic imaging scanning tunneling microscopy of a Dirac line node
material ZrSiS , LIHUI ZHOU, QINGYU HE, RAQUEL QUEIROZ, ANDREAS GRNEIS, ANDREAS SCHNYDER, CHRISTIAN AST, LESLIE SCHOOP,
HIDE TAKAGI, ANDREAS ROST, Max Planck Institute for Solid State Research 3D Dirac materials are an intensive area of current condensed matter
research. The related Dirac line node materials have come into focus due to many shared properties such as unconventional magneto-transport and the potential
to host topologically nontrivial phases. ZrSiS is one of the first discovered materials of this new family, hosting a nodal line and an unconventional surface state
[1]. Spectroscopic imaging scanning tunneling microscopy (SI-STM) detects quasiparticle interference and has been extensively used to study the scattering
mechanism and the band structures of exotic materials with high energy resolution at the atomic scale. Here in this presentation, we report the investigation
of ZrSiS by SI-STM at the atomic scale, in combination with DFT calculations. We succeeded in visualizing the Dirac nodal line both in real and momentum
space, adding key pieces of evidences confirming the existence of a nodal line in this material and highlighting its exceptional properties. The breaking of a
non-symmorphic symmetry at the surface induces an unusual surface state whose dispersion was mapped. In particular, we observed spectroscopic signatures
of a type-II Dirac fermion hosted by the surface state. Our data as seen by SI-STM has impact beyond ZrSiS providing crucial insights into the properties of
Dirac line node materials in particular and non-symmorphic crystals in general. [1] Leslie Schoop et al., Nature Commnunications DOI: 0.1038/ncomms11696
1:03PM F44.00008 Quasiparticle interference mapping of ZrSiS1 , MICHAEL LODGE, MD MOFAZZLE HOSEN,
MADHAB NEUPANE, MASA ISHIGAMI, University of Central Florida, GUOQING CHANG, BAHADUR SINGH, HSIN LIN, National University of Singapore,
BENT WEBER, JACK HELLERSTEDT, MARK EDMONDS, MICHAEL FUHRER, Monash University, DARIUSZ KACZOROWSKI, Polish Academy of Sciences
The emergent class of 3D Dirac semimetals presents intriguing new systems in which to study the rich physics of the robust, topologically-protected
quasiparticles hosted within their bulk. For example, in nodal-line Dirac semimetals, the conductance and valence bands meet along a closed loop in momentum
space and disperse linearly in the vicinity of the resultant line node. This results in novel scattering phenomena, owing to the unique Fermi surfaces and scattering
selection rules of these systems. Here, we have performed scanning tunneling microscopy and spectroscopy of ZrSiS, one such nodal-line Dirac semimetal, at 4.5
K. We have visualized quasiparticle scattering using differential conductance mapping. In conjunction with numerical modeling, we identify at least six allowed
scattering vectors in the material, which gives insight into the scattering selection rules of these novel materials.
1 This
work is based upon research supported by the National Science Foundation under Grant No. 0955625 (MSL and MI) and Fellowship No. 1614303
(MSL), and by the Australian Research Council under DECRA Fellowship No. DE160101334 (BW).
1:15PM F44.00009 Identifying the Dirac line node in the 3D semimetal ZrSiS1 , BENT WEBER,
Monash University, MICHAEL S LODGE, University of Central Florida, GUOQING CHANG, BAHADUR SINGH, National University of Singapore, JACK
HELLERSTEDT, MARK EDMONDS, Monash University, DARIUSZ KACZOROWSKI, Polish Academy of Sciences, MD MOFAZZEL HOSEN, MADHAB
NEUPANE, University of Central Florida, HSIN LIN, National University of Singapore, MICHAEL S FUHRER, Monash University, MASA ISHIGAMI, University
of Central Florida With the advent of novel topological phases of matter, 3D Dirac semimetals are emerging as classes of materials which promise topological
protection of electronic states within their bulk. In line-nodal Dirac semimetals in particular, the conductance and valence bands touch along a closed loop in
momentum space, giving rise to predictions of exotic states at their surface such as Dirac line node arcs and spin vortex rings. However, in many compounds
including ZrSiS the line node itself is located above the Fermi energy, which makes it inherently inaccessible to experimental techniques such as angle-resolved
photoemission spectroscopy (ARPES). Here we employ quasiparticle interference (QPI) spectroscopy at 4.5K in combination with numerical modelling as
complementary techniques to ARPES, allowing us to identify the position of the Dirac line node and the Dirac dispersion hundreds of meV into the conduction
band.
1 BWacknowledges an ARC DECRA Fellowship (DE160101334). MI and MSL acknowledge NSF Grant No. 0955625 and Fellowship No. 1614303
(EAPSI).
1:27PM F44.00010 Atomically Resolved STM Characterization of the 3-D Dirac Semimetal
Cd3 As2 , CHRISTOPHER BUTLER, YI TSENG, Dept. of Physics, National Taiwan University, CHENG-RONG HSING, IAMS, Academia Sinica, YU-MI
WU, Dept. of Physics, National Taiwan University, RAMAN SANKAR, CCMS, National Taiwan University, MEI-FANG WANG, Dept. of Physics, National
Taiwan University, CHING-MING WEI, IAMS, Academia Sinica, FANG-CHENG CHOU, CCMS, National Taiwan University, MINN-TSONG LIN, Dept. of
Physics, National Taiwan University Dirac semimetals such as Cd3 As2 are a recently discovered class of materials which host three-dimensional linear
dispersion around point-like band crossings in the bulk Brillouin zone, and hence represent three-dimensional analogues of graphene. This electronic phase is
enabled by specific crystal symmetries: In the case of Cd3 As2 , a C4 rotational symmetry associated with its peculiar corkscrew arrangement of systematic Cd
vacancies. Although this arrangement underpins the current crystallographic understanding of Cd3 As2 , and all its theoretical implications, it is strangely absent
in surface microscopic investigations reported previously. Here we use a combined approach of scanning tunneling microscopy and ab initio calculations to show
that the currently held crystallographic model of Cd3 As2 is indeed predictive of a periodic zig-zag superstructure at the (112) surface, which we observe in
scanning tunneling microscopy images. This helps to reconcile the current state of microscopic surface observations with the prevailing crystallographic and
theoretical models.
1:39PM F44.00011 Visualizing Fermi arcs by their weakly bound wave function in the Weyl
semimetal TaAs , NOAM MORALI, RAJIB BATABYAL, NURIT AVRAHAM, Weizmann Institute of Science, YAN SUN, MARCUS SCHMIDT,
CLAUDIA FELSER, Max Planck Institute for Chemical Physics of Solids, ADY STERN, Weizmann Institute of Science, BINGHAI YAN, Max Planck Institute
for Chemical Physics of Solids, HAIM BEIDENKOPF, Weizmann Institute of Science The topological nature of Weyl semimetals guarantees the existence
of surface Fermi arc states. The surface of tantalum arsenide, similar to that of other members of the Weyl semimetal class, hosts non-topological bands that
obscure the exploration of the Fermi arc states. We use the spatial structure of the surface states wave function visualized by scanning tunneling microscopy
to distinguish and characterize the surface Fermi arc bands [1]. The trivial states have a complex structure within the unit cell, which further evolves in the
presence of an external magnetic field. In contrast, the Fermi arc wave function is essentially plane-wave like. It is weakly affected by the surface potential and
thus spreads rather uniformly within the unit cell. We obtain these results using an analysis technique, based on the role of the Bloch wave function in shaping
quantum electronic interference patterns. It thus carries broader applicability to the study of other electronic systems and other physical processes.
Batabyal, Rajib; Morali, Noam; Avraham, Nurit; Sun, Yan; Schmidt, Marcus; Felser, Claudia; Stern, Ady; Yan, Binghai; Beidenkopf, Haim (2016). Visualizing
Weakly Bound Surface Fermi Arcs and Their Correspondence to Bulk Weyl Fermions. Science Advances. 2:e1600709.
1:51PM F44.00012 Superconducting Topological Surface States in Noncentrosymmetric Bulk

Superconductor PbTaSe2 , TIEN-MING CHUANG, Institute of Physics, Academia Sinica, SYU-YOU GUAN, Department of Physics, National
Taiwan University, PENG-JEN CHEN, Nano Science and Technology Program, Taiwan International Graduate Program, MING-WEN CHU, Center for Condensed
Matter Sciences, National Taiwan University, RAMAN SANKAR, Institute of Physics, Academia Sinica, FANGCHENG CHOU, Center for Condensed Matter
Sciences, National Taiwan University, HORNG-TAY JENG, Department of Physics, National Tsing Hua University, CHIA-SENG CHANG, Institute of Physics,
Academia Sinica The search for topological superconductors (TSCs) is one of the most exciting problems in condensed matter systems. Within each vortex
core of TSCs, there exist the zero energy Majorana bound states, which are predicted to exhibit non-Abelian statistics and to form the basis of the fault-tolerant
quantum computation. So far, no stoichiometric bulk material exhibits the required topological surface states (TSSs) at EF combined with fully gapped bulk
superconductivity. Here, we report atomic scale visualization of the TSSs of the noncentrosymmetric superconductor, PbTaSe2. Our quasiparticle scattering
interference imaging shows two TSSs with a Dirac point at E1.0eV, of which the inner TSS and partial outer TSS cross EF , on the Pb-surface of this fully
gapped superconductor. Our results reveal PbTaSe2 as a promising candidate as a TSC.
2:03PM F44.00013 Band alignment and bending in Dirac semimetal Na3 Bi thin films on Al2 O3
substrates1 , KYUNGWHA PARK, JOHN VILLANOVA, Virginia Tech Dirac semimetals Na3 Bi and Cd3 As2 are interesting due to topologically protected
degenerate Weyl nodes with linear dispersions at the Fermi level and topological Fermi-arc surface states. Recently, thin films of Na3 Bi have been epitaxially
grown on Al2 O3 substrates and their electron transport properties have been measured. However, the interfaces between the Dirac semimetal films and the
substrates have not been characterized yet. Here we investigate electronic and topological properties of thin Na3 Bi films on Al2 O3 substrates near the Fermi
level, by using density-functional theory with spin-orbit coupling. We also discuss effects of band alignment and band bending on the electronic and topological
properties and compare with experimental data.
1 National Science Foundation grant No DMR-1206354 and SDSC under DMR060009N

Session F45 DMP GMAG: Realization of Kitaev Chain 392 -
11:15AM F45.00001 Kitaev model with quantum dot chains I: Andreev transport , ZHAOEN SU,
HAO WU, University of Pittsburgh, MORA HOCEVAR, Universite Grenoble Alpes; CNRS, Institut Neel, DIANA CAR, Eindhoven University of Technology,
SEBASTIEN PLISSARD, LAAS CNRS, Universite de Toulouse, ERIK BAKKERS, Eindhoven University of Technology; Delft University of Technology, SERGEY
FROLOV, University of Pittsburgh Chains of quantum dots in semiconductor nanowires can be used to emulate important one-dimensional Hamiltonians
such as the topological p-wave superconductor. We build a coupled triple dot chain in an InSb nanowire where each dot is tuned to be strongly coupled to
a superconducting NbTiN lead. We use an array of closely spaces bottom gates to tune the Andreev bound states in each dot and observe Andreev state
hybridization. We measure transport through Andreev bound states on individual dots, dot pairs and through the triple dot. We explore the influence of Coulomb
energy on the Andreev spectra of the chains.
11:51AM F45.00002 Kitaev model with quantum dot chains II: zero bias peaks , HAO WU, ZHAOEN SU,
University of Pittsburgh, MORA HOCEVAR, Universite Grenoble Alpes; CNRS, Institut Neel, DIANA CAR, Eindhoven University of Technology, SEBASTIEN
PLISSARD, LAAS CNRS, Universite de Toulouse, ERIK BAKKERS, Eindhoven University of Technology; Delft University of Technology, SERGEY FROLOV,
University of Pittsburgh We have implemented a triple dot chain in an InSb nanowire, with each dot strongly coupled to a separate superconducting NbTiN
lead thus defining a three-terminal device. We use magnetic fields which are parallel to the nanowire axis to study the field dependence of the Andreev bound
state resonances in electrical transport measurements. We observe zero bias peaks that appear at finite fields, as well as split peaks. By passing currents between
different pairs of electrodes, we identify which dots in the chains host the observed resonances. We explore the resonances in the context of Majorana bound
states, as well as considering supercurrents and trivial Andreev bound states.
12:03PM F45.00003 Spectroscopy of Majorana nanowires with quantum dots , RAMON AGUADO, CSIC
- Madrid, ELSA PRADA, Condensed Matter Physics Center (IFIMAC), Universidad Autonoma de Madrid, PABLO SAN-JOSE, CSIC - Madrid An interacting
quantum dot coupled to a superconducting contact is an artificial analogue of a quantum impurity in a superconductor. The physics of such hybrid device is
governed by the fermionic parity and spin of the two possible ground states, doublet or singlet (and their corresponding Shiba sub-gap excitations). Here we
generalise this paradigmatic model to the case where the superconductor becomes topological. Such a quantum dot-topological superconductor junction can
be experimentally realised by e. g. creating quantum dots at the end of epitaxial hybrid semiconductor-superconductor nanowires. We study the hybridisation
between Shiba states in the dot and Majoranas in the nanowire and show that specific and measurable spectral features arise from the interplay of these states.
Interestingly, these features are enough to fully characterise the spin structure of the Majorana wavefunction, the degree of Majorana non-locality and the
Majorana splitting. Apart from a full numerical analysis, all the relevant results are derived from a low-energy effective model, and are given in closed analytical
form. We conclude that quantum dots used to perform spectroscopy of a Majorana nanowire are a powerful probe into the quantum structure of Majorana
bound states.
12:15PM F45.00004 Majorana Fermion and bound states in the continuum on a cross-shaped
quantum dot hybrid structure1 , DAVID ZAMBRANO, JUAN PABLO RAMOS, PEDRO ORELLANA, Universidad Tecnica Federico Santa
Maria We show how transmission, differential conductance and density of states (DOS) behave when two superconductor/semiconductors topological
nanowires are placed next to the ends of a quantum-dot (QD) chain, where the central QD is attached to normal conductors leads. Results in a single
QD coupled to two Kitaev chains within the topological phase [1] and a T-shaped QD hybrid structure [2] suggest these kind of system are strong
candidates for qubits. We show how bound states in the continuum (BICs) arise as zero energy modes on conductance and DOS for different sets of sys-
tem parameters showing evidence of Majorana fermions, and we also study how they behave for different numbers (even/odd) of QD in the cross-shaped structure.
[1] L. S. Ricco, Y. Marques, F. A. Dessotti, R. S. Machado, M. de Souza, and A. C. Seridonio, Phys. Rev. B 93, 165116 (2016).
[2] Wei-Jiang Gong, Shu-Feng Zhang, Zhi-Chao Li, Guangyu Yi, and Yi-Song Zheng, Phys. Rev. B 89, 245413 (2014).
1 Theauthors acknowledge financial support from CONICYT, under Grant PAI-79140064, scholarship 21141034 and from FONDECYT, under Grant
1140571.
12:27PM F45.00005 Spin signature of Majorana zero modes in a Shiba chain1 , JIAN LI, ALI YAZDANI,
B. ANDREI BERNEVIG, Princeton University We propose as a robust and definite spin signature to distinguish Majorana zero modes from trivial Shiba
states accidentally tuned to zero energy due to strong local potential. This signature is rooted in two sum rules that dictate the distribution of spin densities in
a superconducting state with respect to a normal state, and can be straightforwardly detected with the spin-polarized scanning tunneling microscope technique
which implicitly takes advantage of these sum rules.
1 Theauthors acknowledge support from ONR Grant No. N00014-14-1-0330, ARO Grant No. MURI W911NF- 12-1-0461, NSF Grant No. DMR-1420541
(Princeton MRSEC).
12:39PM F45.00006 Orbital Picture of Yu-Shiba-Rusinov Multiplets1 , BENJAMIN W. HEINRICH, MICHAEL

RUBY, KATHARINA J. FRANKE, Fachbereich Physik, Freie Universitat Berlin, YANG PENG, FELIX VON OPPEN, Dahlem Center for Complex Quantum
Systems and Fachbereich Physik, Freie Universitat Berlin Magnetic impurities on an s-wave superconductor induce Yu-Shiba-Rusinov (YSR) bound states
within the excitation gap of the superconductor. Here, we investigate single manganese (Mn) atoms adsorbed on different surface orientations of superconducting
lead (Pb) and the nature of their YSR states. Depending on the adsorption site and surface, we detect a distinct number and characteristic patterns of YSR
states around the Mn atoms. We show that the YSR states inherit their properties from the Mn d levels, which are split by the surrounding crystal field [1]. The
periodicity of the long-range YSR oscillations allows us to identify a dominant coupling of the d states to the outer Fermi sheet of the two-band superconductor
Pb. The long-range and directional nature of the states are promising for the design of coupled adatom structures, which could bear topological phases.
[1] M. Ruby et al., Phys. Rev. Lett. 117, 186801 (2016).
1 We acknowledge funding by the Deutsche Forschungsgemeinschaft through Grant No. FR2726/4 and through collaborative research Grants No. Sfb
658, No. CRC 183, and No. SPP 1666, as well as by the European Research Council through Consolidator Grant NanoSpin.
12:51PM F45.00007 Topological Yu-Shiba-Rusinov chain in monolayer transition-metal

dichalcogenide superconductors1 , JUNHUA ZHANG, VIVEK AJI, University of California, Riverside Monolayers of transition-metal
dichalcogenides (TMDs) are two-dimensional materials whose low energy sector consists of two inequivalent valleys. The valence bands have a large spin
splitting due to lack of inversion symmetry and strong spin-orbit coupling. Furthermore the spin is polarized up in one valley and down in the other (in
directions perpendicular to the two-dimensional crystal). We focus on lightly hole-doped systems where the Fermi surface consists of two disconnected circles
with opposite spins. For both proximity induced and intrinsic local attractive interaction induced superconductivity, a fully gapped intervalley pairing state is
favored in this system, which is an equal superposition of the singlet and the m=0 triplet for the lack of centrosymmetry. We show that a ferromagnetically
ordered magnetic-adatom chain placed on a monolayer TMD superconductor provides a platform to realize one-dimensional topological superconducting state
characterized by the presence of Majorana zero modes at its ends. We obtain the topological phase diagram and show that the topological superconducting
phase is affected not only by the adatom spacing and the direction of the magnetic moment, but also by the orientation of the chain relative to the crystal.
1 This work is supported by ARO W911NF1510079.

1:03PM F45.00008 Approximating the Sachdev-Ye-Kitaev model with Majorana wires1 , AARON
CHEW, Caltech, ANDREW ESSIN, UC Davis, JASON ALICEA, Caltech The Sachdev-Ye-Kitaev (SYK) model describes a large collection of Majorana
fermions coupled via random, all-to-all four-fermion interactions. This model enjoys broad interdisciplinary interest because it provides a solvable realization of
holography in 0+1 dimensions, exhibits unusual spectral and thermodynamic properties, and shares deep connections to chaos and black holes. We propose a
solid-state implementation of the SYK Hamiltonian that employs quantum dots coupled to arrays of topological superconductors hosting Majorana end-states.
All-to-all four-Majorana couplings are mediated by interactions in the dot, while the randomness originates from disorder in the hoppings between the Majorana
modes and dot levels. Using perturbation theory and explicit numerics, we study the properties of the dot-wire array system under various experimental
conditions. Interestingly, our setup not only allows exploration of SYK physics, but also provides a controlled testbed for interaction effects on the topological
classification of fermionic phases.
1 Supported by the National Science Foundation (DMR-1341822), Institute for Quantum Information and Matter, and Walter Burke Institute at Caltech.
AC gratefully acknowledges support from the Dominic Orr Fellowship.
1:15PM F45.00009 Tunable topological superconductivity from a lattice of finite-size magnets ,

KIM POYHONEN, TEEMU OJANEN, Aalto Univ In this work we examine a system consisting of a square lattice of finite-size magnets on a two-dimensional
electron gas coupled to an s-wave superconductor. We find that the system supports a rich spectrum of topological phases, including several with large Chern
numbers. The advantages of the studied system are twofold: first, it is feasible to construct with pre-existing experimental setups; second, the system parameters
can be tuned after it has already been constructed, which enables fine-tuning the system into the desired topological phase.
1:27PM F45.00010 Impurity bound states in d-wave superconductors with subdominant order
parameters1 , MAHDI MASHKOORI, KRISTOFER BJORNSON, ANNICA BLACK-SCHAFFER, Uppsala University Single magnetic impurity induces
intra-gap bound states in conventional s-wave superconductors (SCs) but, in d-wave SCs only virtual bound states can be induced. However, in small cuprate
islands a fully gapped spectrum has recently been discovered [1,2]. In this work, we investigate the real bound states due to potential and magnetic impurities
in the two candidate fully gapped states for this system: the topologically trivial d + is-wave state and the topologically non-trivial d + id0 -wave (chiral d-wave
state). Using the analytic T-matrix formalism and self-consistent numerical tight-binding lattice calculations, we show that potential and magnetic impurities
create entirely different intra-gap bound states in d + is-wave and chiral d-wave SCs. Therefore, our results suggest that the bound states mainly depend on the
subdominant order parameter. Considering that recent experiments have demonstrated an access to adjustable coupling J [3], impurities thus offer an intriguing
way to clearly distinguish between the chiral d-wave and topologically trivial d + is-wave state. [1] Gustafsson, David, et al., Nat. Nanotechnol. 8, 25 (2013).
[2] Black-Schaffer, Annica M., et al., Phys. Rev. Lett. 110, 197001 (2013). [3] Hatter, Nino, et al. Nat., Comm. 6, 8988 (2015).
1 Thiswork was supported by Swedish Research Council, Swedish Foundation for Strategic Research, the Wallenberg Academy Fellows program and the
Goran Gustafsson Foundation. The computations were performed on resources provided by SNIC at LUNARC.
1:39PM F45.00011 Topological transition and topological number in an interacting number-

conserving Bose-Fermi mixture in one-dimensional lattices , KUEI SUN, Department of Physics, The University of Texas
at Dallas, Richardson, Texas 75080-3021, USA, Y.-H. CHAN, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan, CHING-KAI
CHIU, Department of Physics, University of Maryland, College Park, Maryland 20742-4111, USA We study topological properties of a Bose-Fermi mixture in
one-dimensional lattices, in which a boson is regarded as a composite particle of two spinless fermions. Under a mean-field approximation, our model exhibits
the same form as Kitaevs chain model of superconducting spinless fermions and can hence have symmetry-protected topological ground states hosting Majorana
fermions. Beyond the mean-field level, interactions naturally lead to many-body eigenstates of the system, and the total number conservation constrains the
fermion-number parity such that the even/odd ground-state degeneracy no longer exists. Topological characterization of such a many-body ground state thus
needs further investigation. Based on multiple signatures, we hereby report a finding of topological states and topological transitions in this model. We
also identify a topological number that is protected by inversion symmetry. Our work might have applications on characterizing topological states in various
many-body systems.
1:51PM F45.00012 Topological superfluidity with repulsive fermionic atoms in optical

superlattice1 , LEONID ISAEV, JOHANNES SCHACHENMAYER, JILA, NIST and Dept. of Physics, University of Colorado at Boulder, GERARDO
ORTIZ, Dept. of Physics, Indiana University at Bloomington, ANA MARIA REY, JILA, NIST and Dept. of Physics, University of Colorado at Boulder We
present a novel route to fermionic superfluidity in repulsive systems, that employs local kinetic-energy fluctuations as a pairing glue between the fermions.
In a system with two bands, one itinerant and one localized, we show how quantum fluctuations in the latter mediate an attractive interaction between the
itinerant fermions. In the spin-polarized case, this mechanism gives rise to a topological p-wave superfluid state in 1D, and a chiral px + ipy superfluid in 2D.
We derive an effective low-energy model and demonstrate stability of these states against charge-density wave formation and phase separation. We also propose
to observe this phenomenon with alkaline-earth atoms, e.g. Yb or Sr, in an optical superlattice, and discuss several probes for characterizing the topological
superfluid state, including momentum-resolved RF spectroscopy and an analog of the Edelstein magneto-electric effect.
1 Work supported NSF (PIF-1211914 and PFC-1125844), AFOSR, AFOSR-MURI, NIST and ARO individual investigator awards
2:03PM F45.00013 Fano-Feshbach resonances in multigap superconductors near electronic

topological transitions.1 , ANTONIO BIANCONI, RICMASS, Rome Int. Center for Materials Science Superstripes The unconventional
superconductivity where the chemical potential is tuned near electronic topological transitions, Lifshitz transitions, in multiband systems was first proposed for
striped textures in cuprate perovskites. This scenario is emerges in a large variety of superconducting heterostructures made of nanowires and atomic chains.
Near a Lifshitz transition a strongly interacting electron fluid shows a complex phase separation characterized by lattice, spin and charge inhomogeneity from
atomic to mesoscale range. Here we discuss experimental and theoretical features of this scenario in iron based superconductors and pressurized sulfur hydride.
In sulfur hydride by increasing pressure above 120 GPa the chemical potential is tuned to the electronic topological Lifshitz transition for the appearing of a new
Fermi surface pocket at Gamma. We discuss the physics of a Fano-Feshbach resonance triggering unconventional multigap superconductivity in this scenario.
This is characterized by pressure dependent isotope effect.and anti-resonance giving a suppression of the critical temperature if the pairing in the appearing
Fermi surface is in the BEC regime while the maximum critical temperature appears where the pairing in the appearing Fermi surface is in the BCS-BEC regime.
1 Superstripes onlus

Session F46 GQI: Continuous Measurements and Non-commuting Observables 393 - Alexander
Korotkov, University of California at Riverside
11:15AM F46.00001 Dynamics of simultaneously measured non-commuting observables1 , SHAY
HACOHEN-GOURGY2 , Quantum Nanoelectronics Laboratory, Department of Physics, University of California, Berkeley CA 94720, USA. In quantum
mechanics, measurement restores a classical notion of reality via collapse of the wavefunction, which yields a precisely defined outcome. On the other hand, the
Heisenberg uncertainty principle dictates that incompatible observables, such as position and momentum, cannot both take on arbitrarily precise values. But how
does a wavefunction evolve when two such quantities are probed simultaneously, and how does the uncertainty principle dynamically inhibit precise measurement
outcomes? We present a novel detection scheme that allows control over the measurement operators of multiple readout channels of a superconducting qubit.
We will show how the uncertainty principle governs the dynamics of the state by enforcing a lower bound on the measurement-induced disturbance, inhibiting
wavefunction collapse and consequently leading to persistent diffusion. We will also present the ramifications of this scheme in the context of quantum control
and metrology applications.
1 This work was supported by the Army Research Office and the Air Force Research Laboratory
2 Addition affiliation - Center for Quantum Coherent Science, University of California, Berkeley CA 94720, USA.
11:51AM F46.00002 Correlators in simultaneous measurement of non-commuting qubit ob-

servables , JUAN ATALAYA, University of California, Riverside, SHAY HACOHEN-GOURGY, LEIGH S. MARTIN, IRFAN SIDDIQI, University of Cali-
fornia, Berkeley, ALEXANDER N. KOROTKOV , University of California, Riverside We consider simultaneous continuous measurement of non-commuting
qubit observables and analyze multi-time correlators hi1 (t1 ) iN (tN )i for output signals i (t) from the detectors. Both informational (spooky) and phase
backactions from cQED-type measurements with phase-sensitive amplifiers are taken into account. We find an excellent agreement between analytical results
and experimental data for two-time correlators of the output signals from simultaneous measurement of qubit observables x and = x cos + y sin . The
correlators can be used to extract small deviations of experimental parameters, e.g., phase backaction and residual Rabi frequency. The multi-time correlators
are important in analysis of Bacon-Shor error correction/detection codes, operated with continuous measurements.
12:03PM F46.00003 Catching a quantum jump in mid-flight1 , Z.K. MINEV, S.O. MUNDHADA, E. ZALYS-
GELLER, S. SHANKAR, P. RHEINHOLD, L. FRUNZIO, R.J. SCHOELKOPF, Department of Applied Physics, Yale University, M. MIRRAHIMI, Yale Quantum
Institute, Yale University and INRIA Paris Rocquencourt, M.H. DEVORET, Department of Applied Physics, Yale University Quantum jumps provide a
fundamental manifestation of the interplay between coherent dynamics and strong continuous measurements. Interestingly, the modern theoretical vantage
point of quantum trajectories (Carmichael, 1993) suggests that the jump is not instantaneous, but rather smooth, coherent, and under the right conditions may
present a deterministic character. We revisit the original observation of quantum jumps in a V-type, three-level atom (Berquist, 1986; Sauter, 1986), in order
to deterministically catch the jump in mid-flight. We have designed and operated a V-type superconducting artificial atom with the 3 needed levels: G (for
Ground), B (for Bright), and D (for Dark). The atom is coupled to a continuously monitored microwave mode that can distinguish B from the manifold formed
by G and D, but without distinguishing G from D. We will present preliminary results showing how this experiment can be realized.
1 Work supported by: ARO, ONR, AFOSR and YINQE. Discussions with H. Carmichael are gratefully acknowledged.
12:15PM F46.00004 Suppressing systematic errors in weak measurements , SHENGSHI PANG, University
of Rochester, JOSE RAUL GONZALEZ ALONSO, TODD A. BRUN, University of Southern California, ANDREW N. JORDAN, University of Rochester
Noises are inevitable in real environments, and quantum systems are vulnerable to them, so it is vitally important to protect the quantum systems from noises
in quantum information tasks and correct the errors in quantum systems caused by noises. In this talk, we focus on the systematic error of weak-measurement-
based quantum metrology under decoherence. We obtain the systematic error of maximum likelihood estimation in general to the first-order approximation of a
small deviation in the probability distribution, and investigate the robustness of both standard weak measurement and postselected weak measurement against
systematic error. We find that, the systematic error of a weak measurement with the probe undergoing decoherence can be significantly reduced by postselecting
the system with a large weak value. This indicates another advantage of weak value amplification in enhancing the performance of parameter estimation by
weak measurements. The results are illustrated by an exact numerical simulation of decoherence arising from the coupling of the probe to a bosonic mode, and
compared to the first-order analytical results we obtain.
12:27PM F46.00005 Multiple Most Likely Paths in Diffusive Quantum Trajectories of Pure-
State Qubits1 , PHILIPPE LEWALLE, AREEYA CHANTASRI, ANDREW JORDAN, University of Rochester We examine most-likely paths (MLPs)
in the diffusive quantum trajectories for continuously-monitored pure-state qubits, obtained as extrema of a stochastic path integral. MLPs are expressed
as solutions to a Hamiltonian dynamical system. By considering the evolution of the Lagrange Manifold in the MLP phase space, we locate multiple-path
solutions (multipaths), mathematically analogous to optical caustics. We explicitly show how multipaths arise in two sample systems, including a qubit subject
to Rabi drive and continuous monitoring of one observable, and a qubit subject to simultaneous measurement of two non-commuting observables[1]. The
MLP phase-spaces for these systems include multipaths generated by different winding numbers about the Bloch sphere, and multipaths within elliptic periodic
islands. Experimental confirmation of multipaths in a continuously monitored fluorescing qubit system was recently found in collaboration with the Murch group
at Washington University. This work is an important step towards understanding how to use our MLP formalism to predict the onset of dynamical instabilities
in continuously-monitored quantum systems.
[1] S. Hacohen-Gourgy, L. S. Martin, E. Flurin, V. V. Ramasesh, K. B. Whaley, I. Siddiqi. Nature 538, 491-494 (2016).
1 This work is supported by NSF Grant DMR-1506081
12:39PM F46.00006 Information and energy transfer via fluorescence in superconducting cir-
cuits , BENJAMIN HUARD, Ecole Normale Superieure de Lyon Light emitted via fluorescence is associated with matter decaying in energy. This light
can be viewed both as an energy carrier and as a probe that carries information about the state of its emitter. When this information is lost, the fragile quantum
properties of the emitter are destroyed, resulting in decoherence. This talk will present a series of experiments that probe and use the information and the
energy conveyed by fluorescence in a superconducting circuit. On the information side, we have realized an experiment that reconstructs the diffusive quantum
trajectories of a superconducting qubit based on the heterodyne measurement of its fluorescence field. Going a step further, we have used that information to
stabilize any state of the qubit by feedback. On the energy side, we were able to demonstrate directly how the emitted power by a qubit depends on its quantum
state, hereby giving a textbook demonstration of the difference between spontaneous and stimulated emission. In the same lines, I will also present a new kind
of router that is able to transfer power between two ports, and whose transfer direction depends solely on the phase of a quantum superposition.
1:15PM F46.00007 Resonance fluorescence trajectories in superconducting qubit1 , MAHDI
NAGHILOO, DIAN TAN, PATRICK HARRINGTON, Washington University, St. Louis, PHILIPPE LEWALLE, ANDREW JORDAN, University of Rochester,
KATER MURCH, Washington University, St. Louis We employ phase-sensitive amplification to perform homodyne detection of the resonance fluorescence
from a driven superconducting artificial atom. Entanglement between the emitter and its fluorescence allows us to track the individual quantum state trajecto-
ries of the emitter. We analyze the ensemble properties of these trajectories by considering paths that connect specific initial and final states. By applying a
stochastic path integral formalism, we calculate equations of motion for the most likely path between two quantum states and compare these predicted paths
to experimental data. Drawing on the mathematical similarity between the action formalism of the most likely quantum paths and ray optics, we study the
emergence of caustics in quantum trajectoriessituations where multiple extrema in the stochastic action occur. We observe such multiple most likely paths in
experimental data and find these paths to be in reasonable quantitative agreement with theoretical calculations.
1 Supported by the John Templeton Foundation
1:27PM F46.00008 Simultaneous continuous measurement of non-commuting observables and

correlation in qubit trajectories , AREEYA CHANTASRI, ANDREW JORDAN, University of Rochester We consider the continuous
quantum measurement of two or more non-commuting observables of a single qubit. Examples are presented for the measurement of two observables which can
be mapped to two measurement axes on the Bloch sphere; a special case being the measurement along the X and Z bases. The qubit dynamics is described by
the stochastic master equations which include the effect of decoherence and measurement inefficiencies. We investigate the qubit trajectories, their most likely
paths, and their correlation functions using the stochastic path integral formalism[1]. The correlation functions in qubit trajectories can be derived exactly for a
special case and perturbatively for general cases. The theoretical predictions are compared with numerical simulations, as well as with trajectory data from the
transmon superconducting qubit experiments[2]. [1] Phys. Rev. A 92, 032125 (2015) [2] Nature, 538, 491 (2016)
1:39PM F46.00009 Continuous Quantum Measurement of Noncommunting Observables , MAICOL

OCHOA, University of Pennsylvania, WOLFGANG BELZIG, University of Konstanz, ABRAHAM NITZAN, University of Pennsylvania - Tel Aviv University
Quantum measurement techniques can potentially provide feedback control over quantum systems. In this work we explore the possibility of obtaining
simultaneous information on two noncommuting observables defining appropriate Kraus operators acting on a quantum system. We explore several options in
the form of such operators and specialize to the case of simultaneous measurement of position and momentum observables. The result of weak and strong
measurements are interpolated and continuous-in-time measurement of these observables is also described. This setting departs from previous approaches in
which it does not make assumptions on the nature of the measuring devices and concentrates on the mathematical form and the properties of the Kraus operator.
1:51PM F46.00010 Bacon-Shor code with continuous measurement of non-commuting opera-

tors , ALEXANDER N. KOROTKOV, JUAN ATALAYA, MOHAMMAD BAHRAMI, LEONID P. PRYADKO, University of California, Riverside We analyze
the four-qubit Bacon-Shor code with simultaneous continuous measurement of non-commuting gauge operators. Error syndrome in this case is monitored
via time-averaged cross-correlators of the output signals. We find the logical error rate and the termination rate for this quantum error detecting code for
several models of decoherence. The code operation is comparable to that of the four-qubit Bacon-Shor code using conventional projective measurements. An
advantage of the continuous-measurement implementation is the absence of time dependence in the code operation, with passive continuous monitoring of the
error syndrome.
2:03PM F46.00011 Continuous-time quantum walks as an efficient multi-qubit Toffoli gate ,

WASHMA ANWAR, DMITRY SOLENOV, St Louis University Non-local higher-energy auxiliary states have been successfully used to entangle pairs of qubits
in different quantum computing systems. Typically a longer-span non-local state or sequential application of few-qubit entangling gates are needed to produce a
non-trivial multiqubit gate. In many cases a single non-local state that spans over the entire system is difficult to use due to spectral crowding or impossible to
have. At the same time, many multi-qubit systems can naturally develop multiple non-local higher-energy states that span over few qubits each. We show that
continuous time quantum walks can be used to address this problem by involving multiple such states to perform local and entangling operations concurrently
and efficiently on many qubits. This introduces an alternative approach to multiqubit gate compression based on available physical resources. We will present
analytical and numerical results that demonstrate performance of such gates, focusing on multiqubit Toffoli gate operations.

Session F47 GMAG DMP FIAP: Spin-Orbit Torque I 394 - Guoqiang Yu, UCLA
11:15AM F47.00001 Spin-orbit interactions in thin magnetic films: from doping and interfaces
to transport and skyrmions1 , CHRISTOPHER MARROWS, University of Leeds The spin-orbit interaction is an inherent part of magnetism,
which links up the independent world of spins to the atomic lattice, thus controlling many functional properties of magnetic materials. In the widely used 3d
transition metal ferromagnetic films, the spin-orbit interaction is relatively weak, due to low atomic number, and to obtain strong spin-orbit effects it is necessary
to include heavy metals. Here we show that large spin-orbit effects can be obtained by two separate routes. First, it is possible to enhance and tune the
spin-orbit interaction by adding 5d platinum dopants into permalloy (Ni81 Fe19 ) thin films by a cosputtering technique. This is achieved without significant
changes of the magnetic properties, due to the vicinity of Pt to meeting the Stoner criterion for the ferromagnetic state. The spin-orbit interaction is investigated
by means of transport measurements (the anisotropic magnetoresistance and anomalous Hall effect), ferromagnetic resonance measurements to determine the
Gilbert damping, as well as by measuring the x-ray magnetic circular dichroism at the L3 and L2 x-ray absorption edges to reveal the ratio of orbital to spin
magnetic moments. It is shown that the effective spin-orbit interaction increases with Pt concentration within the 0%10% Pt concentration range in a way
that is consistent with theoretical expectations for all four measurements. Second, we show how placing Pt in atomic contact with an ultrathin Co layer leads
to strong spin-orbit-driven effects. As well as the well-known perpendicular magnetic anisotropy, a strong Dzyaloshinskii-Moriya interaction is induced, leading
to homochiral Neel domain walls and chiral skyrmion bubbles.
1 This
work was supported by EPSRC (Grants EP/I011668/1, No. EP/M024423/1, No. EP/I013520/1, and No. EP/J000337/1) and the EU FET-Open
MAGicSky project. Beamtime at the Advanced Light Source: U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
11:51AM F47.00002 Evidence for a common origin of spin-orbit torque and the Dzyaloshinskii-
Moriya interaction at a Py/Pt interface , ANDREW BERGER, ERIC EDWARDS, NIST, HANS NEMBACH, JUSTIN SHAW, Quantum
Electromagnetics Division, NIST, Boulder , ALEXY KARENOWSKA, Department of Physics, University of Oxford, Oxford, UK , MATHIAS WEILER, Walther-
Meissner- Institut, Bayerische Akademie der Wissenschaften, Garching, Germany , TOM SILVA, Quantum Electromagnetics Division, NIST, Boulder
Spin-orbit coupling (SOC) can drive non-equilibrium spin-charge conversion through the reciprocal processes of current-driven spin torque and spin precession-
driven current in ferromagnet/heavy metal (FM/HM) bilayers. Both damping-like and field-like spin-orbit torques (SOT) have been observed in the forward
process of current-driven SOT, but details of the underlying physics are still debated. SOC also underlies the equilibrium antisymmetric exchange coupling, a.k.a.
the interfacial Dzyaloshinskii-Moriya interaction (DMI). It was recently proposed that a Rashba Hamiltonian at FM/HM interfaces serves as a common origin
for both SOT and DMI, with a simple quantitative relation between the two. Here, we verify this relation by comparing inverse SOT (iSOT) measurements
with previous characterization of DMI via spin wave spectroscopy. To perform the iSOT measurements, we have developed a technique for quantitative vector
network analyzer ferromagnetic resonance to inductively detect the AC charge currents produced by spin-charge conversion processes in FM/HM bilayers. Our
findings reveal that Py/Pt bilayers exhibit both damping-like and field-like iSOT, consistent with the presence of inverse spin Hall effect and Rashba-Edelstein
effect, respectively.
12:03PM F47.00003 Switching of three-terminal MTJ devices by the giant spin Hall effect of
Pt alloys , MINH-HAI NGUYEN, SHENGJIE SHI, SRIHARSHA ARADHYA, ROBERT BUHRMAN, Cornell Univ Since the discovery of the large spin
Hall ratios of Pt, beta-Ta and beta-W, the spin Hall effect (SHE) in normal metallic systems has attracted a great deal of attention due to the broad scientific
interest in spin-orbit torques. In addition the high efficiency by which the SHE in such metals can convert an electrical current to a transverse spin current can
enable a wide range of spintronics applications, including the fast, reliable, low energy switching of three-terminal nanoscale magnetic tunnel junction (MTJ)
devices that has been recently demonstrated [1]. The performance of such three-terminal SHE devices is determined by the spin Hall ratio and resistivity of the
channel material, as well as by the demagnetization field and magnetic damping of the free ferromagnetic layer. Our earlier work [2] has shown that the spin
Hall ratio of Pt can be enhanced when it is alloyed with Hf, due to the intrinsic nature of the SHE in Pt. In this talk, we will discuss the low switching current,
nanosecond pulse switching speed and low write error rates of the three-terminal MTJ devices made with PtHf nano-channels. Our results suggest that further
improvement of the three-terminal MTJ structure is possible by engineering the bulk and interfacial properties of the spin Hall channel. [1] Aradhya et al. Nano
Letters 10, 5987 (2016)
[2] Nguyen et al. APL 108, 242407 (2016)
12:15PM F47.00004 Spin scattering in Pt and at its interfaces , RYAN FREEMAN, ANDREI ZHOLUD, SERGEI
URAZHDIN, Emory University, URAZHDIN GROUP TEAM We study spin transport in Pt utilizing current perpendicular-to-plane (CPP) giant magnetore-
sistance (GMR) in nanoscale Permalloy (Py)-based spin valves with Pt inserted in the nonmagnetic spacer. The spin diffusion length and interfacial spin flipping
coefficients are extracted from the dependence of GMR on the Pt thickness. We interpret our results in terms of two relevant spin scattering mechanisms:
the EY mechanism resulting in spin flipping due to orbital scattering, and the Dyakonov-Perel (DP) mechanism caused by spin precession around the effective
spin-orbit field. Our results are consistent with the published value of the spin diffusion length, showing the dominance of the EY mechanism, but show an
unexpected temperature dependence. We also measure GMR in the ballistic limit, where the Pt is made thinner than its mean free path. Anomalous temperature
dependence of the GMR of these samples is consistent with the observation of DP relaxation. Finally, the interfacial scattering is found to be significantly smaller
at Pt/Py interfaces than at Pt/Cu interfaces. We argue that DP relaxation is suppressed at Pt/Py interfaces, due to the dominance of the proximity-induced
effective exchange field.
12:27PM F47.00005 Switching symmetry of in-plane current induced spin orbit effects in -
W/Ta/CoFeB/MgO/Ta multilayers1 , AVYAYA JAYANTHI NARASIMHAM, State University of New York at Albany, MENG ZHU,
VINCENT LABELLA , SUNY Polytechnic Institute , Albany Spin-orbit coupling in metastable -W generates spin-orbit torques (SOT) strong enough
to flip the magnetic moment of an adjacent magnetic layer. In a magnetic tunnel junction (MTJ) stack these torques can be used to switch between high
and low resistive states. Inserting a 1 nm Ta insert-layer between the CoFeB and W induces PMA in these layers. -W(5)/Ta(1) channel and the adjacent
CoFeB/MgO/Ta layers are patterned into Hall bar and Hall cross structures. The effect of orthogonality between current and the external magnetic field will
be presented. A comparison between switching symmetries of current sweeps under constant external magnetic field Vs magnetic field sweeps under constant
current will be discussed.
1 SRC-NRI-INDEX -Spin Logic 2399.002
12:39PM F47.00006 First-principles calculations of Berry curvature for Tungsten metals and
compound1 , SONNY H. RHIM2 , University of Ulsan With rapid progress in spintronics, utilizing spin Hall effect or interface spin phenomena has
become highly demanding for practical applications with high interests. In this sense, calculation of spin Hall angle (SH ) or Berry curvature (z ) based on
first-principles calculations is of great significant in exploration for materials search. Here, we adapt the method proposed by previous work 3 , which has been
implemented in FLAPW method. As large spin Hall angle has been reported in tungsten 4 , calculations on tungsten metals - for bcc and A15 structure are
presented. Also results on WTe2 are shown further.
1 This research was supported by Creative Materials Discovery Program through the National Research Foundation of Korea (2015M3D1A1070465).
2 U. Wisconsin-Milwaukee
3 G. Y. Guo, S. Murakami, T.-W. Chen, and N. Nagaosa, Phys. Rev. Lett. 100, 096401 (2008).
4 Kai-Uwe Demasius and et al. Nat. Comm. 7, 10644 (2016).
12:51PM F47.00007 Spin orbit torques in W(O) based three terminal magnetic memory de-
vices. , JIE ZHANG, TIMOTHY PHUNG, CHIRAG GARG, CHARLES RETTNER, BRIAN. P HUGHES, SEE-HUN YANG, STUART. S.P PARKIN, IBM
Almaden Res Ctr Recently, there has been a large interest in using spin orbit torques to controllably manipulate the magnetic order parameter in several
promising magnetic memory devices such as racetrack memory and spin transfer torque MRAM. The efficient operation of such devices necessitates the finding
of materials which exhibit efficient conversion of charge currents to spin orbit torques. This is typically quantified by the so-called spin Hall angle. The most
efficient spin orbit torque generator to date based on the use of conventional metallic materials is W(O), wherein the effective spin hall angle is found to be
-0.5. Here, we explore the use of W(O) to manipulate magnetization in three terminal magnetic memory devices. We find, consistent with the large spin orbit
torques, observed in W(O), that the critical current required for switching a magnetic element is significantly smaller than compared to other metallic systems
such as Pt, -W, and Ta. Lastly, we shall discuss the technologically important high speed (ns time scale) switching dynamics in these devices and the role of
complex micromagnetic states upon the switching process.
1:03PM F47.00008 Giant Spin Hall Effect of the Thick -W: Temperature Study and Interface
Property1 , WENZHE CHEN, GANG XIAO, Brown Univ The high quality (thick t) -W/(1)CoFeB/(1.6)MgO/(1)Ta (in nanometer) with the robust
perpendicular magnetic anisotropy is obtained using the sputtering system. The XRD pattern and HRTEM has clearly shown the existence of the -phase.
The Electrical and magnetic properties are studied in the temperature range from 10K to 300K. By employing the spin Hall measurement with the aid of
ferromagnetic layer, we can calculate the spin Hall angle through the spin transfer torque. We report the largest internal spin Hall angle up to 50% in our
multilayer sample of 18nm-W, after the correction from the spin transmission probability. Our comprehensive study could promote the future development of
the Spintronics device based on the -W.
1 Thiswork is supported by Nanoelectronics Research Initiative (NRI) through the Institute for Nanoelectronics Discovery and Exploration (INDEX)
and by National Science Foundation through Grant No. DMR- 1307056.
1:15PM F47.00009 Spin-orbit assisted transmission at 3d/5d metallic interfaces , HENRI JAFFRES,
Unite Mixte de Physique CNRS-Thales, Palaiseau France, QUENTIN BARBEDIENNE, None, AUGUSTIN JOUY, Laboratoire de Physique et des plasma, Ecole
Polytechnique, Palaiseau, France, NICOLAS REYREN, JEAN-MARIE GEORGE, Unite Mixte de Physique CNRS-Thales, Palaiseau France, LABORATOIRE DE
PHYSIQUE ET DES PLASMAS, ECOLE POLYTECHNIQUE, PALAISEAU, FRANCE TEAM, UNITE MIXTE DE PHYSIQUE CNRS-THALES, PALAISEAU,
FRANCE TEAM We will describe the anatomy of spin-transport and spin-orbit torques (SOT) at spin-orbit active interfaces involving 5d transition metals
(TM) as heavy metals spin-Hall effect (SHE) materials and 3d TM in [Co,Ni]/Pt, NiFe. NiFe/Au:W and Co/Pt/Au;W systems. In the case of Pt, recent
studies have put forward the major role played by the spin-memory loss (SML), the electronic transparency at 3d/5d interfaces and the inhomogeneity of the
conductivity in the CIP-geometry. Ingredients to consider for spin-transport and spin-Hall Magnetoresistance (SMR) are the conductivity, the spin-current profiles
across the multilayers and the spin-transmission. We will present SMR measurements observed on these systems possibly involving interfacial Anisotropy of
Magnetoresistance (AIMR) contributions. We analyze in large details our SMR signals in the series of samples owing: i) the exact conductivity profile across the
multilayers via the Camley-Barnas approach and the spin current profile generated by SHE. We will discuss the role of the generalized spin-mixing conductance
on the spin-transport properties and spin-orbit torques.
1:27PM F47.00010 Ferromagnetism in platinum induced by field effect gating using param-
agnetic ionic liquid , LEI LIANG, QIHONG CHEN, JIANMING LU, WYTSE TALSMA, JUAN SHAN, GRAEME BLAKE, THOMAS PALSTRA,
JIANTING YE, Zernike Institute for Advanced Materials, University of Groningen Field induced and controlled magnetism has attracted growing interest in
spintronics, which requires the field effect manipulation of both charge and spin degrees of freedom. In this work, we report the reversible field effect switching of
ferromagnetic states in a platinum (Pt) thin film by applying only a few volts. This highly effective control of ferromagnetic state is based on ionic gating using
paramagnetic ionic liquids (MIL), a group of ionic media containing magnetic anions especially developed for gating in spintronics. Because of the magnetic
anion, the field effect control of the ion transport in the MILs associates the ion movement with both electric charges and magnetic moments, which leads to
emergent ferromagnetism with large coercivity in the Pt film with perpendicular anisotropy. While the induced itinerant ferromagnetic state extends to room
temperature, a co-existing Kondo effect at low temperature sheds light on understanding the itinerant-localized duality of the gate-induced carriers. The present
result reveals that MIL gating can serve as a versatile and highly efficient protocol to control electric and magnetic properties simultaneously, which is promising
for the spintronics.
1:39PM F47.00011 The spin-Hall effect and spin-orbit torques in epitaxial Co2 FeAl/platinum
bilayers1 , T. A. PETERSON, C. LIU, University of Minnesota, T. MCFADDEN, C. J. PALMSTRM, University of California Santa Barbara, P.
A. CROWELL, University of Minnesota We have performed magnetoresistance measurements on epitaxially grown Co2 FeAl/platinum (CFA/Pt) ultrathin
ferromagnet/heavy metal bilayers to study the spin-Hall effect in Pt and the accompanying spin-orbit torque (SOT) exerted on the magnetic CFA layer.
Specifically, we measure the spin-Hall magnetoresistance in the Pt layer by changing the orientation of the CFA magnetization with respect to the spin current
orientation created in the Pt, and we determine the SOT efficiency using a second-harmonic detection technique. Because the latter of the two measurements is
2
proportional to the spin-Hall ratio SHE while the former is proportional to SHE , we are able to extract the bare Pt spin-Hall ratio with no assumptions about
the CFA/Pt interface spin mixing conductance. Furthermore, by varying the Pt thickness we show that the results are consistent with resistivity-independent spin-
Hall conductivity. Finally, the two measurements in combination allow us to infer a spin-mixing conductance at the CFA/Pt interface of 2 1 1015 1 m2 .
The combination of spin-Hall magnetoresistance and SOT measurements allows for a determination of the spin-mixing conductance using only low-frequency
transport techniques.
1 This work was supported by STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.
1:51PM F47.00012 Temperature dependence of the spin Hall effect in mixed-valent YbAl3 1 ,
NEAL REYNOLDS, SHOUVIK CHATTERJEE, ARIEL SEIDNER, DARRELL SCHLOM, KYLE SHEN, DANIEL RALPH, Cornell University The spin Hall
effect results in a spin current that flows transverse to an applied electric field in non-magnetic materials, and that can be used to apply an efficient spin-transfer
torque in magnetic memory devices. Theoretical predictions suggest that the strength of the spin Hall effect might be enhanced by rare-earth f -electron elements,
if the f levels are hybridized with itinerant states and are sufficiently close in energy to the Fermi level. YbAl3 is a rare-earth mixed-valence system, where Yb
4f states become increasingly itinerant at low temperatures. This is accompanied by a shift in binding energy of the 4f derived heavy bands towards the Fermi
level and an enhanced 4f contribution to the YbAl3 Fermi surface, as temperature is lowered. We report on temperature dependent measurements of the spin
Hall effect using spin-torque ferromagnetic resonance in YbAl3/Fe bilayers, and discuss implications for the spin Hall effect of increasing 4f density of states at
the Fermi level.
1 This
work was supported by the National Science Foundation (DMR-1406333 and through the Cornell Center for Materials Research, part of the NSF
MRSEC program, DMR-1120296) and the Office of Naval Research.
2:03PM F47.00013 Theory of unidirectional spin Hall magnetoresistance in heavy-

metal/ferromagnetic-metal bilayers.1 , SHULEI ZHANG, GIOVANNI VIGNALE, Department of Physics and Astronomy, University
of Missouri Recent experiments have revealed a unidirectional spin Hall magnetoresistance (USMR) effect in metallic bilayers consisting of a heavy-metal
(HM) and a ferromagnetic-metal (FM). Modulation in the longitudinal resistance of the bilayer has been observed when reversing the direction of either the
applied in-plane current or the magnetization of the FM layer. In this work, we attribute the USMR effect to the modification of conductivity by spin accu-
mulation induced by spin Hall (SH) effect, which may be best understood by thinking of the spin accumulation at the FM side as an artificial FM layer. In
analogy to the current-in-plane giant-magnetoresistance effect, change in longitudinal resistance is expected when the magnetization of the artificial FM layer
switches from parallel to antiparallel (or vice versa) to that of the natural FM layer. The nonlinear character of the magnetoresistance arises from the fact that
magnetization of the artificial FM layer is generated by the electric current itself via the SH effect. An explicit expression for the USMR is derived, and the
numerical estimation is in order of magnitude agreement with the experimental observations. We also discuss possible ways to control the sign and magnitude
of the effect.
1 Work supported by NSF Grants DMR-1406568.
Session F48 GMAG DMP: Frustrated Magnetism: Triangular Lattices 395 - Gregory MacDougall,
University of Illinois Urbana-Champaign
11:15AM F48.00001 Z2 vortex crystals in triangular antiferromagnets with strong spin orbit
coupling1 , IOANNIS ROUSOCHATZAKIS, School of Physics and Astronomy, University of Minnesota The triangular-lattice Heisenberg antiferromagnet
(HAF) is known to carry topological Z2 vortex excitations which form a gas at finite temperatures. Here we show that the spin-orbit interaction, introduced via
a Kitaev term in the exchange Hamiltonian, condenses these vortices into a triangular Z2 vortex crystal at zero temperature. The cores of the Z2 vortices show
abrupt, soliton-like magnetization modulations and arise by a special intertwining of three honeycomb superstructures of ferromagnetic domains, one for each of
the three sublattices of the 120 state of the pure HAF. This is a new example of a nucleation transition, analogous to the spontaneous formation of magnetic
domains, Abrikosov vortices in type-II syperconductors, blue phases in cholesteric liquid crystals, and skyrmions in chiral helimagnets. As the mechanism relies
on the interplay of geometric frustration and spin-orbital anisotropies, such vortex mesophases can materialize as a ground-state property in spin-orbit coupled
correlated systems with nearly hexagonal topology, as in triangular or strongly frustrated honeycomb iridates.
1 Deutsche Forschungs-gemeinschaft (DFG)
11:51AM F48.00002 Low energy electrodynamics of triangular lattice quantum spin liquid
candidate YbMgGaO4 , XINSHU ZHANG, FAHAD MAHMOOD, NICHOLAS LAURITA, Johns Hopkins University, ZHILING DUN, HAIDONG
ZHOU, University of Tennessee, MARTIN MOURIGAL, Georgia Institute of Technology, PETER ARMITAGE, Johns Hopkins University Quantum spin
liquids (QSL) are exotic magnetic states where spins do not order down to the lowest temperatures. Spin 1/2 two-dimensional triangular antiferromagnet
YbMgGaO4 is a promising QSL candidate. Here we report an optical measurement on YbMgGaO4 using time domain terahertz spectroscopy (TDTS)and
Fourier transform spectroscopy (FTIR). We find the real part of in-plane dissipative response shows a power law behavior that may arise from spin liquid
properties. Applying magnetic field in the Faraday geometry, we approach the spin polarized state from which we can extract g-factors and determine exchange
constants quantitatively. We also identify a crystal field excitation in the infrared measurement. Our results provide guidance for the future theoretical study of
this QSL.
12:03PM F48.00003 Chiral phase near quantum critical point , ZHENTAO WANG, The University of Tennessee,
OLEG STARYKH, University of Utah, ADRIAN FEIGUIN, Northeastern University, ANDREY CHUBUKOV, University of Minnesota, CRISTIAN BATISTA,
The University of Tennessee, Oak Ridge National Laboratory We study the sequence of quantum phase transitions between a quantum paramagnetic state
and a magnetically ordered state for a 2D spin one triangular XXZ model with easy plane single-ion anisotropy DSz2 . The mean field phase diagram of the
model exhibits a direct transition between an XY antiferromagnetic state and a quantum paramagnetic phase (PM) induced by a large enough D value. The
two phases are separated by a quantum critical point at D = Dc . The Ising-like Jz interaction creates an attraction between quasiparticles of the quantum
paramagnet with opposite spin. Upon approaching Dc from the quantum paramagnetic side, we find that the resulting two-particle bound states condense
before the single particle gap closes at D = Dc . This two-magnon bound state condensation signals the onset of a chiral liquid, which spontaneously breaks
the inversion symmetry, while leaving the U (1) symmetry intact. This leads to an emergent chiral liquid phase, which supports non-zero spin currents (vector
spin chirality) without long range magnetic order. In our analytical treatment, the chiral phase appears for arbitrary small value of the Ising interaction. We
further show evidence of the chiral phase by means of density matrix renormalization group calculations.
12:15PM F48.00004 The origin of exciton mass in a frustrated Mott insulator Na2 IrO3 1 , ZHANYBEK
ALPICHSHEV, EDBERT SIE, FAHAD MAHMOOD2 , Massachusetts Institute of Technology, GANG CAO3 , University of Kentucky, NUH GEDIK, Massachusetts
Institute of Technology We use a three-pulse ultrafast optical spectroscopy to study the relaxation processes in a frustrated Mott insulator Na2 IrO3 . By
being able to independently produce the out-of-equilibrium bound states (excitons) of doublons and holons with the first pulse and suppress the underlying
antiferromagnetic order with the second one, we elucidate the relaxation mechanism of quasiparticles in this system. By observing the difference in the exciton
dynamics in the magnetically ordered and disordered phases, we found that the mass of this quasiparticle is mostly determined by its interaction with the
surrounding spins.
1 Thiswork was supported by the Army Research Oce Grant No. W911NF-15-1-0128 and Gordon and Betty Moore Foundations EPiQS Initiative through
Grant GBMF4540 (time resolved optical spectroscopy) and DMR-1265162 (material growth)
2 Now at Johns Hopkins University
3 Now at University of Colorado, Boulder
12:27PM F48.00005 Disorder in NiGa2S4 seen with Raman and infrared spectroscopy1 , M. E.
VALENTINE, Johns Hopkins University, T. HIGO, S. NAKATSUJI, University of Tokyo, D. CHAUDHURI, N. P. ARMITAGE, N. DRICHKO, Johns Hopkins
University The crystal structure of NiGa2 S4 contains a two dimensional triangular lattice of Ni2+ (S = 1) ions where ferromagnetic nearest neighbor
interactions and antiferromagnetic third nearest neighbor interactions lead to magnetic frustration which suppresses magnetic ordering down to at least 1.5K.
We studied disorder and structural distortions in NiGa2S4 by Raman and IR spectroscopy on single crystals in the energy range of 10 to 600 cm1 which
covers the full range of -point optical modes and compared our results to DFT calculations for vibrational modes. In the Raman spectrum for temperatures
below 300K, additional modes are observed between 250 and 450 cm1 . These features have energies that coincide with IR vibrational modes which are
Raman-forbidden based on the point group symmetry, suggesting a local loss of inversion symmetry. Also, we observe an increased line width of the phonons
involving significant motion of the S atoms adjacent to Ni and responsible for superexchange interactions within the magnetic lattice. This suggests disorder of
these atoms which may be the cause of the suppressed magnetic order and spin freezing observed.
1 Research
supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award
DE-FG02-08ER46544
12:39PM F48.00006 Quantum phase transitions in Heisenberg J1 J2 triangular antiferromag-
net in a magnetic field , MENGXING YE, ANDREY CHUBUKOV, Univ of Minnesota - Twin Cities We present the zero temperature phase
diagram of a large S Heisenberg antiferromagnet on a frustrated triangular lattice with nearest neighbor (J1 ) and next nearest neighbor (J2 ) interactions, in a
magnetic field. We show that the classical model has an accidental degeneracy for all J2 /J1 and all fields, but the degeneracy is lifted by quantum fluctuations.
We show that at large S, for J2 /J1 < 1/8, quantum fluctuations select the same sequence of three sublattice co-planar states in a field as for J2 = 0, and for
1/8 < J2 /J1 < 1 they select the canted stripe state for all non-zero fields. The transition between the two states is first order in all fields, with the hysteresis
width set by quantum fluctuations. We also study the model with arbitrary S, including S = 1/2, near the saturation field by exploring the fact that near
saturation the density of bosons is small for all S. We show that for S > 1 the transition remains first order, with a finite hystresis width, but for S = 1/2 and,
possibly, S = 1, there appears a new intermediate phase, likely without a spontaneous long-range order.
12:51PM F48.00007 A Schwinger boson mean field study of the J1 -J2 Heisenberg triangular-
lattice quantum antiferromagnet , DAG-VIDAR BAUER, JOHN OVE FJAERESTAD, Department of Physics, Norwegian University of
Science and Technology, N-7041 Trondheim, Norway We use Schwinger boson mean field theory to study the ground state of the spin-S triangular-lattice
Heisenberg model with nearest (J1 ) and next-nearest (J2 ) neighbor antiferromagnetic interactions, treating = 2S as a continuous parameter. We consider two
spin liquid Ansatze whose magnetically ordered versions correspond to 120-degree order and a a collinear stripe order, respectively. For = 1 there is a direct
transition between these ordered states as J2 /J1 increases. Motivated by an argument that a smaller may be more appropriate for describing the S = 1/2
case qualitatively, we find that as one lowers , a spin liquid region eventually opens up between the ordered phases, in qualitative agreement with various recent
numerical studies of the S = 1/2 model. This picture suggests a symmetric gapped Z2 spin liquid which is the disordered version of the 120-degree ordered
state.
1:03PM F48.00008 Evidence for a spinon Fermi surface in a triangular lattice quantum spin
liquid candidate , YAO SHEN, YAO-DONG LI, HONGLIANG WO, Fudan University, YUESHENG LI, Renmin University, SHOUDONG SHEN,
BINGYING PAN, QISI WANG, Fudan University, HELEN WALKER, Rutherford Appleton Laboratory, PAUL STEFFENS, MARTIN BOEHM, YIQING HAO,
Institut Laue-Langevin, DIANA QUINTERO-CASTRO, Helmholtz-Zentrum Berlin fur Materialien und Energie, LELAND HARRIGER, NIST Center for Neutron
Research, MATTHIAS FRONTZEK, Oak Ridge National Laboratory, LIJIE HAO, SIQIN MENG, China Institute of Atomic Energy, QINGMING ZHANG, Renmin
University, GANG CHEN, JUN ZHAO, Fudan University In a quantum spin liquid (QSL), highly entangled spins remain disordered down to zero temperature
due to strong frustration and quantum fluctuation. Such exotic quantum state can support fractionalized spin excitations called spinon. In this talk, we present
neutron scattering measurements on a QSL candidate YbMgGaO4 , a highly frustrated antiferromagnet in which Yb ions form a quasi-two-dimensional triangular
lattice. Broad spin excitations are revealed covering a wide region of the Brillouin zone which persists from the lowest measured energy to the zone boundary.
The observed continuum is a key characteristic for spinon excitations, providing evidences for a QSL state in YbMgGaO4 that has a spin-1/2 triangular lattice.
1:15PM F48.00009 Variational wave functions for the S = 1/2 Heisenberg model on the
anisotropic triangular lattice: Spin liquids and spiral orders , LUCA F. TOCCHIO, International School for Ad-
vanced Studies (SISSA) - Trieste - Italy, ELAHEH GHORBANI, Isfahan University of Technology - Iran, FEDERICO BECCA, International School for Advanced
Studies (SISSA) - Trieste - Italy By using variational wave functions and quantum Monte Carlo techniques, we investigate the complete phase diagram of the
Heisenberg model on the anisotropic triangular lattice, where two out of three bonds have super-exchange couplings J and the third one has instead J 0 . This
model interpolates between the square lattice and the isotropic triangular one, for J 0 /J 1, and between the isotropic triangular lattice and a set of decoupled
chains, for J/J 0 1. We consider all the fully-symmetric spin liquids that can be constructed with the fermionic projective-symmetry group classification
[Y. Zhou and X.-G. Wen, arXiv:cond-mat/0210662] and we compare them with the spiral magnetic orders that can be accommodated on finite clusters. Our
results show that, for J 0 /J 1, the phase diagram is dominated by magnetic orderings, even though a spin-liquid state may be possible in a small parameter
window, i.e., 0.7 < J 0 /J < 0.8. In contrast, for J/J 0 1, a large spin-liquid region appears close to the limit of decoupled chains, i.e., for J/J 0 < 0.6, while
magnetically ordered phases with spiral order are stabilized close to the isotropic point. [1] E. Ghorbani, L.F. Tocchio, and F. Becca, PRB 93, 085111 (2016).
1:27PM F48.00010 Quantum spin liquid states of the triangular Heisenberg-Kitaev model ,
MATTHIAS PUNK, PAVEL KOS, Ludwig Max Univ Muenchen We study quantum disordered ground states of the two dimensional Heisenberg-Kitaev model
on the triangular lattice using a Schwinger boson approach. Our aim is to identify and characterize potential gapped quantum spin liquid phases that are
stabilized by anisotropic Kitaev interactions. For antiferromagnetic Heisenberg- and Kitaev couplings we find three different symmetric Z2 spin liquid phases,
separated by two continuous quantum phase transitions. Interestingly, the gap remains finite throughout the transitions. We discuss how these spin liquid states
are related to known ordered phases in the classical limit.
1:39PM F48.00011 Mapping the Phase Diagram of RMMO4 Compounds in Pursuit of the
Coveted Quantum Spin Liquid state , WILLIAM STEINHARDT, CASEY MARJERRISON, Duke University, YAOHUA LIU, SACHITH
DISSANAYAKE, Oak Ridge National Laboratory, DAVID GRAF, National High Magnetic Field Laboratory, MARCUS DAUM, MARTIN MOURIGAL, Georgia
Institute of Technology, SARA HARAVIFARD, Duke University Recently the rare earth RMMO4 systems (where R = rare earth, M and M = transition or
main group) have been suggested as strong spin-orbit coupled quantum spin liquid candidates. In these systems, effective spin-half moments arising from odd
numbers of electrons per unit cell lie on a planar, geometrically frustrated triangular lattice. We have synthesized large high-quality single crystals of a variety
of these compounds using the optical floating zone technique. In this talk we present our recent x-ray and neutron scattering results at extreme environmental
conditions as well as magnetization measurements, and discuss the induced quantum critical phenomena and the phase diagram for this family of materials as
a function of site mixing, substitution, magnetic field, pressure, and temperature.
1:51PM F48.00012 Field-induced decays in XXZ triangular-lattice antiferromagnets1 , PAVEL

MAKSIMOV, Univ of California - Irvine, MIKE ZHITOMIRSKY, CEA, INAC-PHELIQS, F-38000 Grenoble, France, ALEXANDER CHERNYSHEV, Univ of
California - Irvine We investigate field-induced transformations in the dynamical response of the XXZ model on the triangular lattice that are associated
with the anharmonic magnon coupling and decay phenomena. Detailed theoretical predictions are made for a close physical realization of the spin- 21 XXZ
model, Ba3 CoSb2 O9 . We demonstrate that dramatic modifications in magnon spectrum must occur in low out-of-plane fields that are easily achievable for this
material. The hallmark of the effect is a coexistence of the clearly distinct well-defined magnon excitations with significantly broadened ones in different regions
of the k space. The field-induced decays are generic for this class of models and become more prominent at larger anisotropies and in higher fields.
1 Supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-FG02-04ER46174
2:03PM F48.00013 Hidden Multipolar Orders of Dipole-Octupole Doublets on a Triangular
Lattice , XIAOQUN WANG, Shanghai Jiao-Tong University, YAODONG LI, GANG CHEN, Fudan University Motivated by the recent development in
strong spin-orbit-coupled materials, we consider the dipole-octupole doublets on the triangular lattice. We propose the most general interaction between these
unusual local moments. Due to the spin-orbit entanglement and the special form of its wavefunction, the dipole-octupole doublet has a rather peculiar property
under the lattice symmetry operation. As a result, the interaction is highly anisotropic in the pseudospin space, but remarkably, is uniform spatially. We analyze
the ground state properties of this generic model and emphasize the hidden multipolar orders that emerge from the dipolar and octupolar interactions. We
clarify the quantum mutual modulations between the dipolar and octupolar orders. We predict the experimental consequences of the multipolar orders and
propose the rare-earth triangular materials as candidate systems for these unusual properties.

Session F49 FED: Preparing Physics Students for 21st Century Careers 396 - John Stewart, West
Virginia University
11:15AM F49.00001 They Wont All Grow Up to Be You: Preparing Students for Diverse
Careers , LAURIE MCNEIL, Univ of NC - Chapel Hill The Joint Task Force on Undergraduate Physics Programs (J-TUPP) was formed in response
to a growing awareness in the physics community that undergraduate physics majors pursue a wide range of careers after graduation, with very few ending up
employed as physics professors. The task force was charged to identify the skills and knowledge that undergraduate physics degree holders should possess to be
well prepared for a diverse set of careers, and to provide guidance on how physicists could revise the undergraduate curriculum to improve the education of a
diverse student population. Our report (issued in October 2016) is the result of the task forces reviews of employment data, surveys of employers, and reports
generated by other disciplines, as well as meetings with physicists in selected industries and interviews with recent physics graduates employed in the private
sector. As part of our study we also identified exemplary programs that provide models of how physics departments can ensure that all of their students are well
prepared to pursue a wide range of career paths. I will summarize and illustrate the findings and recommendations contained in the task forces report.
11:51AM F49.00002 What the Industry Wants. How Physics Students can Prepare to Thrive
in the Private Sector. , SANDEEP GIRI, Google The goal of this talk is to provide a window to physics undergraduates into what the industry
wants. And thus, preparing them on what relevant hard skills to acquire, highlighting the types of experiences that are valued, and how to market themselves
(interviewing, resume writing, networking). Physics majors can excel just as well as their engineering peers in the private sector. Professors can also gather
insights in how to empower their students for successful transition out of academia. This talk is also a personal journey of a physics major, from a small liberal
arts college, moving up the ladder in the tech industry in silicon valley.
12:27PM F49.00003 Effective Practices for Training and Inspiring High School Physics
Teachers1 , KAREN MAGEE-SAUER, Rowan University It is well-documented that there is a nationwide shortage of highly qualified high school
physics teachers [1]. Not surprising, institutions of higher education report that the most common number of physics teacher graduates is zero with the majority
of institutions graduating less than two physics teachers per year [2]. With these statistics in mind, it is critical that institutions take a careful look at how
they recruit, train, and contribute to the retention of high school physics teachers. PhysTEC is a partnership between the APS and AAPT that is dedicated to
improving and promoting the education of high school physics teachers. Primarily funded by the NSF and its partnering organizations, PhysTEC has identified
key components that are common to successful physics teacher preparation programs [3]. While creating a successful training program in physics, it is also
important that students have the opportunity for a do-able path to certification that does not add further financial debt. This talk will present an overview of
what works in creating a path for physics majors to a high school physics teaching career, actions and activities that help train and inspire pre-service physics
teachers, and frameworks that provide the support for in-service teachers. Obstacles to certification and the importance of a strong partnership with colleges
of education will be discussed. Several examples of successful physics high school teacher preparation programs will be presented. [1] American Association
for Employment in Education, Education Supply and Demand Report 2014-15, www.aaee.org. [2] David E. Meltzer, Monica Plisch, and Stamatis Vokos,
editors, Transforming the Preparation of Physics Teachers: A Call to Action. A Report by the Task Force on Teacher Education in Physics (T-TEP)(American
Physical Society, College Park, MD, 2012). [3] http://www.phystec.org/keycomponents
1 Thismaterial is part of the Physics Teacher Education Coalition project, which is based upon work supported by the National Science Foundation
under Grant Nos. 0808790, 0108787, and 0833210.
1:03PM F49.00004 Physics Department Accreditation: Preparing our physics students to

enter the workforce. , KATHRYN SVINARICH, Kettering University Most undergraduate physics majors enter the workforce after graduation
instead of heading to graduate school. For most careers, its clear that subject matter knowledge is not enough. Graduates must be able to effectively articulate
that knowledge to multiple audiences at vastly different levels of technical expertise. Foreign language skills, global awareness, an entrepreneurial mindset, and
knowledge of societal context are all important to employers today. These facets of workplace readiness are incorporated into learning outcomes at the heart of
the ABET accreditation process. Through ABET accreditation, we are assuring employers that our applied physics graduates are achieving these outcomes and
are better prepared for careers, both in and outside academia.
1:39PM F49.00005 Best Practices in Physics Program Assessment: Should APS Provide Ac-
creditation Standards for Physics?1 , THEODORE HODAPP, American Physical Society The Phys21 report, Preparing Physics
Students for 21st Century Careers, provides guidance for physics programs to improve their degree programs to make them more relevant for student ca-
reer choices. Undertaking such changes and assessing impact varies widely by institution, with many departments inventing assessments with each periodic
departmental or programmatic review. The American Physical Society has embarked on a process to integrate information from Phys21, the results of other
national studies, and educational research outcomes to generate a best-practices guide to help physics departments conduct program review, assessment, and
improvement. It is anticipated that departments will be able to use this document to help with their role in university-level accreditation, and in making the case
for improvements to departmental programs. Accreditation of physics programs could stem from such a document, and I will discuss some of the thinking of
the APS Committee on Education in creating this guide, and how they are advising APS to move forward in the higher education landscape that is increasingly
subject to standards-based evaluations. I will describe plans for the design, review, and dissemination of this guide, and how faculty can provide input into its
development.
1 This material is based upon work supported by the National Science Foundation under Grant No. 1540570. Opinions expressed do not necessarily
reflect those of the NSF.
Session F50 GMAG DMP: Spin-Orbit Mediated Chiral Spin Textures I 397 - Jiadong Zang, University
of New Hampshire
11:15AM F50.00001 Tunable Room Temperature Skyrmions in Ir/Fe/Co/Pt Multilayers , ANJAN

SOUMYANARAYANAN, Nanyang Technological University Magnetic skyrmions are nanoscale topological spin structures offering great promise for next-
generation information storage technologies. The recent discovery of sub-100 nm room temperature (RT) skyrmions in several multilayer films has triggered
vigorous efforts to modulate their physical properties for their use in devices. Here we present a tunable RT skyrmion platform based on multilayer stacks
of Ir/Fe/Co/Pt, which we study using X-ray microscopy, magnetic force microscopy and Hall transport techniques[1]. By varying the ferromagnetic layer
composition, we can tailor the magnetic interactions governing skyrmion properties, thereby tuning their thermodynamic stability parameter by an order of
magnitude. The skyrmions exhibit a smooth crossover between isolated (metastable) and disordered lattice configurations across samples, while their size
and density can be tuned by factors of 2 and 10 respectively. We further investigate their electrical signature using a combination of transport and imaging
experiments, and explore their nucleation and stability in patterned nanostructures down to 100 nm. We thus establish a platform for investigating functional
RT skyrmions, pointing towards the development of skyrmion-based memory devices. [1] A. Soumyanarayanan et al., arXiv:1606.06034 (2016).
11:51AM F50.00002 Theoretical study of interacting skyrmions in bilayer systems , WATARU

KOSHIBAE, NAOTO NAGAOSA, RIKEN Center for Emergent Matter Science (CEMS) Magnetic skyrmion behaves as an emergent particle serving as an
ideal laboratory to study particle in field theory, and also has large potentiality for applications to memory devices. Due to the recent advances on the
skyrmions in multilayer system with interfaces, the skyrmions interacting along the direction perpendicular to the plane become realistic. As a most fundamental
model of this issue, here we study the two skyrmions on different two-dimensional Dzyaloshinskii-Moriya (DM) magnets, i.e., bilayer system. The skyrmions
show rich and complex dynamics depending on the sign of the interlayer exchange interaction and also the relative signs of the DM interactions on two layers.
Especially, the collision dynamics and the bound state formation are revealed. In the case of ferromagnetic interlayer exchange interaction, the two skyrmions
sometimes shows the rotating motion around each other, the direction of which can change, and eventually form the bound state or are detached depending on
the strength of the current flow driving the skyrmion. In the case of antiferromagnetic interlayer interaction, they shows the parallel motion and the velocity is
enhanced when the bound state is formed. Based on this result, we propose a new colossal spin-transfer-torque device.
12:03PM F50.00003 Fabrication of magnetic heterostructures for imaging skyrmions via

nitrogen-vacancy center magnetometry , SARAH SCHLOTTER, Harvard University, MIT, YULIYA DOVZHENKO, FRANCESCO
CASOLA, TONY X. ZHAO, Harvard University, FELIX BUETTNER, MIT, RONALD L. WALSWORTH, Harvard University, GEOFFREY S. D. BEACH, MIT,
AMIR YACOBY, Harvard University Thin film magnetic heterostructures have long been known to exhibit chiral magnetic order due to breaking of inversion
symmetry in the system and the resulting interfacial Dzyaloshinskii-Moriya interaction (DMI).1 By tuning the strength of the interfacial interaction between
magnetic and nonmagnetic thin films, we can manipulate the zero-field domain patterns in these materials, creating labyrinth domains and skyrmion lattices.2
Imaging these spin structures has presented a significant challenge to the field; we have shown that nitrogen-vacancy (NV) magnetometry provides a flexi-
ble, room temperature, and variable field method for imaging and reconstructing magnetic spin structures.3 We present an alternative fabrication method of
Pt/Co/Ta multilayers for imaging within the experimental constraints presented by NV scanning magnetometry. We further present unique deposition techniques
for creating and imaging stable skyrmions within a single layer of Pt/CoFeB/MgO.
1 M. Bode et. al., Nature 447, 190-193 (2007)

2 S.Woo et. al., Nature Materials 15, 501-506 (2016)
3 Y. Dovzhenko , F. Casola , et. al., arXiv: 1611.0067v1 (2016)
12:15PM F50.00004 Reconstructing Magnetization Patterns with an Atomic-Sized Sensor ,

FRANCESCO CASOLA, YULIYA DOVZHENKO, SARAH SCHLOTTER, TONY X. ZHOU, Harvard University, Cambridge USA., FELIX BUTTNER, MIT,
Cambridge USA., RONALD L. WALSWORTH, Harvard University, Cambridge USA., GEOFFREY S. D. BEACH, MIT, Cambridge USA., AMIR YACOBY,
Harvard University, Cambridge USA. Establishing magnetic structures in systems of reduced dimensionality is notoriously challenging. We have used the
single spin of a Nitrogen Vacancy (NV) center in diamond to perform scanning magnetometry of skyrmions in Pt/Co/Ta multilayers under ambient conditions
[1]. Our atomic-sized sensor can record 2D maps of the stray magnetic field produced by the non-collinear ordered state, at a distance of 30 nm from the
surface. We show how to systematically obtain a set of solutions for the underlying spin texture compatible with the measured local field. Such solutions can be
reconstructed by fixing the magnetic helicity of the configuration. We then select physically allowed patterns by requiring the topological number for the spin
structure to be an integer. Our work is the first instance of spin reconstruction performed by a single scanning NV center. We will discuss possible applications to
other two-dimensional ordered states, e.g. in complex oxide interfaces, novel 2D materials, and van der Waals heterostructures. [1] Y. Dovzhenko , F. Casola ,
S. Schlotter, T. X. Zhou, F. Buttner, R. L. Walsworth, G. S. D. Beach and A. Yacoby, arXiv:1611.00673v1 (2016).
12:27PM F50.00005 Imaging Magnetic Skyrmions Under Ambient Conditions with an Atomic-
Sized Sensor , YULIYA DOVZHENKO, FRANCESCO CASOLA, Harvard University, SARAH SCHLOTTER, MIT, TONY X. ZHOU, Harvard University,
FELIX BUETTNER, MIT, RONALD L. WALSWORTH, Harvard University, GEOFFREY S. D. BEACH, MIT, AMIR YACOBY, Harvard University Magnetic
skyrmions are particle-like topologically-protected spin structures, which commonly crystallize in chiral magnets at cryogenic temperatures. Recently stable
room-temperature skyrmions were reported in stacks of thin magnetic films[1,2]. Establishing the microscopic structure of these skyrmions in the presence of
external magnetic fields is a key experimental challenge, calling for a quantitatve room-temperature approach. We use a scanning Nitrogen-Vacancy (NV) center
to image skyrmions at a Pt/CoFeB interface as well as in Pt/Co/Ta multilayers in ambient conditions[3]. We perform full vector magnetometry of the local
magnetic fields produced by the films. We establish the presence of a Neel-type skyrmion. In addition to static magnetic signal, we discover a modulation of the
NV spin transition linewidth suggesting the presence of thermal fluctuations of the spin structure. Our results identify NV magnetometry as a promising local
probe for both static magnetization structures and spin fluctuations in a variety of low-dimensional condensed matter systems. [1] Woo, S. et al. Nat. Mater.
15, 501506 (2016). [2] Moreau-Luchaire, C. et al. Nat. Nanotechnol. 11, 444448 (2016). [3] Dovzhenko*, Y., Casola*, F. et al. arxiv:1611.00673 (2016).
12:39PM F50.00006 Domain Wall Structure of Thin Film Magnetic Skrymions Investigated
with a Single-Spin Sensor , ALEC JENKINS, MATT PELLICCIONE, University of California, Santa Barbara, GUOQIANG YU, University
of California, Los Angeles, CHRISTOPHER REETZ, PREETI OVARTCHAIYAPONG, University of California, Santa Barbara, KANG L. WANG, University of
California, Los Angeles, ANIA BLESZYNSKI JAYICH, University of California, Santa Barbara The nitrogen-vacancy (NV) center in diamond is an atomic scale
defect that is capable of sensing magnetic fields with nanometer-scale spatial resolution and single electron spin sensitivity. By incorporating an individual NV
center into a robust scanning probe microscope, we have recently constructed a versatile, NV-based magnetic imaging tool that operates from room temperature
down to 5 K. We have imaged skyrmion structures in magnetic thin films with an interfacial Dzyaloshinskii-Moriya interaction (DMI) and perpendicular magnetic
anisotropy. Magnetic skyrmions are topologically stabilized magnetization structures that are appealing for use in future high-density, low-power memory and
logic devices. Utilizing the high spatial resolution of the NV microscope, we determine the domain wall structure of skyrmions in two classes of magnetic thin
films: Ta/CoFeB/Pt/MgO/Ta and Pt/Co/W/Pt. The details of the domain wall structure in these materials has important implications for the functionality
of magnetic bubbles in real devices, in particular for the stability of the bubbles and the current density required for their manipulation.
12:51PM F50.00007 Topological Hall and Spin Hall Effects in Disordered Skyrmionic Textures1
, PAPA BIRAME NDIAYE, COLLINS AKOSA, AURELIEN MANCHON, King Abdullah University of Science and Technology (KAUST), SPINTRONICS
THEORY GROUP TEAM We carry out a throughout study of the topological Hall and topological spin Hall effects in disordered skyrmionic systems: the
dimensionless (spin) Hall angles are evaluated across the energy band structure in the multiprobe Landauer-Buttiker formalism and their link to the effective
magnetic field emerging from the real space topology of the spin texture is highlighted. We discuss these results for an optimal skyrmion size and for various
sizes of the sample and found that the adiabatic approximation still holds for large skyrmions as well as for few atomic size-nanoskyrmions. Finally, we test the
robustness of the topological signals against disorder strength and show that topological Hall effect is highly sensitive to momentum scattering.
1 Thiswork was supported by the King Abdullah University of Science and Technology (KAUST) through the Award No OSR-CRG URF/1/1693-01
from the Office of Sponsored Research (OSR).
1:03PM F50.00008 Magnetoelectrical control of nonreciprocal microwave response in a mul-

tiferroic helimagnet , YUSUKE IGUCHI, YOICHI NII, YOSHINORI ONOSE, Department of Basic Science, University of Tokyo Control of
physical property in terms of external fields is essential for contemporary technologies. The conductance can be controlled by a gate electric field in a field effect
transistor, which is a main component of the integrated circuit. Optical phenomena induced by an electric field such as electroluminescence and electrochromism
are useful for display and other technologies. Control of microwave propagation seems also imperative for future wireless communication technology. Microwave
properties in solids are dominated mostly by magnetic excitations, which cannot be easily controlled by an electric field. One of the solutions for this problem
is utilizing magnetically induced ferroelectrics (multiferroics). Here we show that microwave nonreciprocity, which is difference between oppositely propagating
microwaves, can be reversed by the external electric field in a multiferroic helimagnet Ba2 Mg2 Fe12 O22 . This result offers a new avenue for the electrical control
of microwave properties.
1:15PM F50.00009 Effect of chemical substitution on magnetic and charge transport behavior
of MnSi. , CHETAN DHITAL, RONGYING JIN, DAVID YOUNG, JOHN DITUSA, Louisiana State University The cubic non-centrosymmetric B20
compound MnSi has gained renewed interest after the discovery of skyrmion lattice within a small range of temperature and magnetic field [1]. This unique
spin texture results from the specific reorientation of helixes where the period of one such helix is determined from two energy scales, the Dzyaloshinskii-Moriya
interaction strength (D) and the Heisenberg exchange interaction (J) i.e. J/D [1]. We are currently exploring the tuning of these energy scales and the
stabilizing the skyrmion lattice by chemical substitutions on either the Mn or Si site. Our combined charge transport, magnetization and neutron scattering
investigation indicates that significant change in the magnetic and charge transport behavior can be induced by simple chemical substitutions in MnSi [2]. I
will discuss our results indicating the readjustments of these energy scales thereby influencing the size of the helix and consequently the region of field and
temperature stability of the skyrmion lattice phase. 1. Muhlbauer, S., et al. Skyrmion lattice in a chiral magnet. Science 323.5916 (2009): 915-919. 2.
Dhital, C., et al. Effect of Negative Pressure on the Prototypical Itinerant Magnet MnSi. arXiv preprint arXiv:1609.08181.
1:27PM F50.00010 Gigantic Dzyaloshinskii-Moriya interaction in the MnBi ultrathin films ,

JIE-XIANG YU, University of New Hampshire, JIADONG ZANG, Department of Physics and Materials Science Program, University of New Hampshire, ZANGS
TEAM The magnetic skyrmion, a swirling-like spin texture with nontrivial topology, is driven by strong Dzyaloshinskii-Moriya (DM) interaction originated
from the spin-orbit coupling in inversion symmetry breaking systems. Here, based on first-principles calculations, we predict a new material, MnBi ultrathin film,
with gigantic DM interactions. The ratio of the DM interaction to the Heisenberg exchange is about 0.3, exceeding any values reported so far. Its high Curie
temperature, high coercivity, and large perpendicular magnetoanisotropy make MnBi a good candidate for future spintronics studies. Topologically nontrivial
spin textures are emergent in this system. We expect further experimental efforts will be devoted into this systems.
1:39PM F50.00011 Interfacial Control of DzyaloshinskiiMoriya Interaction in Heavy

Metal/Ferromagnetic Metal Thin Film Heterostructures1 , XIN MA, The University of Texas at Austin, GUOQIANG
YU, XIANG LI, University of California, TAO WANG, University of Delaware, DI WU, University of California, KEVIN OLSSON, ZHAODONG CHU, KY-
ONGMO AN, The University of Texas at Austin, JOHN XIAO, University of Delaware, KANG WANG, University of California, XIAOQIN LI, The University
of Texas at Austin The interfacial DzyaloshinskiiMoriya Interaction (DMI) in ultrathin magnetic thin film heterostructures provides a new approach for
controlling spin textures on mesoscopic length scales. Here we investigate the dependence of the interfacial DMI constant D on a Pt wedge insertion layer in
Ta/CoFeB/Pt(wedge)/MgO thin films by observing the asymmetric spin wave dispersion using Brillouin light scattering. Continuous tuning of D by more than
a factor of three is realized by inserting less than one monolayer of Pt. The observations provide new insights for designing magnetic thin film heterostructures
with tailored D for controlling skyrmions and magnetic domain wall chirality and dynamics.
1 Thework at UT-Austin and UCLA are supported by SHINES, an Energy Frontier Research Center funded by the U.S. DoE, Office of Science, Basic
Energy Science (BES) under award DE-SC0012670.
1:51PM F50.00012 Magnetic Phase Diagram of a Lacunar Spinel GaV4 Se8 , YURI FUJIMA, NOBUYUKI
ABE, YUSUKE TOKUNAGA, TAKA-HISA ARIMA, Univ of Tokyo The magnetic field (H) - temperature (T ) phase diagram of a lacunar spinel GaV4 Se8
is determined by means of AC magnetic susceptibility and magnetoelectric measurements on single crystals and classical Monte Carlo simulation. GaV4 Se8 is
pyroelectric below the structural phase transition temperature TS = 41 K and magnetically ordered below TC = 17.5 K. AC magnetic susceptibility measurement
has revealed that GaV4 Se8 undergoes successive magnetic phase transitions with increasing applied magnetic field. Each phase is assigned to cycloidal, skyrmion
lattice and forced ferromagnetic phases. Both cycloidal and skyrmion-lattice magnetic orders induce electric polarization up to around 10 C/m2 compared with
ferromagnetic order, suggesting a spin-driven magnetoelectric nature in GaV4 Se8 . The skyrmion lattice phase seems to be stable down to T = 2 K and up to
0 H = 370 mT. This enhanced stability of skyrmion lattice in GaV4 Se8 compared with GaV4 S8 may provide a key to understand the formation mechanism of
the skyrmion lattice.
2:03PM F50.00013 Spatiotemporally resolved magnetic dynamics in B20 chiral FeGe1 , ISAIAH
GRAY, EMRAH TURGUT, JASON BARTELL, GREGORY FUCHS, Cornell University Chiral magnetic materials have shown promise for ultra-low-power
memory devices exploiting low critical currents for manipulation of spin textures. This motivates systematic studies of chiral dynamics in thin films, both for
understanding magnetic properties and for developing devices. We use time-resolved anomalous Nernst effect (TRANE) microscopy to examine ferromagnetic
resonance modes in 170 nm thin films of B20 chiral FeGe. Using 3 ps laser pulses with 1.2 m resolution to generate a local thermal gradient, we measure the
resulting Nernst voltage, which is proportional to the in-plane component of the magnetization. We first characterize and image the static magnetic moment as
a function of temperature near the helical phase transition at 273 K. We then excite ferromagnetic resonance with microwave current and study the dynamical
modes as a function of temperature, spatial position, and frequency. We identify both the uniform field-polarized mode and the helical spin-polarized mode and
study the different spatial structures of the two modes.
1This work was supported by the Cornell Center for Materials Science with funding from the NSF MRSEC program (DMR-1120296), and also by the
DOE Office of Science (Grant No. DE-SC0012245).

Session F51 GQI: Parametric and Multimode Interactions in Superconducting Devices 398 -
Raymond Simmonds , National Institute of Standards and Technology
11:15AM F51.00001 Parametric interactions in multimode cavities , SRIVATSAN CHAKRAM , James Franck
Institute and Department of Physics, University of Chicago Multimode cavities are a promising resource for quantum information and simulation, due to
their large accessible Hilbert space, restricted set of decay and decoherence channels, large single-photon lifetimes, and ease of control using superconducting
qubits. In this talk, we describe parametric control of a multimode circuit QED system with a superconducting transmon qubit. We show that single transmon
charge control, and flux-driven sideband interactions with the cavity modes are sufficient for universal quantum control of the entire multimode manifold. We
demonstrate universal gate operations between arbitrary modes, and efficient schemes for generating highly entangled multi-photon states. The realization of
fast, tunable parametric interactions in a multimode cavity with tens of highly coherent quantum bits, shows promise for achieving quantum supremacy in the
near term.
11:51AM F51.00002 Quantum Flute: Multimode circuit QED with long-lived 3D cavities , RAVI
NAIK, SRIVATSAN CHAKRAM, NELSON LEUNG, Physics Department and James Franck Institute, University of Chicago, DAVID MCKAY, IBM T.J. Watson
Research Center, TAEKWAN YOON, Department of Applied Physics and Department of Physics, Yale University, PETER GROSZKOWSKI, JENS KOCH,
Departments of Physics and Astronomy, Northwestern University, DAVID SCHUSTER, Physics Department and James Franck Institute, University of Chicago
Superconducting microwave cavities have been shown to have very long single-photon lifetimes, making them a valuable resource for quantum computation
and simulation. One of the major sources of dissipation in such cavities is loss occurring at the seam between two parts of the cavity, which has resulted in
the exploration of seamless designs1 . Here, we present a novel technique for fabricating seamless multimodal cavities, with a variety of mode distributions. We
discuss measurements of the quality factors of the cavity modes, as well as schemes for quantum control of the modes using superconducting transmon qubits.
1 M. Reagor, et al., Phys. Rev. B 94, 014506 (2016).
12:03PM F51.00003 Engineering interactions between long-lived cavities , YVONNE GAO, SERGE ROSEN-
BLUM, PHILIP REINHOLD, CHEN WANG, CHRISTOPHER AXLINE, LUIGI FRUNZIO, STEVEN M. GIRVIN, LIANG JIANG, Yale University, MAZYAR
MIRRAHIMI, INRIA Paris-Rocquencourt, MICHEL H. DEVORET, ROBERT J. SCHOELKOPF, Yale University The availability of large Hilbert dimensions
and outstanding coherence properties make superconducting cavities promising systems for storing quantum information. Recent experiments in cQED has
demonstrated that redundantly encoding logical qubits in such cavities is a hardware-efficient approach toward error-correctable quantum memories. In order to
tap into the power of these protected memories for quantum information processing, robust inter-cavity operations are required. A simple way to realise such
operations between two cavities is using the non-linearity of the Josephson junction. To do so, we adopt a multi-cavity architecture where a fixed-frequency,
single junction transmon simultaneously couples to two highly coherent 3D cavities. Using only external RF drives, we demonstrate transmon-cavity as well as
cavity-cavity SWAP operations and show that such interactions are essential building blocks for implementing multi-cavity conditional logics.
12:15PM F51.00004 Cavity-cavity conditional logic , SERGE ROSENBLUM, YVONNE Y. GAO, PHILIP REINHOLD,
CHEN WANG, CHRISTOPHER AXLINE, LUIGI FRUNZIO, STEVEN M. GIRVIN, LIANG JIANG, Yale University, MAZYAR MIRRAHIMI, INRIA Paris-
Rocquencourt, MICHEL H. DEVORET, ROBERT J. SCHOELKOPF, Yale University In a superconducting circuit architecture, the highest coherence times
are typically offered by 3D cavities. Moreover, these cavities offer a hardware-efficient way of redundantly encoding quantum information. While single-qubit
control on a cavity has already been demonstrated, there is a need for a universal two-qubit gate between such cavities. In this talk, we demonstrate a
cavity-cavity gate by parametric pumping on a fixed-frequency transmon interacting with the two cavities. Every gate application lowers the state fidelity by
only 1%, while maintaining an entangling rate on-off ratio of 29dB. Additionally, we show that the gate is applicable not only to qubits consisting of single
photons, but also to more complex encodings. These results illustrate the usefulness of cavities beyond the mere storage of quantum information, and pave the
way towards gates between error-corrected logical qubits.
12:27PM F51.00005 Superconducting metamaterial resonators: analysis of mode structure ,

HAOZHI WANG, MATTHEW HUTCHINGS, SAGAR INDRAJEET, FRANCISCO ROUXINOL, MATTHEW LAHAYE, B.L.T. PLOURDE, Syracuse University,
BRUNO G. TAKETANI, FRANK K. WILHELM, Saarland University, ALEXANDER ZHURAVEL, B. Verkin Institute for Low Temperature Physics & Engineering,
National Academy of Sciences of Ukraine, ALEXEY USTINOV, Karlsruhe Institute of Technology and Russian Quantum Center, National University of Science
and Technology MISIS Metamaterial transmission line resonators fabricated from superconducting thin films exhibit novel mode spectra that can be used
for multi-mode experiments with superconducting qubits. For certain configurations of the circuit elements, these structures have a dispersion relation that is
a falling function of wavenumber, leading to a high density of narrow modes in the typical frequency range of transmon qubits. We present Laser Scanning
Microscope images of the microwave current distribution while driving the various metamaterial resonances and we compare these with numerical simulations
of the microwave behavior of these structures, including the effects of stray reactances in the circuit elements. We demonstrate that the wavelength of the
metamaterial modes in fact grows with increasing frequency, characteristic of a left-handed system.
12:39PM F51.00006 Multi-mode Experiments with Superconducting Qubits and Metamaterial

Resonators. , SAGAR INDRAJEET, MATTHEW HUTCHINGS, HAOZHI WANG, BRITTON PLOURDE, Syracuse University, BRUNO TAKETANI,
FRANK WILHELM, Saarland University Metamaterial resonant structures made from arrays of lumped circuit elements can exhibit significantly different
mode spectra compared to resonators made from conventional distributed transmission lines. In particular, left-handed resonators can be used to produce a high
density of modes in the same frequency range where superconducting qubits are typically operated. We present a series of low-temperature measurements of
such a superconducting metamaterial resonator coupled to a flux-tunable transmon qubit. Using a separate conventional resonator to read out the qubit state,
we are able to track the qubit as we tune it through many of the metamaterial resonances. We present measurements of the qubit coherence as a function of
frequency in this multi-mode system as well as measurements of Stark shifts of the qubit transition while driving a separate microwave tone in the vicinity of
the various metamaterial modes.
12:51PM F51.00007 Multimode Entanglement Generation in a Parametric Superconducting
Cavity , C. W. S. CHANG, A. M. VADIRAJ, IQC, ECE, University of Waterloo, P. FORN-DAZ, IQC, University of Waterloo, C. M. WILSON, IQC, ECE,
University of Waterloo Parametric processes in microwave system are a source of nonclassical radiation with a number of potential applications in quantum
information processing. Here we have implemented and experimentally verified a source of entangled microwave fields. Implementing a tunable, multimode
microwave resonator with 3 modes in the common 4-12 GHz range, we performed two-mode parametric down-conversion between pairs of modes and observed
the induced correlations in their voltage quadratures. With the system gain and noise calibrated using a shot noise tunnel junction, we have verified pairwise
entanglement among the frequency modes. By introducing a second pump tone, its possible to simultaneously observe correlations between all 3 modes. We
study the possibility of generating multimode entanglement in this way.
1:03PM F51.00008 Non-resonant interactions between superconducting circuits coupled

through a dc-SQUID , X. Y. JIN, F. LECOCQ, K. CICAK, S. S. KOTLER, G. A. PETERSON, J. D. TEUFEL, J. AUMENTADO, R. W.
SIMMONDS, National Institute of Standards and Technology, 325 Broadway St, Boulder, CO 80305 We use a flux-biased direct current superconducting
quantum interference device (dc-SQUID) to generate non-resonant tunable interactions between transmon qubits and resonators modes. By modulating the
flux to the dc-SQUID, we can create an interaction with variable coupling rates from zero to greater than 100 MHz. We explore this system experimentally
and describe its operation. Parametric coupling is important for constructing larger coupled systems, useful for both quantum information architectures and
quantum simulators.
1:15PM F51.00009 Preparing quasienergy states on demand: a parametric oscillator , YAXING

ZHANG, Physics Department, Yale University, MARK DYKMAN, Physics and Astronomy Department, Michigan State University We study a parametrically
driven nonlinear oscillator where the driving frequency is close to twice the oscillator eigenfrequency. We show that, by judiciously choosing the frequency
detuning, one can prepare any even quasienergy (Floquet) state of the oscillator by adiabatically increasing the driving strength where the oscillator is initially in
the ground state. This is a consequence of a remarkable feature of the system: the quasienergies of the Floquet states do not cross each other with the varying
field strength, but can cross with the varying frequency detuning. For sufficiently strong field, the lowest (or highest, depending on the sign of the Duffing
nonlinearity parameter) quasienergy state is a symmetric or an antisymmetric superposition of two (generally squeezed) coherent states of the oscillator with
the same amplitudes and opposite phases. We find the Wigner distribution of the prepared states. We also discuss the Landau-Zener transitions in the Floquet
dynamics and show that one can prepare on demand a superposition of quasienergy states via controlled nonadiabaticity. Of special interest is the transient
radiation emitted by the oscillator after it has been prepared in a given quasienergy state. We find the characteristic spectrum of this radiation.
1:27PM F51.00010 Purcell protection with strong measurability in a longitudinally coupled

three-qubit system1 , SUMERU HAZRA, SUMAN KUNDU, TANAY ROY, MADHAVI CHAND, MEGHAN P. PATANKAR, R. VIJAY, Tata Institute
of Fundamental Research, Mumbai 400005 The standard dispersive readout technique in circuit-QED introduces a channel of relaxation via the measurement
cavity due to the Purcell effect. Detuning the qubit from the cavity to suppress Purcell decay reduces the dispersive shift while Purcell filters require additional
microwave circuitry. We propose a novel multi-qubit circuit, the trimon, where three coupled anharmonic oscillator modes behave as three longitudinally
coupled qubits in the 3D circuit-QED architecture. One dipolar mode is coupled to the cavity directly whereas the other orthogonal dipolar mode and the
quadrupolar mode are ideally uncoupled from the resonator and hence Purcell protected. The directly coupled qubit leads to the standard dispersive shift on the
cavity while the uncoupled qubits show dispersive shifts via the inter-qubit longitudinal coupling. We will demonstrate the Purcell protection of the uncoupled
qubits when the coupled qubit is tuned very close to the resonator frequency for strong dispersive shift. Finally, we will discuss the potential of this device as
an ideal qubit to replace the standard transmon qubits in many applications. Reference: arXiv:1610.07915.
1 Funding: Department of Atomic Energy, Govt. of India
1:39PM F51.00011 Multi-mode superconducting circuit implementing all-to-all longitudinal

coupling in a five qubit system , MADHAVI CHAND, SUMAN KUNDU, TANAY ROY, SUMERU HAZRA, MEGHAN P. PATANKAR,
R. VIJAY, Tata Institute of Fundamental Research Recently, we introduced a new multi-mode quantum device called the trimon to implement three
transmon-like qubits with pairwise longitudinal coupling. Here, we extend that idea to a superconducting circuit with five normal modes and show the
experimental characterization of the resulting five qubits. We will present data confirming their transmon-like properties and viable coherence times. We will
also characterize the coupling of these modes to one another and to their environment. We will discuss the possibility of constructing circuits with larger number
of normal modes and a general formalism to theoretically analyse such systems. We will conclude by discussing potential applications in quantum information
processing. Reference: arXiv: 1610:07915.
1:51PM F51.00012 Quantum correlations in microwave frequency combs1 , THOMAS WEISSL, SHAN W.
JOLIN, DAVID B. HAVILAND, KTH- Royal Institute of Technology, Stockholm, DEPARTMENT OF APPLIED PHYSICS TEAM Non-linear superconducting
resonators are used as parametric amplifiers in circuit quantum electrodynamics experiments [1]. When a strong pump is applied to a non-linear microwave
oscillator, it correlates vacuum fluctuations at signal and idler frequencies symmetrically located around the pump, resulting in two-mode squeezed vacuum.
When the non-linear oscillator is pumped with a frequency comb, complex multipartite entangled states can be created as demonstrated with experiments in the
optical domain [2, 3]. Such cluster states are considered to be a universal resource for one-way quantum computing. With our microwave measurement setup
it is possible to pump and measure response at as many as 42 frequencies in parallel, with independent control over all pump amplitudes and phases. We show
results of two-mode squeezing for of pairs of tones in a microwave frequency comb. The squeezing is created by four-wave mixing of a pump tone applied to a
non-linear coplanar-waveguide resonator. [1] E. Tholen et al., Appl. Phys. Lett. 90, 253509 (2007) [2] M. Chen et al., PRL 112, 120505 (2014) [3] J. Roslund
et al., Nat. Phot. 2013.340 (2013)
1 We acknowledge financial support from the Knut and Alice Wallenberg foundation.
2:03PM F51.00013 Engineering matter interactions using squeezed vacuum1 , SINA ZEYTINOGLU,
Institute for Theoretical Physics, ETH Zurich, CH-8093 Zurich, Switzerland, ATAC IMAMOGLU, Institute of Quantum Electronics, ETH Zurich, CH-8093
Zurich, Switzerland, SEBASTIAN HUBER, Institute for Theoretical Physics, ETH Zurich, CH-8093 Zurich, Switzerland Virtually all interactions that are
relevant for atomic and condensed matter physics are mediated by the quantum fluctuations of the electromagnetic field vacuum. Consequently, controlling
the latter can be used to engineer the strength and the range of inter-particle interactions. Recent experiments have used this premise to demonstrate novel
quantum phases or entangling gates by embedding electric dipoles in photonic cavities or waveguides which modify the electromagnetic fluctuations. In this
talk, we demonstrate theoretically that the enhanced fluctuations in the anti-squeezed quadrature of a squeezed vacuum state allows for engineering interactions
between electric dipoles without the need for a photonic cavity or waveguide. Thus, the strength and range of the resulting dipole-dipole coupling can be
engineered by dynamically changing the spatial profile of the squeezed vacuum in a travelling-wave geometry.
1 ETH Zurich
Session F52 GQI: Semiconducting QC: Charge Noise and Electrical Control 399 - Michael Stewart,
NIST
11:15AM F52.00001 Mitigating the effects of charge noise and improving the coherence of a
quantum dot hybrid qubit , BRANDUR THORGRIMSSON, Univ of Wisconsin, Madison, DOHUN KIM, Seoul National University, South
Korea, YUAN-CHI YANG, C.B. SIMMONS, DANIEL R. WARD, RYAN H. FOOTE, D. E. SAVAGE, M. G. LAGALLY, MARK FRIESEN, S. N. COPPERSMITH,
M. A. ERIKSSON, Univ of Wisconsin, Madison The quantum dot hybrid qubit, which can be viewed as a hybrid between a charge and spin qubit, is formed
with three electrons in a double dot. The qubit is operated without any magnetic fields and exhibits both spin-qubit-like stability and charge-qubit-like speeds.
Here we show that charge noise is the main source of decoherence for the hybrid qubit, and demonstrate that its effect can be mitigated in two ways: by
modifying the qubits internal parameters or by changing its operating regime. By combining these methods, we have increased a hybrid qubits free induction
decay time from 11 ns to 127 ns, and its Rabi decay time from 33 ns to over 1 s. Additionally, we show that the longest Rabi decay times are not limited by
fluctuations of the qubit energy but by fluctuations of the Rabi frequency (both of which arise from charge noise). This work was supported in part by ARO
(W911NF-12-0607) and by NSF (DMR-1206915 and PHY-1104660). Development and maintenance of the growth facilities used for fabricating samples was
supported by DOE (DE-FG02-03ER46028). This research utilized NSF-supported shared facilities at the University of Wisconsin-Madison.
11:27AM F52.00002 Charge-noise-insensitive gate operations for always-on, exchange-only

qubits , YUN-PIL SHIM, CHARLES TAHAN, Laboratory for Physical Sciences Exchange-only qubit in a triple quantum dot allows for exchange-only
implementation of all gate operations. In addition to the long gate pulses to implement qubit gate operations, exchange operation makes qubit gates susceptible
to charge noise since the charge and spin degrees of freedom are coupled during exchange operations. There have been efforts to find sweet spots for qubit
operations that are insensitive to charge noise, such as resonant exchange (RX) qubit which operates on a partial sweet spot and symmetric operation point
(SOP) that offers a dynamical sweet-spot for pair-wise exchange interactions. We present an always-on, exchange-only (AEON) qubit that offers a true sweet
spot to charge noise on the quantum dot energy levels [1]. Further, our qubit system allows for all single- and two-qubit gate operations to be done at sweet
spots using only DC-pulses to tune the couplings between the dots, while only taking one pulse for an encoded two-qubit entangling operation. We show that
AEON qubit can be considered as a generalization of SOP to three spin system, and present numerical simulations for SOP operations. [1] Yun-Pil Shim and
Charles Tahan, Phys. Rev. B 93, 121410(R) (2016).
11:39AM F52.00003 Three-spin qubits under the influence of tunneling noise1 , MAXIMILIAN RUSS,
GUIDO BURKARD, Department of Physics, University of Konstanz, D-78457 Konstanz, Germany We investigate the behavior of qubits consisting of three
electron spins in double and triple quantum dots subject to external electric fields 2 . Our model includes two independent bias parameters, and M , and two
independent tunnel couplings, tl and tr , which all couple to external electromagnetic fields and can be controlled in experiments by gate voltages applied to the
quantum dot structures. By varying the detuning parameters one can switch the qubit type by shifting the energies in the single quantum dots thus changing
the electron occupancy in each dot resulting in different qubit encodings. We focus on random electromagnetic field fluctuations, i.e., charge noise, at each
gate resulting in dephasing of the qubit. We pay special attention to charge noise with respect to the tunnel couplings due to recent interest in symmetric gate
operations where the tunnel barrier is controlled. We search for sweet spots and double sweet spots, working points which are least susceptible to noise and
compare the results to detuning noise. As a result, we show the absence of non-trivial double sweet spots in the case for tunneling noise.
1 Funded by ARO through grant No. W911NF-15-1-0149

2 M. Russ, F. Ginzel, and G. Burkard, arXiv:1607.02351 (2016) (accepted for Phys. Rev. B)
11:51AM F52.00004 Effects of charge noise on a pulse-gated singlet-triplet S T qubit1 , ZHENYI

QI, MARK FRIESEN, SUSAN COPPERSMITH, MAXIM VAVILOV, UW-Madison We study the dynamics of a pulse-gated semiconductor double quantum
dot qubit. In recent experiments on S T qubits, the coherence times are relatively long, but the visibility of the quantum oscillations is low. We argue that
these observations are consistent with a theory that incorporates decoherence arising from charge noise that gives rise to detuning fluctuations of the double
dot. Because effects from charge noise are largest near the singlet-triplet avoided level crossing, the visibility of the oscillations are low when the singlet-triplet
avoided level crossing occurs in the vicinity of the charge degeneracy point crossed during the manipulation, but there is only modest dephasing at the large
detuning value at which the quantum phase accumulates. This theory agrees well with experimental data and predicts that the visibility can be increased greatly
by appropriate tuning of the interdot tunneling rate.
1 ArmyResearch Office Grant W911NF-12-0607 and W911NF-15-1-0248; National Science Foundation (NSF) Grants DMR-1206915, DMR-1121288 and
PHY-1104660; the Office of Naval Research Award #N00014-15-1-0029; Department of Energy Grant DE-FG02-03ER46028;
12:03PM F52.00005 Comparison of charge offset drift in Si/SiO2 based single electron devices
of differing geometry , BINHUI HU, University of Maryland-College Park, NEIL M. ZIMMERMAN, M. D. STEWART, JR., National Institute of
Standards and Technology Practical applications of single electron devices (SEDs) require that each SED is stable during operation. However, a low-frequency
time instability known as charge offset drift is present in real SEDs. Experimentally, it is well established that the charge offset drift is large in Al/AlOx based
SEDs (Q0 >1e) and minimal in mesa-etched Si/SiO2 based silicon on insulator (SOI) devices (Q0 <0.01e) [1]. This result has been interpreted to be a
consequence of intrinsic material properties. Specifically, the level of interaction between TLS defects present in the amorphous insulators, AlOx and SiO2 , is
distinctly different [1]. We will present recent measurements on Si/SiO2 -based single-layer SEDs fabricated on bulk wafers which show appreciable charge offset
drift, in discrepancy with the above interpretation. We will discuss these results in the context of the origin of charge offset drift in the Si/SiO2 material system
and the role being played by device structure. [1] M. D. Stewart, Jr. and Neil M. Zimmerman, Appl. Sci. 2016, 6(7), 187, and references therein.
12:15PM F52.00006 Lifting of Spin Blockade by Charged Impurities in Si-MOS Double Quan-
tum Dot Devices1 , CAMERON KING, University of Wisconsin, Madison, JOSHUA SCHOENFIELD, University of California, Los Angeles, M. J.
CALDERON, Instituto de Ciencia de Materiales de Madrid, ICMM-CSIC, BELITA KOILLER, ANDRE SARAIVA, Instituto de Fsica, Universidade Federal do
Rio de Janiero, XUEDONG HU, State University of New York, Buffalo, HONG-WEN JIANG, University of California, Los Angeles, MARK FRIESEN, S. N.
COPPERSMITH, University of Wisconsin, Madison Fabricating quantum dots in silicon metal-oxide-semiconductor (MOS) for quantum information process-
ing applications is attractive because of the long spin coherence times in silicon and the potential for leveraging the massive investments that have been made
for scaling of the technology for classical electronics. One obstacle that has impeded the development of electrically gated MOS singlet-triplet qubits is the lack
of observed spin blockade, where the tunneling of a second electron into a dot is fast when the two-electron state is a singlet and slow when the two-electron
state is a triplet, even in samples with large singlet-triplet energy splittings. We show that this is a commonly exhibited problem in MOS double quantum dots,
and present evidence that the cause is stray positive charges in the oxide layer inducing accidental dots near the devices active region that allow spin blockade
lifting.
1 This
work was supported by ARO (W911NF-12-1-0607), NSF (IIA-1132804), the Department of Defense under Contract No. H98230-15-C 0453, ARO
(W911NF-14-1-0346), NSF (OISE-1132804), ONR (N00014-15-1-0029), and ARO (W911NF-12-R-0012).
12:27PM F52.00007 Cobalt micro-magnet integration on silicon MOS quantum dots , JULIEN
CAMIRAND LEMYRE, SOPHIE ROCHETTE, Institut quantique and Departement de physique, Universite de Sherbrooke, JOHN ANDERSON, RONALD P.
MANGINELL, TAMMY PLUYM, DAN WARD, MALCOM S. CARROLL, Sandia National Laboratories, Albuquerque, MICHEL PIORO-LADRIERE, Institut
quantique and Departement de physique, Universite de Sherbrooke & Candian Institut for Advanced Research, CIFAR Integration of cobalt micro-magnets
on silicon metal-oxide-semiconductor (MOS) quantum dot devices has been investigated. The micro-magnets are fabricated in a lift-off process with e-beam
lithography and deposited directly on top of an etched poly-silicon gate stack. Among the five resist stacks tested, one is found to be compatible with our
MOS specific materials (Si and SiO2 ). Moreover, devices with and without additional Al2 O3 insulating layer show no additional gate leakage after processing.
Preliminary transport data indicates electrostatic stability of our devices with integrated magnets. This work was performed, in part, at the Center for Integrated
Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a
multi-program laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy under Contract No. DE-AC04-
94AL85000.
12:39PM F52.00008 Coherent Oscillations in Silicon Double Quantum Dots due to Meissner-
screened Magnetic Field Gradients , DEVIN UNDERWOOD, HRL Laboratories We report on observation of coherent singlet-triplet
oscillations of isotopically enhanced Si/SiGe quantum-dot qubits due to the screening of an applied magnetic field by superconducting aluminum gates. The
qubits employ overlapping accumulation-mode gates [1] for which magnetostatic modeling indicates an expected dot-to-dot field gradient of order 1 mT per
tesla of applied field. The observed oscillations are consistent with these estimates, correspondingly showing frequencies of a few MHz for applied magnetic
fields less than about 50 mT. In the 10-100 mT field range, oscillation frequencies change dramatically as the magnetic field is changed, consistent with crossing
critical fields for the various geometries of superconducting gates. At much higher magnetic fields, weaker paramagnetic gradients due to other sources are
observed as previously reported [2]. Static Meissner gradients are superimposed over 1/f magnetic noise, which is likely due to residual 29-Si nuclear spins [2].
These superconducting gradients may be used to help evaluate sources of magnetic noise in spin qubits. [1] M.G. Borselli et al., Nanotechnology 26, 375202
(2015) [2] K. Eng et al., Sci. Adv. 1, e1500214 (2015)
12:51PM F52.00009 Vibration-induced electrical noise in a cryogen-free dilution refrigerator:

Characterization, mitigation, and impact on qubit coherence1 , ARNE LAUCHT, RACHPON KALRA, JUAN P.
DEHOLLAIN, DANIEL BAR, SOLOMON FREER, STEPHANIE SIMMONS, JUHA T. MUHONEN, ANDREA MORELLO, University of New South Wales,
Australia Cryogen-free low-temperature setups are becoming more prominent in experimental science due to their convenience and reliability, and concern
about the increasing scarcity of helium as a natural resource. Despite not having any moving parts at the cold end, pulse tube cryocoolers introduce vibrations
that can be detrimental to the experiments. We characterize the coupling of these vibrations to the electrical signal observed on cables installed in a cryogen-free
dilution refrigerator. The dominant electrical noise is in the 510 kHz range and its magnitude is found to be strongly temperature dependent. We test the
performance of different cables designed to diagnose and tackle the noise, and find triboelectrics to be the dominant mechanism coupling the vibrations to the
electrical signal. Flattening a semi-rigid cable or jacketing a flexible cable in order to restrict movement within the cable, successfully reduces the noise level
by over an order of magnitude. Furthermore, we characterize the effect of the pulse tube vibrations on an electron spin qubit device in this setup. Coherence
measurements are used to map out the spectrum of the noise experienced by the qubit, revealing spectral components matching the spectral signature of the
pulse tube.
1 This research was funded by the Australian Research Council (CE110001027) and the US Army Research Office (W911NF-13-1-0024).
1:03PM F52.00010 Silicon based cryogenic platform for the integration of qubit and classical
control chips , T. LEONHARDT, A. HOLLMANN, D. JIROVEC, R. NEUMANN, B. KLEMT, S. KINDEL, JARA-Institute for Quantum Information,
RWTH Aachen University, M. KUCHARSKI, G. FISCHER, Innovations for High Performance Microelectronics, Frankfurt (Oder), D. BOUGEARD, Institut fr
Experimentelle und Angewandte Physik, Universitaet Regensburg, H. BLUHM, L. R. SCHREIBER, JARA-Institute for Quantum Information, RWTH Aachen
University Electrostatically confined electron-spin-qubits proved viable for quantum information processing [1-3]. Yet their up-scaling not only demands
improvement of physical qubits, but also the development and cryogenic integration of classical control hardware. Therefore, we created a platform to integrate
quantum chips and classical electronics. These multilayer interposer chips incorporate passive circuit elements, high bandwidth coplanar wave guides and
interconnects for electron spin resonant qubit control as well as low impedance DC microstrips reducing EM-crosstalk from AC to DC lines. We used the
interposer for measurements of a Si/SiGe quantum dot at 30 mK. We also characterized a commercial voltage controlled oszillator (VCO) based on hetero-
bipolar transistors [4]. Tunable about 30 GHz it is ideal for electron spin resonant qubit control. Cooled from 300 to 4 K it exhibits a slightly increased output
power and frequency, while the phase noise level is constant. The device remains functional up to magnetic fields of 6 T. [1] M.Veldhorst et al. Nature 526(2015)
[2] E.Kawakami et al. PNAS 113(2016) [3] K.Takeda et al. Sci.Adv. 2(2016) [4] M.Kucharski et al. Proc. EuMIC (2016)
1:15PM F52.00011 Testing of a bottom-up approach for electrically contacting nanoscale quan-
tum electronic devices , ARUNA RAMANAYAKA, National Institute of Standards and Technology, HYUN-SOO KIM, KE TANG, University
of Maryland, National Institute of Standards and Technology, M. D. STEWART, JR., J. M. POMEROY, National Institute of Standards and Technology
We present a complementary metaloxidesemiconductor (CMOS) technology compatible bottom-up approach for realizing electrical connections to nanoscale
quantum electronic devices. State of the art fabrication methods used for making external electrical contacts to nanoscale devices utilizes complex, time
consuming, and expensive fabrication techniques. In order to simplify the fabrication of these electrical contacts, we create pre-pattered electrical contact wires
that are degenerately doped regions in the substrate and extend down to micrometer scale using photolithography and low energy ion implantation. With this
approach we are able not only to bring external electrical contacts close to a single field of view of a scanning tunneling microscope (STM), approximately 10
m x 10 m area, allowing the STM to draw direct electrical connections between these external electrical lines and the nanoscale device, but also to cut down
the fabrication time considerably by fabricating pre-patterned electrical contacts at wafer scale. However, proximity of these implant lines has to be restricted
due to the diffusion of implanted ions during high temperature processing of Si substrates, e.g., substrate preparation, implant activation, and oxidation. We will
discuss the limitations for different high temperature processing methods, and electrical measurements of a nanoscale device using pre-defined external contacts.
1:27PM F52.00012 Single Electron Charge Pumping in CMOS Devices , ROY MURRAY, NIST - Natl Inst
of Stds & Tech , JUSTIN K. PERRON, Department of Physics, California State University San Marcos, MD STEWART, JR., NEIL M. ZIMMERMAN, NIST -
Natl Inst of Stds & Tech Achieving a large current simultaneously with low uncertainty remains the central challenge for electrical current metrology. Silicon
based single electron devices offer a unique opportunity to increase current by parallelizing devices due to their superb temporal stability. As a first step on
this path, we present results on individual devices fabricated at NIST in the silicon on insulator architecture operated as single electron pumps. We will present
results from devices operated in both turnstile and ratchet pumping mode, where the former has a bias applied across the device, and the latter can be operated
with no bias. We will discuss error rates both as a function of device operation mode and temperature of the device.
1:39PM F52.00013 Charge noise in quantum dot qubits: beyond the Markovian
approximation.1 , YUAN-CHI YANG, MARK FRIESEN, S. N. COPPERSMITH, Univ of Wisconsin, Madison Charge noise is a limiting factor
in the performance of semiconductor quantum dot qubits, including both spin and charge qubits. In this work, we develop an analytical formalism for treating
semiclassical noise beyond the Markovian approximation, which allows us to investigate noise models relevant for quantum dots, such as 1/f noise. We apply our
methods to both charge qubits and quantum dot hybrid qubits, and study the effects of charge noise on single-qubit rotations in these systems. The formalism
is also directly applicable to the case of strong microwave driving, for which the rotating wave approximation breaks down.
1 This work was supported in part by ARO (W911NF-12-0607) and ONR (N00014-15-1-0029), and the University of Wisconsin-Madison.
1:51PM F52.00014 Low frequency charge noise comparison in Si/SiO2 and Si/SiGe quantum
dots to assess suitability for quantum computing1 , BLAKE FREEMAN, JOSHUA SCHOENFIELD, HONGWEN JIANG, Univ
of California - Los Angeles We directly compare the low frequency charge noise in Si/SiO2 and Si/SiGe gate defined quantum dots by using devices with
identically patterned gates and similar fabrication procedures. Charge noise figures are obtained by measuring the low frequency 1/f current noise through the
biased quantum dots in the coulomb blockade regime. The current noise is normalized and used to extract a measurement of the potential energy noise in the
system. The temperature dependence of this noise and other recent measurements will be discussed. Ultimately we find the measured charge noise in Si/SiO2
compares favorably with that of the SiGe device as well as previous measurements made on other substrates suggesting Si/SiO2 is a viable candidate for spin
based quantum computing.
1 This work is supported by U.S. ARO through Grant No. W911NF1410346.
2:03PM F52.00015 Spin qubit transport in a double quantum dot1 , XINYU ZHAO, XUEDONG HU, University
at Buffalo, SUNY Long distance spin communication is a crucial ingredient to scalable quantum computer architectures based on electron spin qubits. One
way to transfer spin information over a long distance on chip is via electron transport. Here we study the transport of an electron spin qubit in a double
quantum dot by tuning the interdot detuning voltage. We identify a parameter regime where spin relaxation hot-spots can be avoided and high-fidelity spin
transport is possible. Within this parameter space, the spin transfer fidelity is determined by the operation speed and the applied magnetic field. In particular,
near zero detuning, a proper choice of operation speed is essential to high fidelity. In addition, we also investigate the modification of the effective g-factor by
the interdot detuning, which could lead to a phase error between spin up and down states. The results presented in this work could be a useful guidance for
experimentally achieving high-fidelity spin qubit transport.
1 We thank financial support by US ARO via grant W911NF1210609.

Session F53 GSOFT DBIO: Biological Materials Self-Assembly 287 - Jens Glaser Patrick Charbonneau,
University of Michigan, Duke University
11:15AM F53.00001 Amyloid fibrils: formation, replication, and physics behind them , ANDELA
SARIC, University College London The assembly of normally soluble proteins into long fibrils, known as amyloids, is associated with a range of pathologies,
including Alzheimers and Parkinsons diseases. A large number of structurally unrelated proteins form this type of fibrils, and we are in a pursuit of physical
principles that underlie the amyloid formation and propagation. We show that small disorders oligomers, which are increasingly believed to be the prime cause
for cellular toxicity, serve as nucleation centers for the fibril formation. We then relate experimentally measurable kinetic descriptors of amyloid aggregation to
the microscopic mechanisms of the process. Once formed, amyloid fibrils can catalyse the formation of new oligomers and fibrils in a process that resembles
self-replication. By combining simulations with biosensing and kinetic measurements of the aggregation of Alzheimers A peptide, we propose a mechanistic
explanation for the self-replication of protein fibrils, and discuss its thermodynamic signature. Finally, we consider the design of possible inhibitors of the fibril
self-replication process. Mechanistic understandings provided here not only have implications for future efforts to control pathological protein aggregation, but
are also of interest for the rational assembly of bionanomaterials, where achieving and controlling self-replication is one of the unfulfilled goals.
11:51AM F53.00002 Coarse-grained models of key self-assembly processes in HIV-1 , JOHN GRIME,
The University of Chicago Computational molecular simulations can elucidate microscopic information that is inaccessible to conventional experimental
techniques. However, many processes occur over time and length scales that are beyond the current capabilities of atomic-resolution molecular dynamics (MD).
One such process is the self-assembly of the HIV-1 viral capsid, a biological structure that is crucial to viral infectivity. The nucleation and growth of capsid
structures requires the interaction of large numbers of capsid proteins within a complicated molecular environment. Coarse-grained (CG) models, where degrees
of freedom are removed to produce more computationally efficient models, can in principle access large-scale phenomena such as the nucleation and growth of
HIV-1 capsid lattice. We report here studies of the self-assembly behaviors of a CG model of HIV-1 capsid protein, including the influence of the local molecular
environment on nucleation and growth processes. Our results suggest a multi-stage process, involving several characteristic structures, eventually producing
metastable capsid lattice morphologies that are amenable to subsequent capsid dissociation in order to transmit the viral infection.
12:27PM F53.00003 Chemically-controlled Assembly of Functional Protein Architectures1 , FAIK

TEZCAN, University of California, San Diego Proteins represent the most versatile building blocks available to living organisms or the laboratory scientist
for constructing functional materials and molecular devices. Underlying this versatility is an immense structural and chemical heterogeneity that renders the
programmable self-assembly of proteins an extremely challenging design task. To circumvent the challenge of designing extensive non-covalent interfaces for
controlling protein self-assembly, we have endeavored to use chemical bonding strategies based on fundamental principles of inorganic and supramolecular
chemistry. These strategies have resulted in discrete or infinite, 1-, 2- and 3D protein architectures that display high structural order over large length scales
(yet are dynamic/adaptive and stimuli-responsive) and possess new emergent chemical/physical properties.
1 This work was supported by the DOE (DE-FG02-10ER46677) and the NSF (DMR-1602537).
1:03PM F53.00004 Simulations of self-assembling DNA , JONATHAN DOYE, University of Oxford The ability of
complementary sequences of DNA to self assemble has been harnessed by DNA nanotechnology to create an extremely impressive array of DNA nanostructures.
Even now, over ten years since Rothemunds first smiley-faced DNA origami appeared on the cover of Nature, it seems remarkable that such complex structures
can form so easily. As probing the mechanisms of assembly is experimentally difficult, molecular simulations can potentially provide important microscopic
insights. In this talk, I will describe our attempts to uncover the fundamentals of DNA self-assembly using oxDNA, a coarse-grained model of DNA developed
in Oxford. Starting from a consideration of the hybridization of two strands to form a single duplex, I will consider the assembly of progressively more complex
structures, including the protein-like folding of a single strand of DNA, DNA origami and DNA bricks. A particular emphasis will be on the complexities that
arise from the polymeric and double helical nature of DNA, such as wrapping, threading, and kinetic traps where further assembly progress is topologically
inhibited.
1:39PM F53.00005 Ion transport across the biological membrane by computational protein
design1 , GEVORG GRIGORYAN, Dartmouth College The cellular membrane is impermeable to most of the chemicals the cell needs to take in or
discard to survive. Therefore, transportersa class of transmembrane proteins tasked with shuttling cargo chemicals in and out of the cellare essential to all
cellular life. From existing crystal structures, we know transporters to be complex machines, exquisitely tuned for specificity and controllability. But how could
membrane-bound life have evolved if it needed such complex machines to exist first? To shed light onto this question, we considered the task of designing
a transporter de novo. As our guiding principle, we took the alternating-access modela conceptual mechanism stating that transporters work by rocking
between two conformations, each exposing the cargo-binding site to either the intra- or the extra-cellular environment. A computational design framework
was developed to encode an anti-parallel four-helix bundle that rocked between two alternative states to orchestrate the movement of Zn(II) ions across the
membrane. The ensemble nature of both states was accounted for using a free energy-based approach, and sequences were chosen based on predicted formation
of the targeted topology in the membrane and bi-stability. A single sequence was prepared experimentally and shown to function as a Zn(II) transporter in lipid
vesicles. Further, transport was specific to Zn(II) ions and several control peptides supported the underlying design principles. This included a mutant designed
to retain all properties but with reduced rocking, which showed greatly depressed transport ability. These results suggest that early transporters could have
evolved in the context of simple topologies, to be later tuned by evolution for improved properties and controllability. Our study also serves as an important
advance in computational protein design, showing the feasibility of designing functional membrane proteins and of tuning conformational landscapes for desired
function.
1 Alfred P. Sloan Foundation Research Fellowship
Tuesday, March 14, 2017 12:30PM - 2:00PM

Session F60 Graduate Student Lunch with the Experts Hall I-1 -
12:30PM F60.00001 Lunch with the Experts

Session G1 Poster Session I (2:00pm - 5:00pm) Exhibit Hall J -
G1.00001 UNDERGRADUATE RESEARCH
G1.00002 Lattice-Boltzmann-based simulations of diffusiophoresis of colloids and cells , JOSHUA

CASTIGLIEGO, JENNIFER KREFT PEARCE, Department of Physics, Roger Williams University Increasing environmental degradation due to plastic
pollutants requires innovative solutions that facilitate the extraction of pollutants without harming local biota. We present results from a lattice-Boltzmann-base
Brownian Dynamics simulation on diffusiophoresis and the separation of particles within the system. A gradient in viscosity that simulates a concentration
gradient in a dissolved polymer allows us to separate various types of particles based on their deformability. As seen in previous experiments, simulated particles
that have a higher deformability react differently to the polymer matrix than those with a lower deformability. Therefore, the particles can be separated from each
other. The system described above was simulated with various concentration gradients as well as various Soret coefficients in order to optimize the separation
of the particles. This simulation, in particular, was intended to model an oceanic system where the particles of interest were motile and nonmotile plankton and
microplastics. The separation of plankton from the microplastics was achieved.
G1.00003 Electric Current Flow Through Two-Dimensional Networks1 , MALLORY GASPARD, Rensselaer
Polytech Inst In modern nanotechnology, two-dimensional atomic network structures boast promising applications as nanoscale circuit boards to serve as the
building blocks of more sustainable and efficient, electronic devices. However, properties associated with the network connectivity can be beneficial or deleterious
to the current flow. Taking a computational approach, we will study large uniform networks, as well as large random networks using Kirchhoff0 s Equations in
conjunction with graph theoretical measures of network connectedness and flows, to understand how network connectivity affects overall ability for successful
current flow throughout a network. By understanding how connectedness affects flow, we may develop new ways to design more efficient two-dimensional
materials for the next generation of nanoscale electronic devices, and we will gain a deeper insight into the intricate balance between order and chaos in the
universe.
1 Rensselaer Polytechnic Institute, SURP Institutional Grant
G1.00004 Mossbauer investigation of scandium oxide-hematite nanoparticles , MARK ALLWES, MONICA

SORESCU, Duquesne University Scandium oxide-doped hematite, xSc2O3*(1-x)alpha-Fe2O3 with molar concentration x=0.1, 0.3, and 0.5 was prepared by
using ball milling, taking samples at times 0, 2, 4, 8, and 12 hours. The resulting Mossbauer spectra of the nanoparticles systems were parameterized using
NORMOS-90. For each concentration, the spectra at 0 hours only consisted of 1 sextet, as the substitution of Sc2O3 into Fe2O3 did not appear until after 2
hours of ball milling time (BMT). Concentration x=0.1 at BMT 2hours consisted of 2 sextets while x=0.3 and 0.5 were fit with 1 sextet and 1 quadrupole-split
doublet. Concentration x=0.1 at BMT 4 and 8 hours consisted of 3 sextets, and at BMT 12 hours consisted of 4 sextets. For concentrations x=0.3 and 0.5
at BMT 4, 8, and 12 hours the spectra were fit with 3 sextets and 1 quadrupole-split doublet. With increasing initial concentration, the appearance of the
quadrupole-split doublet became more pronounced, indicating the substitution of Fe into Sc2O3 occurred. But for x=0.1, the BMT did influence the number
of sextets needed, causing an increase in substitution of Sc2O3 into Fe2O3.
G1.00005 Searching Features in Primordial Power Spectrum with Planck 2015 , CHENXIAO ZENG,
ELY KOVETZ, MARC KAMIONKOWSKI, Johns Hopkins Univ Inflation is a stage of the early universe describing the exponential expansion of the space,
converting microscopic primordial fluctuation in the universe into the seeds of macroscopic cosmological structure we witness today. The primordial power
spectrum quantifies the primordial fluctuation in the inflationary epoch of the early universe in Fourier space, giving the power variation as a function of scale k.
In this project, we plan to search features on the spectrum by using the latest observed data from the Planck satellite, allowing us to probe into the inflationary
models. We mainly focus on the inflationary model with sinusoidal perturbation on the spectrum, because the amplitude and frequency of the perturbation
relate to inflation potential, which enables us to dig into the physical property of inflation. Using a modified Boltzmann code and implementing the Markov
Chain Monte Carlo method, we are able to derive constraints on the oscillation parameters.
G1.00006 Calculation of forces in the KKR method , JONAS FRIEDRICH SCHAEFER, MICHAEL CZERNER, CHRISTIAN
HEILIGER, Justus-Liebig Universitt Giessen Although the general method of calculating forces on atomic nuclei in the KKR formalism seems to be simple,
a closer investigation reveals major challenges:
First, Hellmann-Feynman forces are very sensitive to small deviations from a spherical core electron density. Given that spherical symmetry is a requirement for
fast convergence of the angular momentum expansion, this contribution needs special treatment. Further, the expression for the interstitial space contribution
(i.e., the space outside the Muffin-Tin spheres) is highly sensitive to the angular momentum cut-off, too.
We present quantitative studies to the aforementioned problems and trace them back to the underlying mathematical expressions. Based thereupon, we discuss
possible improvements to the calculational scheme.
G1.00007 Computational Study of the Bulk Properties of a Novel Molecule: alpha-Tocopherol-

Ascorbic Acid Surfactant1 , SHANNON STIRLING, HYE-YOUNG KIM, Southeastern Louisiana University, Hammond, LA 70471 Alpha-
tocopherol-ascorbic acid surfactant (EC) is a novel amphiphilic molecule of antioxidant properties, which has a hydrophobic vitamin E and a hydrophilic vitamin
C chemically linked [1]. We have developed atomistic force fields (g54a7) for a protonated (neutral) EC molecule. Our goal is to carry out molecular dynamics
(MD) simulations of protonated EC molecules using the newly developed force fields and study the molecular properties. First we ran energy minimization (EM)
with one molecule in a vacuum to obtain the low energy molecular configuration with emtol =10. We then used Packmol to insert 125 EC molecules in a 3nm
cube. We then performed MD simulations of the bulk system composed of 125 EC molecules, from which we measured the bulk density and the evaporation
energy of the molecular system. Gromacs2016 is used for the EM and MD simulation studies. We will present the results of the ongoing research. [1] C.E.
Astete, D. Dolliver, M. Whaley, L. Khachatryan, and C.M. Sabliov, ACS Nano 5(12), 9313-9325 (2011).
1 National Institute Of General Medical Sciences of the National Institutes of Health under Award Number P20GM103424 (Kim). Computational
resources were provided by the Louisiana Optical Network Initiative.
G1.00008 Testing for a Sterile Neutrino in Computer Models of the RNPS Short Baseline Nu-
clear Reactor Experiments.1 , RACHEL HUNTER, Northern Michigan University, DAVID ERNST, JOHN VASTOLA, Vanderbilt University,
NOAH AUSTIN, Washington State University In the 1980s and 90s a series of experiments were conducted to search for evidence of neutrino oscillations.
Data was collected on five of the six independent fundamental parameters relating to oscillation rates. The data was then used to produce an exclusion region
plot for values of the parameters. However, it was discovered that the experiments were not analyzed correctly and there are large gaps between theoretical and
experimental data. A fourth type of neutrino could be to blame for these gaps. The goal of this research project is to find evidence for or against a fourth type
of neutrino by a reanalysis of the old experiments. This part of the project attempts to reproduce the exclusion region plots for data taken at Rovno Nuclear
Power Station in order to validate a model of the original analysis. Thus far the reproduction of their exclusion region is close, but not a complete success.
Further work on the coding program will need to be completed in order to proceed with the next step in the reanalysis procedure.
1 National Science Foundation Grant 1263045
G1.00009 Image Recognition using Low-Cost Spatial Light Modulators , CHRIS SWEET, ROMULO OCHOA,
The College of New Jersey We have built a 4f Fourier optics setup, using two spatial light modulators, to study image recognition. The LCD spatial light
modulators (SLMs) were adapted from two overhead projectors. One of the SLMs is used to project an image of an object of interest. The second SLM,
used to project an aperture, is located at the Fourier transform plane. The apertures most common application is to filter high or low frequency components
of the Fourier transform of the projected object. The result, as viewed by a camera, is the loss of some details of the object. Using the second SLM allows
us to computer generate any type of aperture. By generating an aperture that specifically blocks the Fourier transform details of an object, we can eliminate
the image of the object as detected by the camera. Extending the approach to various objects and their respective Fourier transforms we have been able to
distinguish between objects and achieve simple image recognition.
G1.00010 Synthesis and Characterization of 2-D Materials1 , S PAZOS, Louisiana Tech Univ, P SAHOO, T AFANEH,
H RODRIGUEZ GUTIERREZ, Univ. of South Florida Atomically thin transition-metal dichacogenides (TMD), graphene, and boron nitride (BN) are two-
dimensional materials where the charge carriers (electrons and holes) are confined to move in a plane. They exhibit distinctive optoelectronic properties
compared to their bulk layered counterparts. When combined into heterostructures, these materials open more possibilities in terms of new properties and device
functionality. In this work, WSe2 and graphene were grown using Chemical Vapor Deposition (CVD) and Physical Vapor Deposition (PVD) techniques. The
quality and morphology of each material was checked using Raman, Photoluminescence Spectroscopy, and Scanning Electron Microscopy. Graphene had been
successfully grown homogenously, characterized, and transferred from copper to silicon dioxide substrates; these films will be used in future studies to build 2-D
devices. Different morphologies of WSe2 2-D islands were successfully grown on SiO2 substrates. Depending on the synthesis conditions, the material on each
sample had single layer, double layer, and multi-layer areas. A variety of 2-D morphologies were also observed in the 2-D islands.
1 This project is supported by the NSF REU grant 1560090 and NSF grant DMR-1557434.
G1.00011 An Exploratory Study of p (K + K )( + 0 )p in the GlueX Experiment at

Jefferson Lab1 , CHRISTOPHER BANKS, Norfolk State University, CARLOS SALGADO, Norfolk State University/Thomas Jefferson National Ac-
celerator Facility, GLUEX COLLABORATION Mesons are subatomic particles that have intermediate masses between electrons and protons and manifest
as quark-antiquark pairs kept together by the strong force (gluons). Quantum Chromodynamics (QCD) states the possibility for mesons manifested only
as gluons (glueballs) or as quarks and gluons (hybrids). Some of those hybrid mesons could have quantum numbers that are inaccessible to conventional
mesons (exotics). The GlueX detector at Jefferson Lab was built to search for exotic mesons at intermediate energies (2-3 GeV masses). The reaction
p (K + K )( + 0 )p is of interest for this study. By simulating the detector and the reconstruction acceptance and efficiency, and by using expected
signals and backgrounds through a detailed Monte Carlo, we have studied the possibilities of observing this reaction with the present GlueX configuration.
1 Department of Energy (DOE)
G1.00012 Solution Studies of PCBM , CHASE SHULDA, MARIAN TZOLOV, Department of Physics, Lock Haven University
Polymer solar cell devices are becoming more prevalent topics of research due to their ease of development. The active layer of the bulk heterojunction solar cell
is a mixture of a polymer and PCBM while they are mixed in a common solution. Upon fabricating polymer solar cells, it is imperative to create proper solutions
of PCBM with the polymers. PCBM is a semiconductor that is required in order to accept the photogenerated electrons. It is soluble in organic solvents such
as chlorobenzene (CB), dichlorobenzene (DCB), and toluene. Diiodooctane (DIO) was added frequently to the solution in order to improve the morphology of
the bulk heterojunction. We have studied the optical absorption of solutions of PCBM in CB, DCB, and toluene with and without DIO using spectrophotometer
Lambda 650. We have observed a difference in the absorption of PCBM in different solvents in the range around 760 nm. We will present an interpretation
based on the known electronic structure of PCBM. Our results give some guidance of the solvents which would lead to a better mixture between PCBM and
the photoactive polymer.
G1.00013 Photocurrent Spectroscopy of Polymer Solar Cells , RYAN ECKEL, MARIAN TZOLOV, Department
of Physics, Lock Haven University Photocurrent spectroscopy is an invaluable method of determining what wavelengths produce effective photocurrent.
The combination of the photocurrent spectra with the optical absorption allows for an in depth understanding of the efficiency of the solar cell at different
wavelengths. We will present results on the photocurrent and absorption spectra of bulk heterojunction solar cells based on the polymers PCPDTBT and P3HT
which have a different absorption range. They have been mixed with PC60BM to form the heterojunction. The PC60BM has maximum absorption in the near
UV range. Our results will cover this range in order to verify if the light absorbed in the PC60BM contributes to the photocurrent. Photocurrent spectroscopy
will allow us to see the contribution of the active layers absorption and their generation of photocurrent.
G1.00014 Development of Novel Nanomaterials Research Project at a Two-year College , DIANA

MIKHAIL, JOSE OROZCO, MELISSA RAMOS, SHAWN SANDERS, SLAVA BEKKER, SEWAN FAN, Hartnell Comm Coll At Hartnell College in California,
we are developing an undergraduate research program in the synthesis and characterization of metallic nanoparticles and semiconducting quantum nanomaterials.
We have synthesized silver nanoparticles using the Turkevich method. This method utilizes sodium citrate to reduce the silver ions from a silver nitrate solution.
We are in the process of trying to duplicate the synthesis with gold nanoparticles and characterize them as well. Due to recent reports on the prospect of
bandgap engineering of lead halide perovskite nanoparticles, we plan to synthesize methylammonium lead halide compounds and study their notable features.
To characterize the resultant nanoparticles, material science techniques such as UV-visible absorption spectroscopy, scanning electron microscopy and atomic
force microscopy would be used. At this conference, our synthetic and spectroscopic results would be presented.
G1.00015 Student-Built High-Altitude Balloon Payload with Sensor Array and Flight
Computer1 , RUSSELL JEFFERY, WILLIAM SLATON, University of Central Arkansas A payload was designed for a high-altitude weather bal-
loon. The flight controller consisted of a Raspberry Pi running a Python 3.4 program to collect and store data. The entire payload was designed to be versatile
and easy to modify so that it could be repurposed for other projects: The code was written with the expectation that more sensors and other functionality would
be added later, and a Raspberry Pi was chosen as the processor because of its versatility, its active support community, and its ability to interface easily with
sensors, servos, and other such hardware. For this project, extensive use was made of the Python 3.4 libraries gps3, PiCamera, and RPi.GPIO to collect data
from a GPS breakout board, a Raspberry Pi camera, a geiger counter, two thermocouples, and a pressure sensor. The data collected clearly shows that pressure
and temperature decrease as altitude increases, while -radiation and -radiation increase as altitude increases. These trends in the data follow those predicted
by theoretical calculations made for comparison. This payload was developed in such a way that future students could easily alter it to include additional sensors,
biological experiments, and additional error monitoring and management.
1 Arkansas Space Grant Consortium (ASGC) Workforce Development Grant
G1.00016 Classical Magnetic Frustration , EUGENE TSAO, ERIK HENRIKSEN, Washington University in St. Louis We
report on studies of classical magnetic frustration, inspired by Mellado et al. [1], by studying an ensemble of freely rotating magnets, made of 1 rare-earth
bar magnets press-fit into polypropylene spheres floating on air bearings. The magnets can be arranged in any configuration to study frustration in 1, 2, or 3
dimensions. For instance, arranged in a Kagome lattice the magnets show an absence of high-energy in-in-in and out-out-out states; the presence of multiple
ground states is indicative of macroscopic frustration. We also observe classical magnon transport in a one-dimensional chain. We will report on progress
made in exploring the behavior of these magnets in triangular, Kagome, and honeycomb lattice configurations.
[1] P. Mellado, A. Concha, and L. Mahadevan, Phys. Rev. Lett. 109, 257203 (2016).
G1.00017 Improving the Efficiency of Cosmic Radiation Detection , JOSE OROZCO, JOSE GARCIA, Hartnell
Comm Coll, STEFAN RITT, Paul Scherrer Institute in Switzerland High energy cosmic radiation constantly surges through the universe. In order to accurately
analyze cosmic radiation, precise coincidence measurements need to be made. We describe experiments to identify cosmic rays using two micro photomultiplier
(PMT) detectors, plastic scintillators, and green wavelength shifting optic fibers. To demonstrate the authenticity of the electrical signals produced by the micro
PMT detectors, several trigger settings were implemented including double, triple and quadruple coincidences. We made extensive testing and rearrangement in
our experimental setup to improve both detector signal amplitude and the number of coincidence counts collected. Our research involved three main activities:
1) separation of the micro PMT detectors to limit the arrival directions of cosmic rays 2) determining the efficiency of detecting cosmic rays at selected areas
on the scintillator sheets 3) improving the efficiency with an arrangement of embedded optical fibers based on findings from activities (1) and (2) above.
G1.00018 Light Scattering Characterization of Elastin-Like Polypeptide Trimer Micelles , ILONA

TSUPER, DANIEL TERRANO, ADAM MARASCHKY, NOLAN HOLLAND, KIRIL STRELETZKY, Cleveland State University The elastin-like polypeptides
(ELP) nanoparticles are composed of three-armed star polypeptides connected by a negatively charged foldon. Each of the three arms extending from the foldon
domain includes 20 repeats of the (GVGVP) amino acid sequence. The ELP polymer chains are soluble at room temperature and become insoluble at the
transition temperature (close to 50 C), forming micelles. The size and shape of the micelle are dependent on the temperature and the pH of the solution, and on
the concentration of the phosphate buffered saline (PBS). The depolarized dynamic light scattering (DDLS) was employed to study the structure and dynamics
of micelles at 62 C. The solution was maintained at an approximate pH level of 7.3 - 7.5, while varying PBS concentration. At low salt concentrations (<15
mM), the micelle radius was about 10nm but not very reproducible on account of unstable pH levels arising from low buffer concentrations. At intermediate salt
concentrations (15 60 mM), the system formed spherically-shaped micelles, exhibiting a steady growth in the hydrodynamic radius (Rh ) from 10 to 21 nm,
with increasing PBS concentration. Interestingly, higher salt concentrations (>60 mM) displayed an apparent elongation of the micelles evident by a significant
VH signal, along with a surge in the apparent Rh . A model of micelle growth (and potential elongation) with increase in salt concentration is considered.
G1.00019 Light Scattering Study of Mixed Micelles Made from Elastin-Like Polypeptide Linear
Chains and Trimers , DANIEL TERRANO, ILONA TSUPER, ADAM MARASCHKY, NOLAN HOLLAND, KIRIL STRELETZKY, Cleveland State
University Temperature sensitive nanoparticles were generated from a construct (H20F) of three chains of elastin-like polypeptides (ELP) linked to a negatively
charged foldon domain. This ELP system was mixed at different ratios with linear chains of ELP (H40L) which lacks the foldon domain. The mixed system is
soluble at room temperature and at a transition temperature (Tt ) will form swollen micelles with the hydrophobic linear chains hidden inside. This system was
studied using depolarized dynamic light scattering (DDLS) and static light scattering (SLS) to determine the size, shape, and internal structure of the mixed
micelles. The mixed micelle in equal parts of H20F and H40L show a constant apparent hydrodynamic radius of 40-45 nm at the concentration window from
25:25 to 60:60 uM (1:1 ratio). At a fixed 50 uM concentration of the H20F, varying H40L concentration from 5 to 80 uM resulted in a linear growth in the
hydrodynamic radius from about 11 to about 62 nm, along with a 1000-fold increase in VH signal. A possible simple model explaining the growth of the swollen
micelles is considered. Lastly, the VH signal can indicate elongation in the geometry of the particle or could possibly be a result from anisotropic properties from
the core of the micelle. SLS was used to study the molecular weight, and the radius of gyration of the micelle to help identify the structure and morphology of
mixed micelles and the tangible cause of the VH signal.
G1.00020 Towards Control of Ultracold Collisions Using Frequency-Chirped Laser Light , TANNER
GROGAN, MATTHEW WRIGHT, Adelphi University We are developing an apparatus for controlling inelastic collisions of ultracold atoms using frequency-
chirped laser light. Recent experiments with collisions and photoassociation have shown that it is possible to control ultracold light-assisted collisions with
frequency-chirped laser light. We have developed an intense frequency-chirp laser system that allows us to achieve controllable chirp rates of 0.5 GHz/ns. We
will discuss our progress on developing the magneto-optic trap used for producing ultracold atoms and measuring the inelastic collision rate.
G1.00021 Arduino Uno Microcontroller with Commercially Available Sensors Towards Gen-
erating Student Accessible Raw Meteorological Data , GABRIELLE HENSON, MEGHAN TANNER, INDRAJITH SENEVI-
RATHNE, Department of Geology & Physics Lock Haven University, Lock Haven, PA 17745 Microcontroller systems can be a boon to cost effective
techniques that can be used to enhance teaching at college level. We have used Arduino microcontroller coupled with commercially available sensors to
systematically measure, record and analyze temperature, humidity and barometric pressure and to upload the real time raw data to cloud. Corresponding data
will be available in classroom settings for predictions, analysis and simple weather forecasting. Setup was assembled via breadboard, wire and simple soldering
with an Arduino Uno ATmega328P microcontroller connected to a PC. The microcontroller was programmed with Arduino Software while the bootloader was
used to upload the code. Commercial DHT22 humidity and temperature sensor and BMP180 barometric pressure sensor were used to obtain relative humidity,
temperature and the barometric pressure. System was mounted inside a weather resistant enclosure and data measurements were obtained and were uploaded
onto the PC and then to cloud. Cloud data can be accessed via a shared link in a General Education class for multitude of purposes.
G1.00022 Measurement of Contact Angle, Surface Free Energy and Wettability on a Collection
of Glassy Substrates , ABIGAIL RIORDAN, INDRAJITH SENEVIRATHNE, Department of Geology & Physics Lock Haven University, Lock
Haven, PA17745 Glasses are ubiquitous in industry. Many desirable qualities enable engineers to utilize glasses as components of multitudes of systems and
devices. Here we have systematically investigated several different types of commercially available glasses in-terms of their surface properties and reactivity.
Measurements were done on a home built contact angle setup. Temperature and relative humidity were measured in tandem. Surface free energy measurements
were systematically done using DI water with surface tension of 72 mJ/m2 droplets. Micropipette with 2 - 20microliter droplet size was set for the measurements.
Contact angle hysteresis (H) was also measured in order to assess the values with their variations. Surface roughness and structure of the glass samples were
recorded via an Atomic Force Microscope (AFM).
G1.00023 Altering F-Actin Structure of C17.2 Cells using Single-Walled Carbon Nanotubes ,
JAY MAGERS1 , NATHAN L. D. GILLETTE2 , Susquehanna University, SLAVA V. ROTKIN, SABRINA JEDLICKA, Lehigh University, MASSOOMA PIRBHAI,
Susquehanna University, LEHIGH UNIVESITY COLLABORATION, SUSQUEHANNA UNIVERSITY COLLABORATION Advancements in nanotechnology
have become fundamental to the delivery of drugs to treat various diseases. One such advancement is that of carbon nanotubes and their possible implications
on drug delivery. Single-walled carbon nanotubes (SWCNTs) have great potential in the biomedical field as a means to deliver materials such as drugs and
genes into the human body due to their size and chemistry. However, the effects of the nanotubes on cells they interact with are still unknown. Previous studies
have shown that a low dosage of SWCNTs can affect differentiation of C17.2 neural stem cells. In this experiment, we investigate how the tubes affect the
structure of the cells. Specifically, we determined the impact on the cell by examining the actin filament length, protrusions along the edge of the cells, and
actin distribution.
1 Presenter/Author 1
2 Presenter/Author 2
G1.00024 Temperature dependence of conductivity measurement for PEDOT:PSS and corre-
sponding solar cell performance1 , FERNANDA DUARTE, BROOKE MYERS, TYLER LUCAS, BRANDON BARNES, WEINING WANG,
Seton Hall University Conducting polymers have been studied and used widely; applications include light-emitting diodes, solar cells, and sensors. In our
previous work, we have shown that conducting polymers can be used as the back contact of CdTe solar cells. Our results show that the efficiency of the CdTe
solar cell increases as the conductivity of the polymer increases. For this reason, it is of interest to study the polymer conductivitys temperature dependence,
and how it affects the solar cell. In this work, we show our studies on temperature dependence of conductivity measurement for poly(3,4-ethylenedioxythiophene)
polystyrene sulfonate (PEDOT:PSS), and its effect on the CdTe/PEDOT:PSS solar cells. A series of PEDOT:PSS with different conductivities were studied,
and a temperature-varying apparatus built in house, using a thermoelectric cooler module, was used to vary the temperature of the polymer films. The activation
energy of PEDOT:PSS with different conductivity will be reported. The effect of the temperature on the short-circuit current, open-circuit voltage and efficiency
of the solar cells will also be discussed.
1 Clare Boothe Luce Foundation, Cottrell College Science Award from Research Corporation for Science Advancement
G1.00025 Work function dependence of efficiency for Cadmium Telluride (CdTe) solar cells1 ,
BROOKE MYERS, FERNANDA DUARTE, TYLER LUCAS, BRANDON BARNES, WEINING WANG, Seton Hall Univ Recently First Solar has announced
that the highest efficiency of CdTe/CdS solar cells has reached 21.0%, which is still lower than the theoretical limit. One of the reasons is that it is hard to
form a good ohmic back contact on p-type CdTe. CdTe has a high electron affinity (about 4.5 eV), so a metal with high work function is needed to form a
good ohmic contact with CdTe. Conducting polymers are good candidates for the back contact because they have high work functions and high conductivities,
are easy to process, and cost less, meeting all the requirements of a good ohmic back contact for CdTe. In our previous studies, we have showed that poly(3,4-
ethylenedioxythiophene) polystyrene sulfonate can be used as the back contact of CdTe solar cells and the results are very promising. In this work, we show
our studies on the work function dependence of CdTe/PEDOT:PSS solar cells. CdTe solar cells were fabricated with PEDOT:PSS solutions with different work
functions, and were characterized using a Keithley 2400 sourcemeter. We found that the open-circuit voltage of the CdTe solar cells is higher for solar cells with
higher polymer work functions. The results provide us criteria in choosing suitable polymer back contact for efficient CdTe solar cells.
1 Clare Boothe Luce Foundation, Cottrell
G1.00026 Barrier Height at CdTe/polymer Heterojunction1 , TYLER LUCAS, BRANDON BARNES, FERNANDA
DUARTE, BROOKE MYERS, WEINING WANG, Seton Hall University Forming a stable back contact on a solar cell with Cadmium Telluride (CdTe)
substrate that has low resistance and diffusion characteristics has challenged the expected efficiency of the solar cell. Traditional CdTe solar cell contacts
are usually constructed with copper-based back contact which causes problems with the Cu diffusing into the CdTe/CdS junction, causing degradation of the
devices. We have shown in our previous work [1] that the traditional back contact can be replaced by conducting polymer with satisfactory efficiency. We
found that the characteristics of CdTe solar cells with polymer back contact depend on the conductivity and the work function of the polymer. In this work, we
report our recent studies on the barrier height at CdTe/polymer junctions with different polymers work function. A series of CdTe solar cells were fabricated
with poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) as the back contact. The work function of those polymer was measured using the
Kelvin Probe technique. The barrier heights at those heterojunctions were determined experimentally using the turning point technique. [2] Based on our
studies, we will discuss how to improve the CdTe/polymer heterojunction and provide criteria on a good polymer back contact for CdTe solar cells. [1] Weining
Wang, Naba Raj Paudel, Yanfa Yan, Fernanda Duarte, Michael Mount, Journal of Materials Science: Materials in Electronics, 27(2), 1057-1061 (2016) [2] G.
T. Koishiyev, J. R. Sites, S. S. Kulkarni, and N. G. Dhere, Proc. IEEE Photovoltaic Specialists Conf. 33, 71 (2008).
1 Cottrell College Science Award from Research Corporation for Science Advancement
G1.00027 Exploring K-12 mathematics course progression: implications for collegiate success
in Florida , BETHANY CAMPBELL, CHRISTOPHER VARNEY, AARON WADE, University of West Florida Increasingly, Florida college students are
pressured to change their major as few times as possible and take only required classes, all in order to Finish in Four, Save More [1]. If they fail to do so, they
may be subject to penalties such as Excess Hour Fees. Partially as a result of this, students wishing to study STEM are at a significant disadvantage if they
enter college unprepared to take calculus their first semester. We explore the various paths to success to STEM degrees, defined by entering college having
taken calculus in high school[2], starting from fifth grade onwards. [1] Governor Rick Scott Issues Finish in Four, Save More Challenge to Universities and
Colleges. (2016, May 25) http://www.flgov.com/. [2] Tyson W., et al.; Science, Technology, Engineering, and Mathematics (STEM) Pathways: High School
Science and Math Coursework and Postsecondary Degree Attainment. Journal of Education for Students Placed at Risk (JESPAR), 12(3), 243-270 (2007)
G1.00028 Neutron Detection Efficiency Optimization Studies of the Neutron Polarimeter for
the C-GEN Electric Form Factor at Jefferson National Laboratory1 , ASHLEY ADZIMA, WILLIAM TIREMAN2 ,
Northern Michigan University, C-GEN COLLABORATION3 The electric form factor is an important quantity to further the understanding of the atom and its
constituent parts. The C-GEN collaboration at Jefferson National Laboratory plans to measure this fundamental quantity using recoil polarimetry. An efficient
neutron polarimeter is essential for the collection of precise data and involves maximizing the ratio of elastic to inelastic events identified. The determination
of the elastic to inelastic ratio of neutron events was simulated using GEANT-4 on 5 cm, 10 cm, and 15 cm thick detectors. Specific requirements were set in
place by C-GEN to determine what marks an elastic event. Plots of neutron scattering events versus detector thickness were analyzed, and the ratio of elastic
to inelastic events was extracted for each section per vertical slice, as well as an average ratio. The average ratio of elastic to inelastic events were 0.2206,
0.1706, and 0.1507 for the 5 cm, 10 cm, and 15 cm detectors, respectfully. The impact of these ratios on the statistics and costs of altering the polarimeters
original 10 cm detector design will be further discussed.
1 U.S.
Department of Education - TRIO McNair Scholars Program
2 PhD.,Associate Professor, Physics Department
3 Thomas Jefferson National Laboratory
G1.00029 Electrochemical vs X-ray Spectroscopic Measurements of NiFe(CN)6 Crystals1 , BEN-
JAMIN PEECHER, JENNIFER HAMPTON, Hope College Pseudocapacitive materials like hexacyanoferrate have greater energy storage capabilities than
standard capacitors while maintaining an ability to charge and discharge quickly. We modify the surface of an electrodeposited Ni thin film with a layer of
hexacyanoferrate. Charging and discharging these modified films using cyclic voltammetry (CV) allows us to measure the electrochemically active Fe in the
film. To determine how closely this resembles the full amount of Fe in the film, we measure the films composition using particle-induced x-ray emission (PIXE).
We also vary the amount of Ni deposited, both to compare the electrolysis value of charge deposited to the PIXE measurement of Ni in the film, and also to
measure how varying the thickness of the Ni surface affects the presence of Fe in the film. Comparisons of the CV and PIXE measurements show agreement
in Ni levels but disagreement in Fe levels. PIXE measurements of Fe in the film have positive correlation with Ni in the film. This correlation between PIXE
measurements of Ni and Fe suggests that PIXE provides a reliable measure of Fe in the film. This implies that a variable proportion of total Fe in a given film
is electrochemically active.
1 This
research was made possible by the Hope College Department of Physics Frissel Research Fund and the National Science Foundation under Grants
RUI-DMR-1104725, MRI-CHE-0959282, and MRI/RUI-PHY-0319523.
G1.00030 Smoothing Techniques for Radiative Transfer in Hydrodynamic Simulations1 , GIBSON

BENNETT2 , CHRIS FRAZER, FABIAN HEITSCH3 , Univ of NC - Chapel Hill Interactions between interstellar gases and stellar radiation are an integral part
of astronomy; however, including radiation in hydrodynamic simulations can be difficult to model due to exhaustive computational cost. As a result, our ability
to simulate processes such as star formation is limited. We have developed an extension to the grid-based hydrodynamics code Athena, using a HEALPix-based
ray tree to solve the equation of radiative transfer. With this additional tool, we can aptly model heating due to photo absorption and the ionization of atomic
Hydrogen. To minimize computational cost and reduce interpolation effects due to projecting a spherical ray tree onto a Cartesian grid, we implemented
an interpolation method based on the triangular-shaped cloud (TSC) method. The interpolation is used in two forms: reverse TSC (rTSC) that builds an
interpolated ionization fraction and hydrogen density, and forward TSC (fTSC) that smooths energy deposition. We find that the current implementation of
fTSC interpolation does not conserve the photon number, but that the rTSC interpolation can be used to more accurately approximate the resulting ionization
fractions.
1 NC Space Grant
2 Undergraduate
3 Faculty Mentor
G1.00031 A Toxicology and Characterization Study of Microplastics1 , AMY PARKER, KELLEY SULLIVAN,
Ithaca College, N/A COLLABORATION Plastic is everywhere. Microplastic particles are found in our toothpaste and soap, and are also created when larger
plastics degrade under natural forces and sunlight. Studies have shown that filter feeders in aquatic systems eat microplastics, which transports plastic up the
food chain. We used fluorescence microscopy to characterize the size, shape, and types of plastic found in several personal care products in order to create
a clear picture of a significant source of microplastics found in our local Cayuga Lake ecosystem in Upstate New York. We also studied toxin absorption and
emission of these plastics using environmentally relevant concentrations of BPA. For Neutrogena face scrub, the microplastics were polyethylene and roughly
pill shaped. The majority of these microplastics are either smaller than 0.1 mm2, or were distributed in a bell-shaped curve about 0.5 mm2. The concentration
of a solution of environmentally relevant BPA that microplastics were immersed in decreased by 13% over a 12-hour period. These results indicate that these
microplastics pose a threat to organisms in the environment they are small enough and shaped appropriately to be mistaken as prey, and they absorb toxins
quickly. As the number of microplastics exponentially build up in the environment, the food chain will be negatively affected.
1 Ithaca College DANA Student Internship program
G1.00032 Cosmic Radiation Detection and Observations1 , JUAN RAMIREZ CHAVEZ, MARIA TRONCOSO, Hartnell
Comm Coll Cosmic rays consist of high-energy particles accelerated from remote supernova remnant explosions and travel vast distances throughout the
universe. Upon arriving at earth, the majority of these particles ionize gases in the upper atmosphere, while others interact with gas molecules in the troposphere
and producing secondary cosmic rays, which are the main focus of this research. To observe these secondary cosmic rays, a detector telescope was designed
and equipped with two silicon photomultipliers (SiPMs). Each SiPM is coupled to a bundle of 4 wavelength shifting optical fibers that are embedded inside a
plastic scintillator sheet. The SiPM signals were amplified using a fast preamplifier with coincidence between detectors established using a binary logic gate.
The coincidence events were recorded with two devices; a digital counter and an Arduino micro-controller. For detailed analysis of the SiPM waveforms, a DRS4
sensory digitizer captured the waveforms for offline analysis with the CERN software package Physics Analysis Workstation in a Linux environment. Results
from our experiments would be presented.
1 Hartnell College STEM Internship Program
G1.00033 DIY Astrophysics: Examining diurnal and seasonal fluctuations in the effects of
solar gravity using a three-axis accelerometer , KRISTINE ROMICH, ANDREW KRUGER, City Colleges of Chicago On
the surface of the Earth, the acceleration due to the influence of the Suns gravity is approximately 0.06% of that due to the Earths own gravity (0.0006g ).
Nevertheless, it may be detected using a sensitive three-axis accelerometer such as the InvenSense MPU-6050, which is compatible with low-cost microcontrollers
such as the Arduino and Raspberry Pi and hence provides an affordable means of investigation. Unlike the gravitational force between the Earth and an object
on its surface, the x-, y -, and z-components of the gravitational force between the Sun and an earthbound observer are not constant: the vector direction of the
gravitational acceleration caused by the Sun denoted g fluctuates as a function of the Earths rotation (i.e., the time of day) and position in orbit (i.e.,
the time of year). The present investigation derives mathematical expressions for the instantaneous value of each component of g in terms of both quantities.
It also outlines a method of using the InvenSense MPU-6050 to detect the corresponding fluctuations in total gravity (and, thus, the influence of the Suns
gravity) experimentally.
G1.00034 Application of Seasonal Trend Loess to GPS data in Cascadia , AMRIT BAL, NOEL BARTLOW,
University of Missouri-Columbia Plate Boundary Observatory GPS stations provide crucial data for the study of slow slip events and volcanic hazards in the
Cascadia region. These GPS stations also record seasonal changes in deformation caused by hydrologic, atmospheric, and other seasonal loading. Removing
these signals is necessary for accurately modeling the tectonic sources of deformation. Traditionally, seasonal trends in data been accounted for by fitting and
removing sine curves from the data. Yet, not all seasonal trends follow a sinusoidal shape. Seasonal Trend Loess (STL) is a filtering procedure for decomposing
a time series into trend, seasonal, and remainder components (Cleveland et. al, Journal of Official Statistics, 1990). STL consists of a sequence of applications
of the loess smoother that allows for fast computation of large amounts of trend and seasonal smoothing. STL allows for non-sinusoidal shapes in seasonal
deformation signals, and allows for evolution of seasonal signals over time. We applied STL to GPS data from the Cascadia region. We compared our results
to a traditional sine wave fit for seasonal removal at selected stations, including those with slow slip events and volcanic signals. We hope the STL method can
more accurately differentiate seasonal and tectonic deformation signals.
G1.00035 Complexity and Swarms , KUZIVAKWASHE RUSERE, ALLETA MAIER, JOELLE MURRAY, Linfield College Complexity
is a core characteristic of many systems in nature. What properties and principles unite the various composite systems that exhibit complexity? What drives the
emergence of collective phenomena from the distinct actions of individual components of a system? Inspired by recent work by Attanasi et. al that suggests the
presence of scaling behavior in natural swarms, a simple stochastic model of swarms was explored for emergent features that may be connected to Self-Organized
Criticality, a possible generator of complexity.
G1.00036 The Effects of Cryogenically Treating Transformers1 , ANDREA WEST, TAKUNDA JAKACHIRA,
WHITLEY SAPP, HUNTER SOMERS, CASEY WATSON, Millikin University, PETER PAULIN, 300 Below, Inc. We consider the impacts cryogenically
treating electric transformers at 300 Below, Inc. We report on post-cryo improvements in resistance and efficiency, and discuss the financial and environmental
ramifications of our findings for a cleaner, more efficient power grid.
1 300 Below, Inc.
G1.00037 Nonlinear Effects in Gravitational Radiation using Various Approximations , THOMAS

LARNED, VIVEK NARAYANAN1 , Rochester Inst of Tech Solutions to the Einstein field equations (EFE) are seldom discovered due to its nonlinear attributes.
To circumvent this dilemma, physicists employ perturbation theory to approximate the EFE, which to the first-order neglect all nonlinear contributions due to
the perturbation. The linearized EFE to the first-order are appropriate in weak gravitational fields, within the Newtonian limit, but are often paradoxical and
lack self-consistency. With recent experimental observations of gravitational waves as our motivation, we are exploring the effect of these nonlinear terms in
wave solutions of the perturbation for simple models, such as compact binaries. The higher order terms that are neglected by the linearization process may yield
significant results that can be observed and utilized in emerging gravitational-wave astronomy.
1 Faculty Advisor
G1.00038 Experimental Analysis of Lights Angular Momentum , ZHENGHAO DING1 , GABRIEL C. SPALDING2 ,
Illinois Wesleyan University Lights orbital angular momentum (OAM), and spin angular momentum (SAM), either used separately or together, offer
revolutionary opportunities. Record-setting data transmission rates have been achieved by encoding information into lights OAM, limited only by the system
etendue, in the case of free-space transmission. Transformation optics provided by Martin Lavery of Glasgow Univ. allow for ultra-fast readout of OAM
information. This complements our separate studies of holographic optical traps, where readout of optically induced torques is essential to a host of applications
in microscopy, for which we have fabricated smaller-than-normal birefringent vaterite (CaCO3 ) microspheres.
1 Undergraduate physics major, Illinois Wesleyan University

2 Ames Professor of Physics, Illinois Wesleyan University
G1.00039 Design and Development of an Acoustic Field Scanner , NICHOLAS SCOLES, CARL FREDERICKSON,
Univ of Central Arkansas A system has been designed to scan a microphone over a 30x30 cm plane to image an acoustic wavefield. The system uses two
PI translation stages to provide motion in both the x and y directions. The scanners are controlled and data is collected using a Labiew vi developed for this
system. A G.R.A.S. quarter inch microphone is scanned through the acoustic wavefield. This system will allow the characterization of acoustic sources as well
as the wavefields scattered from target surfaces used to study acoustic caustic foci.
G1.00040 Explaining the Observed Relationships between the Dark Matter Halo Parameters
and Half-Light Radii of Galaxies. , BENJAMIN WOODALL, CASEY WATSON, HUNTER SOMERS, ZECH MILLER, Millikin University
We consider the relationships between the half-light radii and best-fit, Burkert dark matter halo parameters, which hold for Milky Way dwarf spheroidal galaxies
(dSphs) as well as dwarf disks, spirals, and ellipticals over many orders of magnitude in galaxy size, mass, and luminosity. We report on possible mechanisms
that could link the luminous and dark matter distributions of such a wide range of galaxy masses and types, and lie at the heart of these relationships.
G1.00041 Effects of Photobleaching on Microplastics , SALVATORE FERRONE1 , KELLEY SULLIVAN2 , Ithaca College
The presence of microplastics in our oceans and lakes is a contemporary environmental issue. A popular method for studying microplastics is fluorescence
microscopy. We are studying the effects of fluorescence photo-bleaching on the imaging of microplastics. Our goal is to find out to what extent microplastics
photo-bleach and if the photo-bleaching is recoverable. Photo-bleaching may entirely destroy the plastics ability to fluoresce, hamper it for a short time, or have
a minuscule effects. For this project, we consider the seven recyclable plastics. For each plastic type, we record a video of the micro-plastics for several hours
under 405 nm light, then analyze and plot the image intensity as a function of time to see if the outputted light from the plastic decays over time. We then
take single images at different time intervals to check if the intensity recovers. Our results will help set conditions under which fluorescence techniques can be
used on microplastics.
1 Undergraduate Student
2 Assistant Professor
G1.00042 The Observed Scaling Relationships between the Dark Matter Halo Parameters and
Half-Light Radii of Multiple Galaxy Types. , ZECHARIAH MILLER, HUNTER SOMERS, BEN WOODALL, Millikin University,
CASEY WATSON, Professor We present relationships between the half-light radii and best-fit, Burkert dark matter halo parameters of 12 Milky Way dwarf
spheroidal galaxies (dSphs). We then show that these relationships hold for several galaxy types over many orders of magnitude in galaxy size, mass, and
luminosity. We determine power-law fits for these relationships that allow astronomers to estimate the properties of a galaxys dark matter halo simply by
measuring its half-light radius.
G1.00043 Examining the Effects of Quenching Solution, Post-Treatment Heating, and Mag-
netic Fields upon the Wear Resistance of Wind Turbine Gearbox Bearings , TAKUNDA JAKACHIRA,
WHITLEY SAPP, HUNTER SOMERS, ANDREA WEST, CASEY WATSON, Millikin University, PETER PAULIN, 300 Below Inc. We explore modifications
to the basic cryogenic procedures utilized by 300 Below Inc. to strengthen 52100 steel the type of steel used to manufacture wind turbine gearbox bearings.
We consider the effects of using two different quenching solutions steel samples, additional heating of samples after 300 Belows standard cryogenic treatment,
and the application of both AC and permanent magnetic fields of various strengths to samples before and during the standard cryogenic treatment. We report
on the wear-test performance of samples that have undergone these additional processes and compare them to the performance of control samples and samples
subjected to the standard cryogenic treatment.
G1.00044 Using Cryogenics to Improve the Efficiency of Photovoltaic Solar Cells1 , HUNTER
SOMERS, Department of Physics and Astronomy, Millikin University, ESTEFANO MARTINEZ, GRACE GANLEY, DANIEL RIVERA, ARIC HOPP, Center
for Entrepreneurship, Millikin University, TAKUNDA JAKACHIRA, ANDREA WEST, WHITLEY SAPP, CASEY R. WATSON, Department of Physics and
Astronomy, Millikin University, PETE PAULIN, 300 Below Inc. Improving the reliability and profitability of green energy sources plays a crucial part in
transitioning away from fossil fuels as an energy source. As a possible means of making solar energy production more efficient, we consider the effects of
cryogenically treating photovoltaic (PV) solar panels at 300 Below, Inc. We report on the pre- and post-cryo performance of two different types of solar panels,
when they are exposed to the same, artificial light source. Then, using NREL data, we project the financial benefits of adopting cryogenically treated solar
panels throughout the United States over the next five years.
1 300 Below Inc.
G1.00045 Environmental Benefits of Cold In-Place Asphalt Recycling1 , WHITLEY SAPP, Millikin University,
AARON OSMAN, Dunn Company, CASEY WATSON, Millikin University We explore the environmental benefits of the Cold In-Place Asphalt Recycling
process offered by Dunn Company. Cold In-Place Recycling operates at relatively low temperatures and uses the raw materials that are already in place. After
analyzing data in several categories relating to environment impact, we found that the process largely cuts emissions and saves energy.
1 Dunn Company
G1.00046 Computational Prediction and Characterization of M-X3-enes1 , MICHAEL PUN2 , Bowdoin

College and University of Florida, HENNIG MATERIALS THEORY LAB TEAM Two dimensional (2D) materials are characterized as individual sheets of
atomic thickness. In general, 2D materials are an exciting field of research because of the unique properties their structures present and the possible applications
they promise. While the synthesis of 2D materials is crucial in order to realize applications for these materials, modeling of such materials is equally important to
predict which materials are probable and thus worth pursuing. 2D materials can be modeled accurately using the computational quantum mechanical modeling
method known as Density Functional Theory (DFT). This modeling can predict the formation energy of such 2D materials as well as several material properties
and characteristics. Here we examine possible 2D materials of the form MX3 where M represents the 8 transition metals surrounding Zr in the periodic table
and X includes the three chalcogens S, Se, and Te. 23 out of 27 of the materials examined are found to have formation energies below 200 meV/atom ranging
from 44 meV/atom to 155 meV/atom. Those materials with formation energies below 200 meV/atom are characterized in terms of magnetic moment, Bader
charge, band gap, and water solubility. Both direct and indirect band gap semiconductors are found as well as metals.
1 This work was supported by NSF grant DMR-1461019.

2 Undergraduate student at Bowdoin College and summer REU participant at University of Florida
G1.00047 Computational Study of Pseudo-Phosphorylation and Phosphorylation of the Mi-

crotubule Associated Protein Tau , DMITRIY PROKOPOVICH, student, LUCA LARINI, Professor This study focuses on the effect of
pseudo-phosphorylation on the aggregation of protein tau, which is very often found interacting with microtubules in the neuron. Within the axon of the neuron,
tau governs the assembly of microtubules that make up the cytoskeleton. This is important for stabilization of and transport across the microtubules. One of
the indications of the Alzheimers disease is the hyper-phosphorylation and aggregation of protein tau into neurofibrillary tangles that destroy the neurons. But
even experts in the field do not know if hyper-phosphorylation directly causes the aggregation of tau. In some experiments, pseudo-phosphorylation mimics the
effects of phosphorylation. It does so by mutating certain residues of the protein chain into charged residues. In this computational study, we will employ a
fragment of tau called PHF43. This fragment belongs to the microtubule binding region and papers published by others have indicated that it readily aggregates.
Replica exchange molecular dynamics simulations were performed on the pseudo-phosphorylated, phosphorylated, and dimerized PHF43. The program used to
simulate and analyze PHF43 was AMBER14.
G1.00048 DFT investigation for low-energy structures of 22- atom and 23-atom Boron Clusters
, KEVIN FRANCIS, CHRISTOPHER VARNEY, HIKMAT BC, University of West Florida Using density functional theory, we investigate low-energy structures
of B22 and B23 clusters. Our study shows that a 22-atom boron cluster prefers a three-dimensional double ring structure for all of its charged states where
as the 23-atom boron cluster prefers a planar structure. It is found that boron clusters with an odd number of atoms in this size regime tend to form planar
structures, while clusters with an even number of atoms prefer three-dimensional ring structures. We have also studied several isomers of cationic and anionic
B22 and B23 clusters.
G1.00049 Discussion of the Physical Limitations of Additive Manufacturing , CARLOS CASTILLO,

MATTHEW DEUTSCH, SEAN MCCLAIN, ADELE POYNOR, Allegheny College During 3D printing processing of complex parts, many processing defects,
such as cracks, burr, and collapse appear easily in the scanning around the corner. To reduce the scanning defects of different angle corners, the thermo-
mechanical coupling field of different parts were simulated and the thermal and stress cloud pictures were analyzed. The relationship among the machine tools
acceleration, the size of angle, the temperature of the corner, temperature gradient and thermal stress were gained. The simulation results show that the thermal
stress of corners depends on the machine tools acceleration and the angle of corners with both sides. The temperature results of simulation and the forming
quality of the different angles of corners are verified by the experiment.
G1.00050 Construction of a Distance Estimator Based on the Kinematics and Morphologies

of High Velocity Clouds , KRISTY SAKANO, University of North Carolina at Chapel Hill This project focused on creating a method to
estimate the three dimensional orientation of high velocity clouds in the Galactic halo, and to quantify its reliability. Within the Galactic halo, a large population
of neutral hydrogen clouds (also known as high velocity clouds) exists, called such as they do not match with the standard Galactic rotation pattern, with bulk
motions in excess of 70-90 km/s of the local standard of rest. To determine the origin of high velocity clouds, accurate distances to these objects are needed.
This projects purpose is on building a distance estimator based on the morphologies and kinematics of high velocity clouds using the clouds pitch angle, the
angle between cloud trajectory, and the line-of-sight. Currently, I am developing a function to rotate the body of the constant-density high velocity cloud with
respect to the line-of-sight to explore the kinematic signatures of high velocity cloud evolution under different viewing angles. This simulator must be applicable
for a generic high velocity cloud viewed from any perspective, capitalizing on the pitch angle function to alter the rotation of the modeled cloud and map the
velocity along the line of sight.
G1.00051 APPLICATIONS (IT, Medical/Bio, Photonics, etc.)

G1.00052 Highly effective Mg9 Si5 thermoelectric for mid temperature applications , VIJETA SINGH,
JIJI PULIKKOTIL, CSIR- National Physical Laboratory Commercial acceptance of a thermoelectric device relies not only on its figure of merit (ZT), but
also on its cost and environmental friendliness. In this regard, Mg2 Si is a potential candidate system. However, the low solubility of substituents in Mg2 Si
severely restricts its optimization and applicability in the energy. Recently a new compound, Mg9 Si5 , had been synthesized. The material accommodates a
variety of dopants with varying doping concentration. Using density functional theory based calculations and Boltzmann transport theory we study the electronic
structure and transport properties of Mg9 Si5 . We find Mg9 Si5 is a 0.17 eV semiconductor exhibiting appreciable characteristic properties of a mid-temperature
thermoelectric. Based on an empirical estimate, we find its ZT to be approximately 1.1, at an operable temperature of 600 K.
G1.00053 Thermal Phonon Diffraction from Atomically Rough Surfaces , NAVANEETHA K RAVICHAN-
DRAN, HANG ZHANG, AUSTIN MINNICH, California Institute of Technology Reflection of thermal phonons from free boundaries strongly influences the
thermal resistance of thin films. Despite much effort, the specularity parameter, which is the probability of specular phonon reflection, has not been exper-
imentally measured while theory is often based on Zimans model introduced over 50 years ago. Here we report the first direct measurement of the phonon
wavelength-dependent specularity parameter at a free surface with atomic-scale roughness. Using the transient grating experiment on free-standing silicon
membranes over temperatures from 80 - 450 K, we probe different parts of the thermal phonon spectrum by varying the grating period over length scales
commensurate with phonon mean free paths. We extract the specularity parameter from the measured data by using Bayesian inference to invert a transfer
function based on the Boltzmann equation with ab-initio bulk phonon properties as input. We find that thermal phonons with wavelength longer and even
comparable to the atomic surface roughness amplitude are frequently specularly reflected, far above the rate predicted by Zimans theory. Our work provides
direct experimental insights into the interaction of phonons at rough surfaces that will impact the performance of thermoelectrics and LEDs.
G1.00054 Synthesis of Nickel-Cobalt Layered Double Hydroxide Nanostructures1 , RAMONA LUNA2 ,

Univ of Texas, Rio Grande Valley, ZHI ZENG, WEILIE ZHOU, University of New Orleans The development of novel energy storage materials has become
an important area of study. The focus of this research is to synthesize nanostructured nickel-cobalt layered double hydroxide (Ni-Co LDH) directly on carbon
cloth substrate with a high electrical conductivity and electrochemical stability. The morphology and structure of the different Ni-Co ratios were analyzed with
X-Ray Diffraction (XRD) and Scanning Electron Microscopy (SEM). XRD results confirmed the success synthesis of the Ni-Co LDH. SEM images show that
the morphology of the nanostructures on the carbon cloth vary as the Ni-Co ratios change. Given by their unique nano-architecture, this method provides an
efficient route to synthesize well-controlled three dimensional Ni-Co LDH nanostructures for nanodevice application. It is important to continue investigating
the electrochemical properties in the future.
1 This research was supported by the National Science Foundation Grant No. DMR-1262904.
2 This work was done at the University of New Orleans during the Summer of 2016.
G1.00055 Solvothermal synthesis of Mg-doped Li2 FeSiO4 /C nanocomposite cathode materials

for lithium-ion batteries , AJAY KUMAR, Wayne State University, O.D. JAYAKUMAR, Bhabha atomic research centre, V.M. NAIK, University
of Michigan Dearborn, G.A. NAZRI, R. NAIK, Wayne State University Lithium transition metal orthosilicates, such as Li2 FeSiO4 and Li2 MnSiO4 , as cathode
material have attracted much attention lately due to their high theoretical capacity (330 mAh/g), low cost, and environmental friendliness. However, they
suffer from poor electronic conductivity and slow lithium ion diffusion in the solid phase. Several cation-doped orthosilicates have been studied to improve
their electrochemical performance. We have synthesized partially Mg-substituted Li2 Mgx Fe1x SiO4 -C, ( x = 0.0, 0.01, 0.02, and 0.04) nano-composites
by solvothermal method followed by annealing at 600o C in argon flow. The structure and morphology of the composites were characterized by XRD, SEM
and TEM. The surface area and pore size distribution were measured by using N2 adsorption/desorption curves. The electrochemical performance of the
Li2 Mgx Fe1x SiO4 -C composites was evaluated by Galvanostatic cycling against metallic lithium anode, electrochemical impedance spectroscopy, and cyclic
voltammetry. Li2 Mg0.01 Fe0.99 SiO4 -C sample shows a capacity of 278 mAh/g (at C/30 rate in the 1.5-4.6 V voltage window) with an excellent rate capability
and stability, compared to the other samples. We attribute this observation to its higher surface area, enhanced electronic conductivity and higher lithium ion
diffusion coefficient.
G1.00056 MnO2 Nanorod-composites as Electrode Material for Supercapacitors , PRASADA RAO

TALAKONDA, AJAY KUMAR, Wayne State University, VAMAN M. NAIK, University of Michigan, Dearborn, RATNA NAIK, Wayne State University MnO2 -
based supercapacitors as electrochemical storage systems have attracted immense interest due to their low cost, natural abundance, high theoretical specific
capacitance and environmental friendliness. We have synthesized -MnO2 and -MnO2 /CNF (carbon nanofibers, 5 wt%) nanocomposites using co-precipitation
method. The XRD results confirm the formation of a single phase -MnO2 and SEM, TEM studies reveal the formation of nanorods of -MnO2, but with a
larger size in the case of -MnO2 -CNF nanocomposites. Pure -MnO2 shows a larger surface area (266 m2 /g), and lower electrical conductivity (0.02 S/cm)
compared to that of -MnO2 -CNF (131 m2 /g, 0.67 S/cm). Cyclic voltammetry (CV) studies and galvanostatic charge/discharge studies have been performed
on -MnO2 nanocomposites, coated on Ni foam, using a potential ranging from -0.02 to 0.8 V, in a 1 M Na2 SO4 aqueous solution. The measured specific
capacitance of -MnO2 is 245 F/g whereas that of -MnO2 -CNF is 192 F/g. Although, the electrical conductivity of -MnO2 -CNF is higher than that of
-MnO2 , its observed lower specific capacitance is attributed to its reduced surface area compared to -MnO2 . Currently, we are optimizing the amount of
CNF in -MnO2 -CNF nanocomposites to enhance supercapacitor performance.
G1.00057 Cobalt Phosphide Nanowire Arrays for Flexible Solid-State Asymmetric

Supercapacitors1 , ZHI ZHENG, MICHAEL RETANA, RAMONA LUNA, WEILIE ZHOU, Advanced Materials Research Institute, University of
New Orleans Supercapacitors, owing to its fast charge-discharge rate, high power density, excellent stability and long cycle life, have received tremendous
interest as promising electrochemical energy storage devices for a large variety of applications. In this study, Cobalt phosphide nanowire arrays on carbon cloth
were synthesized by a simple two-step hydrothermal method. Owing to the unique nanostructures, it exhibits good performance such as high capacitance and
high rate capability when utilized as supercapacitor electrodes. Moreover, the solid-state flexible asymmetric supercapacitor based on cobalt phosphide electrode
demonstrates excellent performance such as high energy density and power density. In addition, the solid-state supercapacitor devices show remarkable cycle
stability. This work demonstrates an example of cobalt phosphide for supercapacitor electrode application as well as a promising candidate for next-generation
energy storage material.
1 Louisiana Board of Regents under contract No. LEQSF(2011-13)-RD-B-08; National Science Foundation (DMR-1262904)
G1.00058 Optical Waveguides Written in Silicon with Femtosecond Laser1 , IHOR PAVLOV, ONUR
TOKEL, Bilkent University, SVITLANA PAVLOVA, VIKTOR KADAN, Institute of Physics National Academy of Sciences of Ukraine, GHAITH MAKEY,
AHMED TURNALI, OMER ILDAY, Bilkent University Silicon is one of the most widely used materials in modern technology, ranging from electronics and
Si-photonics to microfluidic and sensor applications. Despite the long history of Si-based devices, and the strong demand for opto-electronical integration, 3D Si
laser processing technology is still challenging. Recently, nanosecond-pulsed laser was used to fabricate embedded holographic elements in Si [1]. However, until
now, there was no demonstration of femtosecond-laser-written optical elements inside Si. In this paper, we present optical waveguides written deep inside Si with
1.5 um femtosecond laser. The laser beam, with 2 uJ pulse energy and 350 fs pulse duration focused inside Si sample, produces permanent modification of Si. By
moving the lens along the beam direction we were able to produce optical waveguides up to 5 mm long. The diameter of the waveguide is measured to be 10 um.
The waveguides were characterized with both optical shadowgraphy and far field imaging after CW light coupling. We observed nearly single mode propagation
of light inside of the waveguide. The obtained difference of refractive index inside of the waveguide, is 2.5*10-4. [1]Tokel.et.al.,arxiv.org/abs/1409.2827
1 TUBITAK Grant 113M930, TUBITAK Grant 114F256
G1.00059 Hybrid Pulsed Nd:YAG Laser , SAWYER MILLER, SKYLER TRUJILLO, Fort Lewis Coll, FORT LEWIS COLLEGE
LASER GROUP TEAM This work concerns the novel design of an inexpensive pulsed Nd:YAG laser, consisting of a hybrid Kerr Mode Lock (KLM) and
Q-switch pulse. The two pulse generation systems work independently, non simultaneously of each other, thus generating the ability for the user to easily
switch between ultra-short pulse widths or large energy density pulses. Traditionally, SF57 glass has been used as the Kerr medium. In this work, novel Kerr
mode-locking mediums are being investigated including: tellurite compound glass (TeO2 ), carbon disulfide (CS2 ), and chalcogenide glass. These materials have
a nonlinear index of refraction orders of magnitude,(n2 ), larger than SF57 glass. The Q-switched pulse will utilize a Pockels cell. As the two pulse generation
systems cannot be operated simultaneously, the Pockels cell and Kerr medium are attached to kinematic mounts, allowing for quick interchange between systems.
Pulse widths and repetition rates will vary between the two systems. A goal of 100 picosecond pulse widths are desired for the mode-locked system. A goal
of 10 nanosecond pulse widths are desired for the Q-switch system, with a desired repetition rate of 50 Hz. As designed, the laser will be useful in imaging
applications.
G1.00060 Fabrication of lithium niobate for three wave mixing, quantum information and
communications , MATTHEW MIRCOVICH, University of Dayton Lithium Niobate (LN) is a crystal that has applications in nonlinear optics.
Poling LN crystals allows quasi phase matching and three wave mixing to be achieved while allowing crystals to be longer without incurring a phase-mismatch
penalty. Periodically Poled Lithium Niobate (PPLN) has a high degree of effective nonlinearity due to the increased interaction length. Fabrication of PPLN
crystals starts from a Lithium Niobate wafer doped with MgO. The wafer is periodically patterned with photoresist, then placed inside a conductive electrolyte
solution. A high voltage is applied through the solution, contacting the wafer where the resist is absent. A 3-5 kV pulse is applied through the electrolyte, causing
a domain reversal between the photoresist, leading to periodic poling. An alternative fabrication process of PPLN involves the wafer periodically patterned with
electrodes and placed in a dielectric oil bath held at a constant temperature. The fabrication of PPLN will be explored using various voltages, temperatures
and periods. The fabricated structures will be tested in frequency upconversion and downconversion experiments for quantum information and communication
applications.
G1.00061 Resonant RF Photodetectors for Microwave and Infrared Applications1 , JEFFERY ALLEN,
MONICA ALLEN, Air Force Research Laboratory, Munitions Directorate, BRETT WENNER, Air Force Research Laboratory, Sensors Directorate, RUNYU LIU,
University of Illinois at Urbana Champaign, SUKRITH DEV, DANIEL WASSERMAN, University of Texas Austin Room-temperature semiconductor-based
photodetectors consisting of resonant RF circuits coupled to microstrip buslines, fabricated on an active substrate are demonstrated. The RF resonant circuits
are characterized at RF frequencies as a function of resonator geometry, as well as for their response to incident IR radiation. The detectors are modeled
analytically and using finite element method based commercial simulation software. Theoretical results from both methods show with good agreement the
measured experimental results. We demonstrate that detector response can be improved by choice of photoconductive material, and further for a given material,
by optimizing the position of the optical signal to overlap the RF field enhancement. The RF circuits with strong field enhancement are demonstrated to
validate improve detector response. Such resonant detectors can easily be multiplexed on a single readout line and thus offers opportunities for applications in
RF photonics, materials metrology, or single read-out multiplexed detector arrays and signal processing.
1 Authors(JWA, MSA and BRW) would like to thank the 2015 AFRL/RW Corporate Venture Fund award (Dr. D. Lambert) and AFOSR Lab Task
(Dr. G. Pomrenke). UIUC and UT were supported by (FA8075-14-D-0016) from the US Air Force Research Laboratory
G1.00062 Static Mixer for Heat Transfer Enhancement for Mold Cooling Application , RODOLFO
BECERRA, RAUL BARBOSA, KYE-HWAN LEE, YOUNGGIL PARK, Univ of Texas Rio Grande Valley Injection molding is the process by which a material
is melted in a barrel and then it is injected through a nozzle in the mold cavity. When it cools down, the material solidifies into the shape of the cavity. Typical
injection mold has cooling channels to maintain constant mold temperature during injection molding process. Even and constant temperature throughout the
mold are very critical for a part quality and productivity. Conformal cooling improves the quality and productivity of injection molding process through the
implementation of cooling channels that conform to the shape of the molded part. Recent years, the use of conformal cooling increases with advance of
3D printing technology such as Selective Laser Melting (SLM). Although it maximizes cooling, material and dimension limitations make SLM methods highly
expensive. An alternative is the addition of static mixers in the molds with integrated cooling channels. A static mixer is a motionless mixing device that
enhances heat transfer by producing improved flow mixing in the pipeline. In this study, the performance of the cooling channels will be evaluated with and
without static mixers, by measuring temperature, pressure drop, and flow rate. The following question is addressed: Can a static mixer effectively enhance heat
transfer for mold cooling application processes? This will provide insight on the development of design methods and guidelines that can be used to increase
cooling efficiency at a lower cost.
G1.00063 Applied Augmented Reality for High Precision Maintenance , CLARK DEVER, None Augmented
Reality had a major consumer breakthrough this year with Pokemon Go. The underlying technologies that made that app a success with gamers can be applied
to improve the efficiency and efficacy of workers. This session will explore some of the use cases for augmented reality in an industrial environment. In doing
so, the environmental impacts and human factors that must be considered will be explored. Additionally, the sensors, algorithms, and visualization techniques
used to realize augmented reality will be discussed. The benefits of augmented reality solutions in industrial environments include automated data recording,
improved quality assurance, reduction in training costs and improved mean-time-to-resolution. As technology continues to follow Moores law, more applications
will become feasible as performance-per-dollar increases across all system components.
G1.00064 A large-range scanner for a SQUID microscope , JACOB HASTINGS, CHRISTOPHER STEWART, RASIKA
DAHANAYAKE, ILYA SOCHNIKOV, University of Connecticut, Storrs, CT Scanning Superconducting QUantum Interference Device (SQUID) microscopy
is an ultrasensitive technique for studies of many condensed matter phenomena. Due to the long-range nature of magnetic fields, it is often beneficial to
image large areas of studied samples. While, for example, a typical magnetic force microscope scan range is a few tens of micrometers, for scanning SQUIDs,
hundreds of micrometers or a few millimeters scan range is desirable. We develop a millimeter-range scanner with minimized image distortions. It is based on
piezo-mechanical amplifiers and could be combined with a voltage source with an active vibration suppression feedback loop for applications in a closed cycle
cryostat.
G1.00065 Effect of Parkinsons Disease in Transcranial Magnetic Stimulation Treatment ,
FARHEEN SYEDA, HAMZAH MAGSOOD, Virginia Commonwealth University, ERIK LEE, Massachusetts General Hospital, AHMED EL-GENDY, Virginia
Commonwealth University, DAVID JILES, Iowa State University, RAVI HADIMANI, Virginia Commonwealth University Transcranial Magnetic Stimulation
is a non-invasive clinical therapy used to treat depression and migraine, and shows further promise as treatment for Parkinsons disease, Alzheimers disease,
and other neurological disorders. However, it is yet unclear as to how anatomical differences may affect stimulation from this treatment. We use finite element
analysis to model and analyze the results of Transcranial Magnetic Stimulation in various head models. A number of heterogeneous head models have been
developed using MRI data of real patients, including healthy individuals as well as patients of Parkinsons disease. Simulations of Transcranial Magnetic Stim-
ulation performed on 22 anatomically different models highlight the differences in induced stimulation. A standard Figure of 8 coil is used with frequency 2.5
kHz, placed 5 mm above the head. We compare cortical stimulation, volume of brain tissue stimulated, specificity, and maximum E-field induced in the brain
for models ranging from ages 20 to 60. Results show that stimulation varies drastically between patients of the same age and health status depending upon
brain-scalp distance, which is not necessarily a linear progression with age.
G1.00066 Silk-polypyrrole biocompatible actuator performance under biologically relevant

conditions1 , JOELEN HAGLER, BEN PETERSON, Department of Physics and Astronomy, Western Washington University, AMANDA MURPHY,
Department of Chemistry, Western Washington University, JANELLE LEGER, Department of Physics and Astronomy, Western Washington University Bio-
compatible actuators that are capable of controlled movement and can function under biologically relevant conditions are of significant interest in biomedical
fields. Previously, we have demonstrated that a composite material of silk biopolymer and the conducting polymer polypyrrole (PPy) can be formed into a bilayer
device that can bend under applied voltage. Further, these silk-PPy composites can generate forces comparable to human muscle (>0.1 MPa) making them
ideal candidates for interfacing with biological tissues. Here silk-PPy composite films are tested for performance under biologically relevant conditions including
exposure to a complex protein serum and biologically relevant temperatures. Free-end bending actuation performance, current response, force generation and,
mass degradation were investigated . Preliminary results show that when exposed to proteins and biologically relevant temperatures, these silk-PPy composites
show minimal degradation and are able to generate forces and conduct currents comparable to devices tested under standard conditions.
1 NSF
G1.00067 Development of Active DNA Control Technique for DNA Sequencer With a Solid-
state Nanopore , RENA AKAHORI, KUNIO HARADA, YUSUKE GOTO, ITARU YANAGI, TAKAHIDE YOKOI, Hitachi ltd., TAKESHI OURA,
Hitachi High-Technologies, MASASHI SHIBAHARA, KEN-ICHI TAKEDA, Hitachi ltd. We have developed a technique that can control the arbitrary speeds
of DNA passing through a solid-state nanopore of a DNA sequencer. For this active DNA control technique, we used a DNA-immobilized Si probe, larger than
the membrane with a nanopore, and used a piezoelectric actuator and stepper motor to drive the probe. This probe enables a user to adjust the relative position
between the nanopore and DNA immobilized on the probe without the need for precise lateral control. In this presentation, we demonstrate how DNA (block
copolymer ([(dT)25-(dC)25-(dA)50]m)), immobilized on the probe, slid through a nanopore and was pulled out using the active DNA control technique. As
the DNA-immobilized probe was being pulled out, we obtained various ion-current signal levels corresponding to the number of different nucleotides in a single
strand of DNA.
G1.00068 Brownian dynamics simulation of a polymer chain in a solid-state nanopore attached

to a molecular stop1 , CRAIG WELLS, ZACHERY HULINGS, DMITRIY MELNIKOV, MARIA GRACHEVA, Clarkson University We study a
nanopore inside a silicon dioxide membrane submerged in a KCl solution with a negatively charged polymer chain of varying lengths whose movement is
described using Brownian dynamics. The polymer is attached to a molecule with a radius larger than that of the nanopores which acts as a molecular stop,
allowing the chain to thread the nanopore but preventing it from translocating. We found that the polymer chains variation of movement along the nanopore
decreased when increasing applied biases and chain lengths for portions of the chain closest to the molecular stop. The chain displacement within the pore is
also compared to a freely translocating polymer where preliminary results show the free polymer having a greater variation in the radial direction. Overall, our
preliminary results indicate that the radial direction of the polymer chain is dominated by the confinement in the narrow nanopore with restrictions imposed by
the molecular stop and bias playing a lesser role. Understanding the interaction behavior of the polymer chain-stop molecule may lead to methods that decrease
movement variation, facilitating an improvement on characterizing and identification of molecules.
1 NSF DMR and CBET Grant No. 1352218
G1.00069 Computational Study of Compact Microring Resonator Biosensors for Label-Free

Detection1 , BRETT WENNER, Air Force Research Laboratory, Sensors Directorate, JUSTIN WIRTH, Birck Nanotechnology Center, Purdue University,
MONICA ALLEN, JEFFERY ALLEN, Air Force Research Laboratory, Munitions Directorate, MINGHAO QI, Birck Nanotechnology Center, Purdue University
High Q microcavities have been investigated for chemical/biological sensing due to their highly sensitive response to binding events. In this work, we design
and simulate a feasible and near minimally sized microring resonator sensor with large enough sensitivity to detect a single cellular analyte. Sensor performance
is evaluated by varying waveguide material and dimension, and light polarization and wavelength, to maximize the detectable resonant wavelength shift due to a
single cellular analyte. 3D simulations using a finite-element based method show a 2.5 m radius sensor (approximately the length of one cell) produces a 125
pm wavelength shift, Q of 1150, and 6.4dB extinction ratio for a single bound cellular analyte, making the design promising for high sensitivity cellular sensing.
1 Thiswork was supported by Wyle Laboratories, Inc. under contract HC1047-05-4005. The authors (BRW, MSA, and JWA) are thankful for funding
support through the 2015 AFRL CRDF Human State of Awareness for Autonomy
G1.00070 Piezophototronic Effect Enhanced Self-powered UV/Visible Photodetector Based

on Type-II ZnO/ZnSe Core/Shell Heterojunction , SHUKE YAN, SATISH RAI, ZHI ZHENG, FAHAD ALQARNI, MANISH
BHATT, MICHAEL RETANA, WEILIE ZHOU, Univ of New Orleans Piezophototronic effect, coupling of piezoelectric and optical properties in semiconductor
materials, has attracted much interest recently because of its capabilities of improving device performance significantly. In this paper, we report a Piezophototronic
effect enhanced self-powered broadband UV/visible photodetector based on ZnO/ZnSe core/shell nanowire array. The integrated photodetector based on the
ZnO/ZnSe core/shell structure is capable of detecting the whole band range of the visible spectrum as well as UV light, and it is further boosted through applying
compressive load under different wavelength excitation sources by three orders of magnitude in the relative responsivity. The significant improved performance is
believed to stem from piezophototronic effect and its abrupt interface between ZnSe and ZnO. Furthermore, the device exhibits good self-powered photodetection
performance under UV/visible light illumination. This work is expected to generate broad interest in exploring the application using type II heterostructure for
broadband UV/visible photodetection under both powered and self-powered conditions.
G1.00071 Luminescent Lanthanide Complexes for Plasmonics and Metamaterials Studies.1 ,
ALEXIS BULLOCK, MARVIN CLEMMONS, Norfolk State University, TYRIA BLOW, Wilson High School, AUNDREA LINZY, NATALIA NOGINOVA, Norfolk
State University Organic complexes, X(NO3 )3 Bpy2 , where X is rare earth ion, are of interest for various optical applications, including probing effects of
modified optical environment in plasmonic systems and metamaterials, or mapping optical fields in metasurfaces by spectroscopic methods. Using solution growth
technique, we grow single crystals with Eu, Gd, Nd, Tm, Er and Yb, and crystals with two rare earth ions, Er0.5 Yb0.5 (NO3 )3 Bpy2 and Eu0.5 Nd0.5 (NO3 )3 Bpy2 .
Obtained crystals can be excited at UV or the rare earth ion transitions, demonstrate relatively high efficiency of luminescence in visible or infra-red, and are
suitable for thin film fabrication. The effects of plasmonic environment on the emission and excitation spectra and energy transfer processes will be discussed.
1 Acknowledgements: PREM grant no. DMR 1205457
G1.00072 Characteristics of Al2 O3 film by introducing additional oxygen and oxygen vacancy
using Pt catalytic , KAZUYA YUGE, Shibaura Institute of Technology, TOSHIHIDE NABATAME, AKIHIKO OHI, NAOKI IKEDA, TOYOHIRO
CHIKYOW, National Institute for Materials Science, TOMOJI OHISHI, Shibaura Institute of Technology Al2 O3 is an attractive gate insulator for gallium
nitride power device. It remains a big issue of mobility degradation because of oxygen vacancy (Vo) of Al2 O3 film. Furthermore, little is known about influence
of the Vo of Al2 O3 on transistor property. In this paper, we study characteristics of Al2 O3 insulator by introducing additional oxygen and Vo. We prepared
p-Si(100)/SiO2 /Al2 O3 /Pt capacitors. These capacitors were annealed at 300 - 600 C in N2 , O2 and 3% H2 ambient to introduce additional oxygen and Vo
into Al2 O3 using Pt catalytic effect. The fixed charge density in Al2 O3 film was negligible small from linear relationship between Vfb and Al2 O3 thickness. The
Vfb shift of capacitors which annealed at 300 - 600 C in N2 ambient exhibited about +0.6 V compared to the ideal Vfb. This is dominantly due to the dipole
at Al2 O3 /SiO2 interface. In contrast, the Vfb shift increased from +0.6 to +1.9 V with increasing the annealing temperature in O2 ambient. The strength of
the dipole increase because additional oxygen introduced by Pt catalytic effect piled up at Al2 O3 /SiO2 interface. This suggests that the oxygen concentration
at Al2 O3 /SiO2 interface plays an important role of Vfb shift.
G1.00073 ENERGY RESEARCH AND APPLICATIONS
G1.00074 Palladium nanoparticles functionalized graphene nanosheets for Li-O2 batteries: en-
hanced performance by tailoring the morphology of discharge product , LIANGJUN WANG, WEI CHEN, National
University of Singapore, SSL TEAM Lithium oxygen (Li-O2 ) batteries represent a promising candidate for the next generation electric vehicle.13 Despite
the attractive prospect, some issues including large overpotentials, poor recyclability and unstable electrolyte46 limit the wide applications of Li-O2 batteries.
Due to the insoluble and non-conductive nature of discharge product Li2 O2 , it has been widely accepted that the performance of oxygen evolution reaction
(OER) process is not only determined by the catalyst itself but also close linked to morphology and electronic conductivity of Li2 O2 formed during oxygen
reduction reaction (ORR) process. Herein, we report a strategy to improve the battery performance by tailoring the morphology of discharge product. By using
graphene nanosheets (GNSs ) functionalized with Pd nanoparticles (NPs) as cathode catalyst, the growth and morphology of the discharge products of Li2 O2
can be effectively tailored, thereby leading to the improved Li-O2 battery performance. Surprisingly, on bare GNSs cathode, the discharge product showed widely
observed large-sized toroidal morphology. While for Pd NPs functionalized GNSs, the discharge product was homogenously distributed on the cathode in the
form of small nanoparticles with an average diameter of 25 nm. As a result, Pd NPs functionalized GNSs exhibited a high discharge capacity of 7690 mAh
g1 . Meanwhile, the battery with tailored morphology exhibits lower charge overpotential.
G1.00075 Combustion of Biofuel as a Renewable Energy Source in Sandia Flame Geometry ,

SEYED MOEIN RASSOULINEJAD-MOUSAVI, YIJIN MAO, YUWEN ZHANG, Department of Mechanical and Aerospace Engineering, University of Missouri,
Columbia, Missouri, 65211, USA Energy security and climate change are two important key causes of wide spread employment of biofuel notwithstanding
of problems associated with its usage. In this research, combustion of biofuel as a renewable energy source was numerically investigated in the well-known and
practical Sandia flame geometry. Combustion performance of the flame has been simulated by burning biodiesel (methyl decanoate, methyl 9-decenoate, and
n-heptane) oxidation with 118 species reduced/skeletal mechanism. The open-source code OpenFoam was used for simulating turbulent biodiesel-air combustion
in the cylindrical chamber using the standard k-epsilon model. To check the accuracy of numerical results, the system was initially validated with methane-air
Sandia national laboratories flame D experimental results. Excellent agreements between numerical and experimental results were observed at different cross
sections. After ignition, temperature distributions at different distances of axial and radial directions as well as species mass fraction were investigated. It is
concluded that biofuel has the capability of implementation in the turbulent jet flame that is a step forward in promotion of sustainable energy technologies and
applications.
G1.00076 Optically detected magnetic resonance studies of the interfacial charge transfer
exciton in polymer-fullerene solar cells. , Y PUTTISONG, F GAO, Y XIA, I.A. BUYANOVA, O INGANAS, W.M. CHEN, Linkoping
University, LINKOPING UNIVERSITY TEAM Interfacial charge transfer (CT) excitons at the donor and accepter hetero-interfaces of bulk hetero-junction
organic solar cells are well recognized to play a central role in charge separation and solar energy conversion efficiency. Up to now, microscopic information on
the CT excitons is still largely lacking, which has hindered a deep understanding of the photo-physics underlying photo-charge separation. In this work, we aim
to directly probe the optically-excited lowest CT exciton (CT 1 ) and its associated spin-dependent processes in a model polymer-fullerene solar cell based on
TQ1-PCBM blends. By combining selective optical excitation and detection with the optically detected magnetic resonance (ODMR) technique, we are able
to identify the spin-resonance signature of the spin-triplet CT 1 state. Our results enable us to determine that the electron-hole separation of the CT 1 exciton
is within the physical dimension of a one-polymer-one-fullerene unit and is insensitive to the fullerene load and aggregation. This finding indicates that the
localization of the CT 1 exciton is not responsible for the observed different efficiency of the solar cells with different fullerene loads. We also provide direct
evidence that CT 1 can mediate charge loss by facilitating trapping and bimolecular recombination of separated charges via CT 1 and electron back transfer from
CT 1 to the polymer triplet.
G1.00077 Fixed Junction Light Emitting Electrochemical Cells based on Polymerizable Ionic
Liquids , ERIN BROWN, AUSTIN LIMANEK, JAMES BAUMAN, JANELLE LEGER, Department of Physics and Astronomy, Western WA University
Organic photovoltaic (OPV) devices are of interest due to ease of fabrication, which increases their cost-effectiveness. OPV devices based on fixed-junction light
emitting electrochemical cells (LECs) in particular have shown promising results. LECs are composed of a layer of polymer semiconductor blended with a salt
sandwiched between two electrodes. As a forward bias is applied, the ions within the polymer separate, migrate to the electrodes, and enable electrochemical
doping, thereby creating a p-n junction analog. In a fixed junction device, the ions are immobilized after the desired distribution has been established, allowing
for operation under reverse bias conditions. Fixed junctions can be established using various techniques, including chemically by mixing polymerizable salts that
will bond to the polymer under a forward bias. Previously we have demonstrated the use of the polymerizable ionic liquid allyltrioctylammonium allysulfonate
(ATOAAS) as an effective means of creating a chemically fixed junction in an LEC. Here we present the application of this approach to the creation of photovoltaic
devices. Devices demonstrate higher open circuit voltages, faster charging, and an overall improved device performance over previous chemically-fixed junction
PV devices.
G1.00078 Thin Film Organic Solar Cells: Theoretical and Experimental Band Gap Energy
Calculations.1 , SHELBY DAVIS, STEPHEN PORTER, JERRY CHAMNICHANH, JULIA DROZARIO, State University of New York at Oswego,
ZAHRA AHMADI, JACK RODENBURG, University of Nebraska at Lincoln, LUCIE ROUTABOUL, University of Strasbourg, France, AXEL ENDERS, Universitt
Bayreuth, Germany, PETER DOWBEN, University of Nebraska at Lincoln, CAROLINA C. ILIE, State University of New York at Oswego, UNIVERSITY OF
NEBRASKA AT LINCOLN TEAM, STATE UNIVERSITY OF NEW YORK AT OSWEGO TEAM We analyze here different organic thin films with potential
use for solar cells. We calculate the molecular orbitals and we obtain the band gap. We notice that the added zwitterions diminish the band gap of the film,
making better solar cells. The two solar cells are obtain by depositing on the substrate of choice two different polymers, polyaniline and poly(3-hexylthiophene-
2,5-diyl), and the zwitterion: p-benzoquinone monoamine. The band gap is theoretically calculated by using HyperChem package and obtained experimentally
via Halogen and Deuterium spectra measurements. The I-V curves show that these films have great potential as efficient solar cells, as shown by the calculated
ideality factor.
1 NSF Research Experience for Faculty and Students at Undergraduate Institutions Program, UNL- MRSEC
G1.00079 Photovoltaic Enhancement with Ferroelectric HfO2 Embedded in the Structure of

Solar Cells1 , RAHMATOLLAH ESKANDARI, LESZEK MALKINSKI, Advanced Materials Research Institute and Department of Physics, University of
New Orleans Enhancing total efficiency of the solar cells is focused on the improving one or all of the three main stages of the photovoltaic effect: absorption
of the light, generation of the carriers and finally separation of the carriers. Ferroelectric photovoltaic designs target the last stage with large electric forces from
polarized ferroelectric films that can be larger than band gap of the material and the built-in electric fields in semiconductor bipolar junctions. In this project
we have fabricated very thin ferroelectric HfO2 films (10nm) doped with silicon using RF sputtering method. Doped HfO2 films were capped between two TiN
layers (20nm) and annealed at temperatures of 800o C and 1000o C and Si content was varied between 6-10 mol. % using different size of mounted Si chip
on hafnium target. Piezoforce microscopy (PFM) method proved clear ferroelectric properties in samples with 6 mol. % of Si that were annealed at 800o C.
Ferroelectric samples were poled in opposite directions and embedded in the structure of a cell and an enhancement in photovoltaic properties were observed
on the poled samples vs unpoled ones with KPFM and I-V measurements.
1 The current work is funded by the NSF EPSCoR LA-SiGMA project under award EPS-1003897.
G1.00080 Atomic-level Design of Water-resistant Hybrid Perovskites with Optimal Band Gap
for Solar Cells , HONG FANG, PURU JENA, Virginia Commonwealth University Organic-inorganic hybrid perovskites hold the promise to become
the next generation solar-cell materials. However, it is wellknown that these materials, exemplified by CH3 NH3 PbI3 , will readily decompose with a trace amount
of water under heat, which is perhaps the biggest and the most pressing problem in the field. In this work, we unveil the strategy to make the hybrid perovskites
water-proof and also demonstrate the way to control their band gaps at the atomic level. A new family of hybrid perovskites is designed, which are both
water-resistant and can achieve the optimal band gap smaller than that of CH3 NH3 PbI3 .?
G1.00081 Resonant Soft X-Ray Scattering: A Versatile Technique for Spatio-Chemical Char-
acterization of Solar Fuel Materials , ISVAR CORDOVA, GREGORY SU, DAVID KILCOYNE, CHENG WANG, Lawrence Berkeley Natl
Lab The development of complex mesoscale (nm - m) materials used for a wide range of solar fuel applications requires comparable evolution in the
analytical instruments and techniques in order to understand the physical and chemical structure-property relationships underlying their performance. In this
presentation, we will show some of the first experimental results demonstrating how Resonant Soft X-Ray Scattering (RSoXS) can be a powerful tool for the
solar fuels community due to its chemical sensitivity, large accessible size scale, and polarization control. Specifically, we will reveal its ability to simultaneously
interrogate the bulk, surfaces, and buried interfaces of low-Z element materials (including BiVO4), such as those used as nanostructured photoelectrodes,
catalysts, and ion exchange membranes. In addition, we will outline recent developments we have made, on both the instrumental and device level, to enable
operando and in-situ RSoXS characterization of electrochemical materials in liquid and gaseous environments. The practical challenges of conducting such
experiments will be addressed so that the solar fuels community is well-informed about the potential of this novel time-resolved reciprocal space probe.
G1.00082 BC3 as electrode for Mg ion batteries1 , RAJENDRA JOSHI, Science of Advanced Materials, Central Michigan
University, VERONICA BARONE, JUAN PERALTA, Department of Physics and Science of Advanced Materials, Central Michigan University We propose
layered BC3 a novel electrode material for rechargeable magnesium ion batteries. Using dispersion-corrected density functional theory calculations, we show
that layered BC3 can intercalate Mg ions between its layers to form the stoichoimetry Mg0.5 BC3 , which corresponds to a theoretical capacity of 572 mAh/g.
We also propose a three step staging mechanism for Mg ion intercalation in BC3 and show that it presents a moderate open circuit voltage in the range of 0.82
to 0.96 V with respect to metallic Mg anode.
1 NSF DMR-1206920, NSF CBET-1335944
G1.00083 Investigation of PVDF - TiO2 Nanoparticle Composite Thin Films by XPS, SEM
and EDS for Use in the Capacitive Storage of Energy , T RANDY DILLINGHAM, TERRY STUFFLEBEAM, Northern
Arizona University, TIM PORTER, University of Nevada Las Vegas In this investigation, thin films of polyvinylidene fluoride (PVDF) containing nanoparticles
of the ceramic titanium dioxide (TiO2 ) are synthesized using physical vapor deposition techniques. This combination of materials shows promise for possible use
as the dielectric in capacitors, particularly regarding energy storage. This composite approach allows for the integration of complimentary features such as high
dielectric permittivity from the integrated nanoparticles and high breakdown strength from the polymer matrix, resulting in a greatly enhanced energy density.
Co-deposited films with a TiO2 content up to 8 percent have been synthesized and intermittent contact AFM and elemental mapping from EDS show that the
dispersion of the nanoparticles in the material is homogeneous. Analysis from XPS indicates a defluorination of the films (C/F ratio greater than 1) from the
deposition process, with the final film being a mixture of PVDF and polyvinyl fluoride (PVD). In addition, other parameters such as the dielectric constant and
the breakdown voltage are given.
G1.00084 Hydrogen interstitials inside bulk reduced-CeO2 : charge state, defect chemistry and
dynamics by ab-initio calculations1 , LEI ZHANG, MEILIN LIU, Georgia Institute of Technology, MEILIN LIU TEAM CeO2 is a
well-known and widely-used solid oxide fuel cells (SOFC) electrolyte and catalyst anode support, due to its facile oxygen vacancy formation and diffusion within
its symmetric and capacious fluorite lattice. In real SOFC working conditions, hydrogen fuels will dissociate on anode surface and possibly permeate inside
CeO2 -based anode support and electrolyte. Studying hydrogen defect inside CeO2 lattice thus has two significant impacts: To see how hydrogen alters the
oxygen buffering inside CeO2 as an anode support, and to see how it affects oxygen vacancys diffusion and clustering inside electrolyte CeO2 . Hereby ab-initio
calculations in Kohn-Sham Density Functional Theory with Hubbard model of self-interaction correction is carried out to investigate the electron polaron and
vacancy formation in CeO2 affected by hydrogen, the hydrogen defect state within the band gap of CeO2 , the chemistry of defect interactions and its effect on
oxygen vacancy mobility.
1 The authors acknowledge financial support from ARPA-E REBELS Program DE-AR0000502, and computation resources from National Energy Research
Scientific Computing Center DE-AC02-05CH11231 and Extreme Science and Engineering Discovery Environment ACI-1053575.
G1.00085 Understanding the good kinetics of Mo6 S8 as cathode in Mg ion batteries by key
electronic states. , PENGFEI YU, Lawrence Berkeley Laboratory, FUDONG HAN, University of Maryland, NIAN ZHANG, XINGHUI LONG, XUEFEI
FENG, Chinese Academy of Sciences, CHUNSHENG WANG, University of Maryland, XIAOSONG LIU, ZHI LIU, Chinese Academy of Sciences, CHENG WANG,
Lawrence Berkeley Laboratory, CHENG WANG COLLABORATION, CHUNSHENG WANG TEAM Up to now, Chevrel phase (Mo6 Xn X8n , X=S, X=Se)
is still the unique cathode material in Mg ion batteries that has acceptable kinetic performance. However, the origin of good kinetics still needs to be clarified
for further, which is critical to the rational explore of the cathode material for the battery with both good cycling performance and specific energy, though some
studies have been investigated from the point view of electrochemistry and crystal structure. The study on electronic structure is eager to get a deep insight
of the intrinsic property due to the 2e charge transfer in Chevrel phase and the inspiration from the success studies of the key electronic states in lithium ion
batteries. In this report, the unoccupied states of a typical Chevrel phase Mo6 S8 including Mo L-edge and S K-edge were studied with various amount of Mg2+
inserted by tender X-ray absorption spectroscopy. A key electronic state at the pre-edge of S spectra were found to be evolved regularly with Mg2+ inserted
and extracted. It is assigned to be hybridization between Mo 4d states and S 3p states. The evolution of this state opens a gate to reveal the nature of good
kinetics in Chevrel phase.
G1.00086 First-Principles evaluation of the Chevrel phase intercalated with Be, Mg, Ca, Sr,
and Ba , TAYLOR JURAN, MANUEL SMEU, Binghamton Univ Li ion batteries are extremely useful when an item requires portability and compactness,
such as laptops and cell phones; due to the lightweight/compact nature of Li ion batteries. The lightweight and compact nature of Li ion batteries comes at a
high cost. It is sensible to consider Li ion battery alternatives, which are more cost effective and useable when portability is not a priority. An option for a less
expensive battery source is the Ca ion battery. The Ca ion battery is interesting as many researchers overlook the potential battery source due to the perplexity
of finding suitable anode materials and electrolytes. In order for this technology to work, cathodes that allow for the reversible intercalation of Ca2+ ions and
also provide a preferred voltage must be identified. We investigate the Chevrel phase compounds of Mo6 X8 (X = S, Se, Te) which can intercalate various
ions. The concentration of the ion intercalated with the Chevrel cathode is studied. We consider doped versions of the Chevrel phase, using various dopants
to substitute Mo. We use density functional theory to calculate the voltage of several intercalation ions with the Chevrel material. The resulting electronic
properties of the aforementioned materials will be investigated.
G1.00087 Atomistic Modeling of Cation Diffusion in Transition Metal Perovskites

La1x Srx MnO3 for Solid Oxide Fuel Cell Cathodes Applications , YUEH-LIN LEE, YUHUA DUAN, Natl En-
ergy Technology Lab, DANE MORGAN, Department of Materials Science and Engineering, Uniersity of Wisconsin, DAN SORESCU, HARRY ABERNATHY,
Natl Energy Technology Lab Cation diffusion in La1x Srx MnO3 (LSM) and in related perovskite materials play an important role in controlling long term
performance and stability of solid oxide fuel cell (SOFCs) cathodes. Due to sluggish rates of cation diffusion and complex coupling between defect chemistry and
cation diffusion pathways, currently there is still lack of quantitative theoretical model predictions on cation diffusivity vs. T and P(O2 ) to describe experimental
cation tracer diffusivities. In this work, based on ab initio modeling of LSM defect chemistry and migration barriers of the possible cation diffusion pathways, we
assess the rates of A-site and B-site cation diffusion in a wide range of T and P(O2 ) at x=0.0 and 0.2 for SOFC applications. We demonstrate the active cation
diffusion pathways in LSM involve cation defect clusters as cation transport carriers, where reduction in the cation migration barriers, which are governed by the
steric effect associated with the metal-oxygen cage in the perovskite lattice, is much greater than the penalty of repulsive interaction in the A-site and B-site
cation vacancy clusters, leading to higher cation diffusion rates as compared to those of single cation vacancy hopping mechanisms. The predicted Mn and
La/Sr cation self-diffusion coefficients of LSM at at x=0.0 and 0.2 along with their 1/T and P(O2 ) dependences, are in good agreement with the experimental
tracer diffusion coefficients.
G1.00088 Low temperature thermoelectric properties of hot pressed composite samples of

CrSb2 : evidence for possible phonon-drag effect.1 , MANI POKHAREL, Mercer University, MACHHINDRA KOIRALA, Rensselaer
Polytechnic Institute, ZHIFENG REN, University of Huston, CYRIL OPEIL, Boston College We present on the thermoelectric transport properties of CrSb2
samples prepared by hot-press densification in the temperature range of 2 - 350 K. At around 10 K, the thermal conductivity of CrSb2 decreases dramatically by
three orders of magnitude compared to the single crystal counterpart. Analysis shows that the reduced thermal conductivity results from increased scattering of
the phonons off the grain-boundaries within the samples. A strong interrelationship between the thermal conductivity and the Seebeck coefficient is observed;
indicating a significant presence of phonon-drag effect in this system. With ZT = 0.018 at 310 K for the sample hot pressed at 600 o C, an increase in ZT by
80 % over the previously reported values for polycrystalline samples is achieved.
1 Wegratefully acknowledge funding for this work by the Department of Defense, United States Air Force Office of Scientific Researchs MURI program
under contract FA9550-10-1-0533.
G1.00089 First principles calculations of Thermoelectric properties of Bi2Te3 and PbTe1 , HYO
SEOK KIM, WON BO LEE, Seoul Natl Univ We presented first-principle calculations of electron and phonon transport in Bi2 Te3 and PbTe. We focused on
the several thermoelectric properties; Seebeck coefficient, electrical conductivity, electrical thermal conductivity and lattice thermal conductivity. The electronic
transport is calculated using the projector augmented wave (PAW) method implemented in Vienna Ab-initio Simulation Package (VASP) and Boltzmann
transport equation (BTE). From electronic transport, the Seebeck coefficient can be estimated by simple expression containing band-gap energy. From phonon
transport, we calculated the interatomic force constants (IFCs) along with a fully iterative solution of phonon-BTE. This approach allows both harmonic and
anharmonic interatomic forces to be contained into the result. The calculated lattice thermal conductivity was found to be in good agreement with experimental
data. We discussed that the first-principle methodology can be a tool to understand the transport details in many solid-state devices.
1 Theoretical and Computational Soft matters Lab.

G1.00090 NMR and calorimetry of CuAgSe and CuAgSe0.5 Te0.5 1 , EMILY CONANT, ALI SIRUSI, Texas AM
University, SEDAT BALLIKAYA, University of Michigan, Istanbul University , KESHAB DAHAL, ZHIFENG REN, University of Houston , CITRAD UHER,
University of Michigan, JOSEPH ROSS, Texas AM University Copper based chalcogenides have attracted much interest due to potential electronic and
thermoelectric applications, and CuAgSe in particular has been found to have very low thermal conductivity and high mobility, with the possibility of Dirac-like
electronic features. We have used 63 Cu, 65 Cu, and 77 Se NMR along with specific heat and DFT computation to study the structure, vibrational and electronic
properties. We observe a large Einstein-like mode in the CuAgSe specific heat, which we discuss in terms of Cu hopping between half-occupied sites. DFT
energy minimization and computed phonon behavior also support this result. The Cu NMR T1 1 is dominated by phonons at low temperatures, also indicative
of strongly anharmonic vibrational behavior, which may contribute to the lower thermal conductivity. At higher temperatures, Se NMR shows evidence for Cu
hopping. We also examined Cu NMR shifts and find that the metallic shift makes up a very small portion, however based on the reported effective mass the
results indicate that Cu s states make a significant contribution to the conduction band, contrary to computational results.
1 We ackowledge support from the Robert A. Welch Foundation and from NSF (D3EM collaboration) under the NRT program.
G1.00091 Photothermal Deflection Spectroscopy of materials for energy applications , STEPHEN

JOHNSON, JAMES DAY, BRANDON COUCH, BRANDON HELLER, BLAKE HART, Transylvania Univ, TRANSYLVANIA UNIVERSITY TEAM A new
photothermal deflection spectroscopy (PDS) setup has been constructed at Transylvania University. This poster will focus on the photothermal behavior of
nanomaterials such as quantum dots as well as organic photovoltaic materials. With respect to organic photovoltaic materials, this work aims to understand
differences in photothermal behavior between the solution and solid-film phases, where changes in photothermal spectra give insight into changes in electronic
structure. A general overview of the PDS capabilities at Transylvania will also be given.
G1.00092 Cross-Plane Thermal Conductivity Measurements of Periodical Nanoporous

In0.1 Ga0.9 N Thin Films , DONGCHAO XU, Univ of Arizona, QUAN WANG, Institute of Semiconductors, Chinese Academy of Sciences, XUEWANG
WU, JIE ZHU, Univ of Minnesota, HONGBO ZHAO, Univ of Arizona, XIAOJIA WANG, Univ of Minnesota, XIAOLIANG WANG, Institute of Semiconductors,
Chinese Academy of Sciences, QING HAO, Univ of Arizona Nanoporous thin films are expected to reduce lattice thermal conductivity while maintain the
bulk-like electrical properties, which can yield a high thermoelectric figure of merit (ZT) [1,2]. For Si thin films, a room-temperature ZT0.4 has been reported
for 55-nm-pitch nanoporous patterns [3]. Along this line, a high ZT is also anticipated for other nanoporous thin films whose bulk counterparts have superior
electrical properties but high lattice thermal conductivities. In this work, the cross-plane thermal conductivities of nanoporous In0.1 Ga0.9 N thermoelectric thin
films [4] with varied porous patterns are measured with the time-domain thermoreflectance technique. In our measurements, a remarkable thermal conductivity
reduction has been observed for In0.1 Ga0.9 N thin films with relatively large sub-micron nanoporous features. Our studies provide guidance for ZT enhancement
in nanostructured nitrides and oxides. References: [1] Marconnet et al., Journal of Heat Transfer 135, 061601-1/10 (2013). [2] Cahill et al., Appl. Phys. Rev.
1, 011305 (2014). [3] Tang et al., Nano Lett. 10, 4279-4283 (2010). [4] Lu et al., Semicond. Sci. Technol. 28, 074023 (2013).
G1.00093 Hydrogen and Methane Sorption in Carbon Microspheres , DONALD BETHEA, JACOB BURRESS,
University of South Alabama One possible avenue of gaseous fuel storage is the use of physisorption. The dispersive van der Waals force results in an
attraction between a gas molecule and a solid surface. This causes the density of the gas to increase. The two major categories of sorbent materials being
investigated are carbon materials (activated carbons) and porous crystalline solids (metal-organic frameworks). Results will be presented on hydrogen and
methane sorption measurements on activated carbon microspheres. The carbon microspheres are produced hydrothermally from sucrose. In brief, sucrose is
dissolved in water and heated at 200 degrees Celsius resulting in small carbon spheres. The microspheres as first produced are solid, with no inner hollow.
Transmission electron microscopy shows the microspheres as approximately one micrometer in diameter. These microspheres were then activated using high
temperature carbon dioxide to create pores and increase surface areas. Results before and after activation will be presented. The effect of particle shape on
packing of the sorbent powder will be discussed. Transmission electron microscopy images will be shown.
G1.00094 Theoretical Studies of Carrier Diffusion in Perovskite Tantalum Oxynitride Pho-

tocatalyst , HIROKI IRIGUCHI, ERIKO WATANABE, KOICHI YAMASHITA, Univ. of Tokyo Water-splitting photocatalysts have been attracting
considerable attention in the scientific community since they enable to produce clean and environmentally friendly chemical energy in the form of H2 . Perovskite
BaTaO2 N (BTON) is expected to be a performing photcatalyst due to its band structure suitable for visible light absorption and overall water-splitting reac-
tion. Indeed, successful hydrogen evolution and oxygen evolution reactions are reported under sacrificial reagent. However, to achieve highly efficient overall
water-splitting, electronic properties such as carrier diffusion are need to be improved. In our study, we investigate the carrier diffusion properties in BTON by
focusing on cooling process of hot carriers via phonon, by means of first-principles calculations combining Density Functional Theory (DFT) and Many-body
Perturbation Theory (MBPT). In particular, we calculated the lifetime of hot carrier in BTON by evaluating electron-phonon coupling constant. We found that
BTON has very short carrier lifetime with an order of 1 fs. We also clarified that anion ordering, i.e. the anionic distribution of O2 and N3 in the oxynitride,
affects the lifetime of hot hole.
G1.00095 The Effect of Co-catalyst on Water-splitting Photocatalyst: A DFT Analysis , MIZUNO

KAHARU, KOICHI YAMASHITA, Department of Chemical System Engineering, Graduate School of Engineering, the University of Tokyo and JST, CREST
Water splitting photocatalyst is getting wide attention due to their ability to produce H2 by utilizing solar energy. One of the promising way to boost its
efficiency is to load co-catalysts such as noble metal nanoparticles on the photocatalyst. Co-catalysts are believed to separate photogenerated electrons and holes
by forming a Schottky barrier at the metal-semiconductor interface, at which O2 and H2 evolution reaction (OER, HER) are thought to occur. Nevertheless,
the details of reactive sites and reaction mechanism are still not clear due to the difficulty in detecting OER and HER. In our research, we aimed to elucidate
the relations between geometrical and electronic features of co-catalysts and to clarify the absorption structure of water on the photocatalyst by means of
first-principles calculations. We picked up Pt/SrTiO3 as a subject, well known cases, and found the changes in charge density difference and band structure
according to the place of co-catalyst. We will also investigate the dependence of water adsorption energy on the absorption site and the role of co-catalysts in
HER by analyzing the changes in electronic structures by the absorption of water on the surface.
G1.00096 Adsorption-Induced Structural Changes in Graphene Oxide Frameworks1 , JOSEPH

SCHAEPERKOETTER, HELMUT KAISER, HASKELL TAUB, CARLOS WEXLER, Univ of Missouri - Columbia In Graphene Oxide Frameworks (GOFs),
graphite oxide has been intercalated with benzene diboronic acid linker molecules to create a porous material, which has shown promise for its hydrogen storage
capacity. The original model of covalent crosslinked graphene sheets2 has recently come under question, though, due to swelling of GOFs observed in polar
solvents.3 To probe the nature of bonding between linker and graphene, we have conducted hydrogen adsorption isotherm measurements at high pressures with a
gas handling system designed for in situ neutron scattering measurements. An extended hysteresis loop in the sub-critical nitrogen isotherm indicates a possible
swelling of the material upon gas adsorption. To assess pressure induced structural changes in GOF materials we are using the two-axis neutron diffractometer
at the University of Missouri Research Reactor to measure the position and intensity of the (001) Bragg peak of GOF as function of pressures up to 100 bar
both at 80 K and room temperature. In addition, pair distribution functions of deuterium adsorbed on GOF have been measured at the Nanoscale-Ordered
Materials Diffractometer at Oak Ridge National Laboratory, showing the presence of a liquid-like phase at 42 K. 2. Burress, J. W. et al., Angew. Chem Int. Ed.
49, 89028904 (2010). 3. Mercier, G. et al. J. Phys. Chem. C 119, 2717927191 (2015).
1 This work was supported by the NSF IGERT Grant No. DGE-1069091
G1.00097 Insights into molecular architecture of terpenes using small angle neutron scattering1
, DURGESH K. RAI, Massachusetts Institute of Technology, APARNA ANNAMRAJU, SAI VENKATESH PINGALI, HUGH M. ONEILL, RITESH MEWALAL,
LEE E. GUNTER, GERALD A. TUSKAN, Oak Ridge National Laboratory Understanding macromolecular architectures is vital to engineering prospective
terpene candidates for advanced biofuels. Eucalyptus plants store terpenes in specialized cavity-like structures in the leaves called oil glands, which comprises
of volatile (VTs) and non-volatile (NVTs) terpenes. Using small-angle neutron scattering, we have investigated the structure and phase behavior of the
supramolecular assembly formed by Geranyl beta-D-glucoside (GDG), a NVT and compare the results with that of beta-octyl glucoside (BOG). The formation
of micellar structures was observed in the concentration range of 0.5-5 v/v% in water using small angle neutron scattering (SANS) where Schultz sphere model
was used in quantifying structural parameters of micelles. SANS studies determine that GDG and BOG behave like amphiphiles forming micellar structures in
aqueous solution. The micelles swell upon addition of alpha-Pinene (AP) indicating partition to the core region of the micelles. The general behavior of the
micellar growth after partitioning of AP to form thermodynamically stable sizes varies with the NVT concentration. Our studies reveal that the presence of
steric hindrance in the GDG via the unsaturated bonds could help stabilize VTs inside the oil glands.
1 LDRD project LOIS ID 7428, SNS, CSMB, HFIR, ORNL, DOE Office of Science User Facilities
G1.00098 Electron-Phonon Coupling Effects in Molecular Heat Conduction , JOANNA DYRKACZ,

KAMIL WALCZAK, Pace University We examine electronic heat conduction via molecular complexes in the presence of local electron-phonon coupling
effects. Specifically, we analyze transport characteristics of molecular junction regarding the strength of molecule-reservoir and electron-phonon coupling
parameters, temperature and energy of molecular vibrations. We also perform a detailed analysis of the influence of phonon-assisted processes and the structure
of phonon sidebands onto heat fluxes. For that purpose, we use non-perturbative computational scheme based on inelastic version of Landauer formula, where
the Greens functions technique combined with polaron transformation was used to calculate multi-channel transmission probability function, while accessibility
of individual conduction channels is governed by Boltzmann statistics. Our analysis is based on the hypothesis that the dynamics created by electron-phonon
interaction onto the molecule asymmetrically connected to two thermal reservoirs will lead to thermal rectification effect.
G1.00099 Dry Methane Reforming by Atmospheric Pressure Glow Discharge Plasma Reactor
, PARINAZ SAADAT ESBAH TABAEI, Sint-Pietersnieuwstraat 41, B4, applied physics 41 9000 Gent, MAHMOOD GHOANNEVISS, Plasma Physics Research
Center, Science and Research Branch, Azad University, Tehran, Iran, HAMIDREZA BOZORGZADEH, Research Institute of Petroleum Industry, Tehran, Iran
Dry methane reforming to produce syngas by glow discharge plasma at the atmospheric pressure has been investigated. In this study the reactor was especially
designed to have the advantage of the large treatment area because of the high electrode distance (2-2.5 cm) to initiate the uniform discharge inside the plasma
reactor. The effects of feed flow rate and electrode distance on methane and carbon dioxide conversion and CO and H2 selectivity were studied. The experiment
was operated in the input power of 22 W, the total feed flow rate from 60 ml/min to 150 ml/min, electrode distance 2 cm and 2.5 cm and the molar ratio
of CO2 /CH4 =3. At the constant voltage of V=10 kV the best results for conversion of CH4 and CO2 were 75% and 37.02%, respectively. The effect of
voltage in the range from 10 kV to 18 kV by constant parameters such as (F=30 kHz, molar ratio of CO2 /CH4 =3, feed flow rate= 60ml/min and electrode
distance d=2 cm) shows that the considerable results for methane and carbon dioxide conversion were 87.6% and 46.3%; for CO and H2 selectivity, were 70%
and 30%, respectively. The efficiency of plasma method was achieved 54% under the conditions of CO2 /CH4 =3, feed gases flow rate 60ml/min, electrode
distance 2(cm), applied voltage 10 (kV), and input power 22(w).
G1.00100 Superalkalis as building blocks of noble-metal-free CO2 activation , TIANSHAN ZHAO, JIAN
ZHOU, Virginia Commonwealth Univ, QIAN WANG, Peking University, PURU JENA, Virginia Commonwealth Univ One of the great challenges to treat
greenhouse effect is to convert CO2 into fuels. The key step for this process requires activation of the CO2 molecule. Recent experiments have shown that
this can be accomplished by reacting CO2 with noble metal Au. Realizing that the addition of an electron transforms the neutral CO2 from linear to a bent
structure, it was argued that the key parameter that promotes electron transfer from a metal atom to CO2 depends upon its ionization potential. We note that
hetero-atomic clusters known as super-alkalies can be designed such that their ionization potential is smaller than those of alkali atoms. Using first-principles
theory we have designed a variety of super-alkali species using different electron counting rules and studied their thermodynamic stability using molecular
dynamics simulation. Reaction of these super-alkalies with CO2 shows that they can be ideal noble-metal free particles for CO2 activation.
G1.00101 H2 sponge: pressure as a means for reversible high-capacity hydrogen storage in

nanoporous Ca-intercalated covalent organic frameworks , FEI GAO, Beijing Computational Science Res Ctr We
explore the potential and advantages of Ca-intercalated covalent organic framework-1 (CaCOF-1) as a 3 dimensional (3D) layered material for reversible
hydrogen storage. Density functional theory calculations show that by varying the interlayer distance of CaCOF-1, a series of metastable structures can be
achieved with the interlayer distance falling in the range of 4.34.8 . When four hydrogen molecules are adsorbed on each Ca, a high hydrogen uptake of 4.54
wt% can be produced, with the binding energy falling in the ideal range of 0.20.6 eV per H2 . While H2 absorption is a spontaneous process under H2 rich
conditions, tuning the interlayer distance by reasonable external pressure could compress CaCOF-1 to release all of the hydrogen molecules and restore the
material to its original state for recyclable use. This provides a new method for gradual, controllable extraction of hydrogen molecules in covalent organic
frameworks, satisfying the practical demand for reversible hydrogen storage at ambient temperatures.
G1.00102 The generalized Onsager model and DSMC simulations of high-speed rotating flows
with product and waste baffles , DR. SAHADEV PRADHAN, Indian Institute of Science The generalized Onsager model for the radial
boundary layer and of the generalized Carrier-Maslen model for the axial boundary layer in a high-speed rotating cylinder ((S. Pradhan & V. Kumaran, J. Fluid
Mech., 2011, vol. 686, pp. 109-159); (V. Kumaran & S. Pradhan, J. Fluid Mech., 2014, vol. 753, pp. 307-359)), are extended to a multiply connected domain,
created by the product and waste baffles. For a single component gas, the analytical solutions are obtained for the sixth-order generalized Onsager equations for
the master potential, and for the fourth-order generalized Carrier-Maslen equation for the velocity potential. In both cases, the equations are linearized in the
perturbation to the base flow, which is a solid-body rotation. An explicit expression for the baffle stream function is obtained using the boundary layer solutions.
These solutions are compared with direct simulation Monte Carlo (DSMC) simulations and found excellent agreement between the analysis and simulations, to
within 15%, provided the wall-slip in both the flow velocity and temperature are incorporated in the analytical solutions.
G1.00103 Effect of the Hole Injection Layer on the Performance of Polymer Solar Cells , KYLE
RUSSELL, MARIAN TZOLOV, Department of Physics, Lock Haven University The hole injection layer in polymer solar cells was reported to improve the
performance of the devices, mainly by increase of the open circuit voltage. In this study, we will report the use of PEDOT:PSS with different concentrations, 1%
and 2.4% in water, as the hole injection layer. The active layers we will use are a mixture of PCBM with either P3HT or PCPDTBT. The anode will be an ITO
film on a glass substrate, and the cathode will be thermally evaporated aluminum on the polymer film. The goal is to observe if the hole injection layer increases
the open circuit voltage, and if the concentration of PEDOT:PSS in water will have an effect on the open circuit voltage. We will present the current-voltage
characteristics of the polymer solar cells in dark and under illumination, as well as the impedance spectra of the solar cells in the frequency range of 10-106 Hz.
G1.00104 Modeling of the Electric Characteristics of Solar Cells , BENJAMIN LOGAN, MARIAN TZOLOV,
Department of Physics, Lock Haven University The purpose of a solar cell is to covert solar energy, through means of photovoltaic action, into a sustainable
electrical current that produces usable electricity. The electrical characteristics of solar cells can be modeled to better understand how they function. As an
electrical device, solar cells can be conveniently represented as an equivalent electrical circuit with an ideal diode, ideal current source for the photovoltaic
action, a shunt resistor for recombination, a resistor in series to account for contact resistance, and a resistor modeling external power consumption. The values
of these elements have been modified to model dark and illumination states. Fitting the model to the experimental current voltage characteristics allows to
determine the values of the equivalent circuit elements. Comparing values of open circuit voltage, short circuit current, and shunt resistor can determine factors
such as the amount of recombination to diagnose problems in solar cells. The many measurable quantities of a solar cells characteristics give guidance for the
design when they are related with microscopic processes.
G1.00105 Characterization of Inverted Polymer Bulk Heterojunction Solar Cells , TYLER CARNEY,
MARIAN TZOLOV, Department of Physics, Lock Haven University Inverted solar cells were proven to be an improvement over polymer solar cells in terms
of durability and reliability. We have fabricated the solar cells using P3HT and PCPDTBT as the active polymer with PC60BM as the electron acceptor. The
materials we deposited from solution by spin coating on glass substrates with ITO film. Molybdenum oxide was thermally evaporated overtop the spin coated
polymer solar cell to realize the inverted design. The devices were finalized by thermally evaporated aluminum contacts which were then mechanically reinforced
with silver paste. Current voltage characteristics were performed both in dark and under illumination to characterize the inverted solar cells and to verify the
inverted solar cell design. Impedance spectroscopy in dark and under illumination were used to gain more information about the photoelectric processes in the
devices and to build a realistic equivalent circuit model of the inverted solar cells. The inverted solar cells were then compared against standard polymer bulk
heterojunction solar cells produced with the same active materials.
G1.00106 GENERAL THEORY/COMPUTATIONAL PHYSICS
G1.00107 Convergent Sequences of Thermodynamic Greens Functions , S. P. BOWEN, Chicago State Univer-
sity, J. D. MANCINI, Kingsborough Community College of CUNY, V. FESSATIDIS, Fordham University The frequency Fourier transform of thermodynamic
greens functions can be represented as matrix elements of the resolvent of the Liouville operator with respect to one of two inner products. These inner products
involve thermal averages of commutators or anti-commutators of various operators in which the vectors within the inner products contain factors of creation and
annihilation operators. Sequences of increasingly-sized truncated resolvent matrices are guaranteed to converge to exact results. Each of the approximations
is non-perturbative in that the eigen-energies of each truncation arise from secular determinants. The thermodynamic equations for detailed balance provide a
means of determining an iterative sequence of thermal expectation values, whose limit points determine the thermal equilibrium values. The anti-commutator
inner product space includes odd numbered factors of Fermi operators while the commutator inner product space includes spins, Bosons, and even numbers of
factors of Fermions. Of particular note is the fact that the commutator space contains vectors whose norm squared can be either positive or negative. Several
examples of this formulation will be illustrated.
G1.00108 CMB Anisotropy and the role they play in probing cosmological parameters:
WMAP satellite , VISHAL JAYSWAL, Univ of Houston - Clear Lake We study the perturbation of Einsteins field equations and radiation
angular power spectrum of the Cosmic Microwave Background (CMB) anisotropy to understand the temperature fluctuations in the early universe. Using
Weinbergs approach, we plot the scalar multiple coefficient CS` / 2 in square microKelvin for different cosmological parameters Ho , b h2 , c h2 , etc. (using
WMAP & LAMBDA data). The effect of the changes in various cosmological parameters on the multi-pole coefficients in the radiation angular power spectrum
of the Cosmic Microwave Background (CMB) anisotropy is related; consistent with the evolution of universe.
G1.00109 Ground-State of the Dimerized 1D Heisenberg Model with Next Nearest Neighbor
Interaction , MEI WAI TSUI, Kingsborough Community College of CUNY, ERIC ASHENDORF, Brooklyn College, JAY D. MANCINI, Kingsborough
Community College of CUNY, VASSILIOS FESSATIDIS, Fordham University, SAMUEL P. BOWEN, Chicago State University A well-known variant of the
one-dimensional antiferromagnetic spin 1/2 Heisenberg model includes explicit dimerization and was first studied by Cross and Fisher many years ago. The
P2N 1 P2N 2 ~ ~
Hamiltonian is given by H=J1 l=1
1 (1)l S~l S
~l+1 + J2
l=1
Sl Sl+2 whereJ1 is the nearest neighbor interaction (here we take J1 = 1),
(0 1) is the dimerization and J2 (0 J2 2) is the next-nearest neighbor interaction. Here we shall apply both a Lanczos matrix truncation as well as
a Connected Moments approach to study both the ground-state energy as well as the energy gap.
G1.00110 Quasiparticle statistics from the ground state wave function1 , JULIA WILDEBOER, Department
of Physics, University of Kentucky A topologically ordered phase is a gapped state that can be characterized by the topological entanglement entropy
(TEE) and by the properties of its excitations when moved around one another. The literatures contains two approaches to extract from the computable
ground-state entanglement entropy S, the Levin-Wen construction and the Kitaev-Preskill construction, in 2D. Both approaches can be modified so that they
are usable to obtain the modular S- and U -matrices that encode the quasiparticle properties. We compare the two approaches and comment on the issue of
corner contributions using the Kalmeyer-Laughlin state as an example.
1 NSF DMR-1056536
G1.00111 Comparison and Analysis of 3,4 dihydrocylmandelic acid (DHMA) and

noremetanephrine (NMN) on Amyloid-Beta 40 Monomer for treatment of Alzheimers Disease
using Molecular Dynamics Simulation , WOOSUNG CHOI, Georgia Inst of Tech, SANG EUN JEE, Washington University in Saint
Louis, SEUNG SOON JANG, Georgia Inst of Tech Alzheimers disease (AD) is type of degenerative dementia caused memory loss and behavior problem.
Main reason of AD is Amyloid-Beta 40(A) mostly composed of -helix form misfolds to insoluble fibrils and soluble oilgomer. This insoluble fibrils aggregate
with beta sheet structure and form the plaque which is caused nurotoxicity in brain. Both 3,4 dihydrocylmandelic acid (DHMA) and noremetanephrine (NMN)
are the metabolite of norepinephrine in brain . Also these are inhibit the changing formation of fibrils and maintain the helix structure. In this computational
modeling study, both NMN and DHMA molecules were modified and analyzed for specific effect on the A-monomer using molecular dynamics simulation.
Using molecular dynamic simulation, NMN and DHMA act as modulator on three A-monomer batches and could observe the conformational changing of these
A-monomer under the physiologocal condition. This computational experiment is designed to compare and analyze both of chemicals for determining which
chamecal would be more effective on the conformation of A 40 monomer.
G1.00112 Hydrogen detection by a boron sheet: A theoretical study .1 , F. JAVIER DOMINGUEZ, Stony
Brook University, MICHAL NOVOTNY, Comenius University, Bratislava, PREDRAG S. KRSTIC, Stony Brook University A single boron sheet is now
considered as a new nanomaterial with promising applications in electronics and as a sensor device. In this study we present quantum-classical molecular
dynamic (QCMD) calculation of reflection, adsorption, and transmission processes of hydrogen impacting at energy in range 0.25 to 100 eV on a single boron
sheet. Quantum-mechanical component of our QCMD approach is self-consistent charge tight binding density functional theory method (SCC-DFTB, [1]). We
consider the corrugated boron sheet as our target, created experimentally [2], and compare our results with those reported for graphene [3], showing noticeable
differences. [1] A. Mannix et al. Science 350, 1513 (2015). [2] M. Elstner et al. Phys. Rev. B 58, 7260 (1998) [3] R. C. Ehemann et al. Nanoscale research
letter 7, 198 (2012)
1 Research supported by CONACyT postdoctoral scholarship to FJD and the Fulbright Comission (Grant 15160939) to MN. Results were obtained using
the LI-red cluster at IACS.
G1.00113 Accelerated Discovery of High-Refractive-Index Polymers Using First-Principles

Modeling, Virtual High-Throughput Screening, and Data Mining , MOHAMMAD ATIF FAIZ AFZAL, CHONG
CHENG, JOHANNES HACHMANN, State University of New York, University at Buffalo Organic materials with refractive index (RI) values higher than
1.7 have attracted considerable interest in recent years due to the tremendous potential for their application in optical, optometric, and optoelectronic devices,
and thus for shaping technological innovation in numerous related areas. Our work is concerned with creating predictive models for the optical properties of
organic polymers, which will guide our experimentalist partners and allow them to target the most promising candidates. The RI model is developed based on
a synergistic combination of first-principles electronic structure theory and machine learning techniques. The RI values predicted for common polymers using
this model are in very good agreement with the experimental values. We also benchmark different DFT approximations along with various basis sets for their
predictive performance in this model. We demonstrate that this combination of first-principles and data modeling is both successful and highly economical in
determining the RI values of a wide range of organic polymers. To accelerate the development process, we cast this modeling approach into the high-throughput
screening, materials informatics, and rational design framework that is developed in the group. This framework is a powerful tool and has shown to be highly
promising for rapidly identifying polymer candidates with exceptional RI values as well as discovering design rules for advanced materials.
G1.00114 Predictive Modeling for Strongly Correlated f-electron Systems: A first-principles

and database driven machine learning approach1 , TOWFIQ AHMED, Los Alamos Natl Lab, ADNAN KHAIR, MUEEN
ABDULLAH, University of New Mexico, HEIKE HARPER, OLLE ERIKSSON, Uppsala University, JOHN WILLS, JIAN-XIN ZHU, ALEXANDER BALATSKY,
Los Alamos National Laboratory Data driven computational tools are being developed for theoretical understanding of electronic properties in f -electron
based materials, e.g., Lanthanides and Actnides compounds. Here we show our preliminary work on Ce compounds. Due to a complex interplay among the
hybridization of f -electrons to non-interacting conduction band, spin-orbit coupling, and strong coulomb repulsion of f -electrons, no model or first-principles
based theory can fully explain all the structural and functional phases of f -electron systems. Motivated by the large need in predictive modeling of actinide
compounds, we adopted a data-driven approach. We found negative correlation between the hybridization and atomic volume. Mutual information between these
two features were also investigated. In order to extend our search space with more features and predictability of new compounds, we are currently developing
electronic structure database. Our f-electron database will be potentially aided by machine learning (ML) algorithm to extract complex electronic, magnetic
and structural properties in f -electron system, and thus, will open up new pathways for predictive capabilities and design principles of complex materials.
1 NSEC, IMS at LANL
G1.00115 Evaluating DFT for Transition Metals and Binaries: Developing the V/DM-17 Test
Set1 , ELIZABETH DECOLVENAERE, Univ of California - Santa Barbara, ANN MATTSSON, Sandia National Laboratories We have developed the
V-DM/17 test set to evaluate the experimental accuracy of DFT calculations of transition metals. When simulation and experiment disagree, the disconnect
in length-scales and temperatures makes determining who is right difficult. However, methods to evaluate the experimental accuracy of functionals in the
context of solid-state materials science, especially for transition metals, is lacking. As DFT undergoes a shift from a descriptive to a predictive tool, these issues
of verification are becoming increasingly important. With undertakings like the Materials Project leading the way in high-throughput predictions and discoveries,
the development of a one-size-fits-most approach to verification is critical. Our test set evaluates 26 transition metal elements and 80 transition metal alloys
across three physical observables: lattice constants, elastic coefficients, and formation energy of alloys. Whether or not the formation energy can be reproduced
measures whether the relevant physics are captured in a calculation. This is especially important question in transition metals, where active d-electrons can
thwart commonly used techniques. In testing the V/DM-17 test set, we offer new views into the performance of existing functionals.
1 Sandia National Labs is a multi-mission laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp., for
the U.S. Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.
G1.00116 The benchmarking of density functional theory functionals with quantum Monte
Carlo for an accurate description of thermoelectric materials , AMANDA DUMI, JEFFRY D. MADURA, Duquesne
University A quickly progressing industrial and technological environment has necessitated the ability to create materials with tailored properties. Exploring
new materials computationally has the potential to avoid the high cost of experimental synthesis. Density functional theory (DFT), a mean-field approach,
is a prominent method for calculating accurate properties and energetics of solids. However, the choice of functional introduces uncontrolled approximations
and often neglects dispersion effects. To describe materials with an accuracy necessary for consistent and reliable prediction, all relevant interactions must
be captured. Quantum Monte Carlo (QMC), a statistical approach to solving the Schodinger equation exactly, can be utilized to address these shortcomings
of DFT. In our work, QMC is utilized to benchmark DFT functionals, to obtain the most accurate results of transport properties in periodic solids viable for
thermoelectric application. Here, we present results related to the study of tin selenide with QMC.
G1.00117 Visualizing spatial correlation: structural and electronic orders in iron-based super-
conductors on atomic scale1 , ARTEM MAKSOV, University of Tennessee, Knoxville, MAXIM ZIATDINOV, LI LI, ATHENA SEFAT, PETRO
MAKSYMOVYCH, SERGEI KALININ, Oak Ridge National Laboratory Crystalline matter on the nanoscale level often exhibits strongly inhomogeneous struc-
tural and electronic orders, which have a profound effect on macroscopic properties. This may be caused by subtle interplay between chemical disorder, strain,
magnetic, and structural order parameters. We present a novel approach based on combination of high resolution scanning tunneling microscopy/spectroscopy
(STM/S) and deep data style analysis for automatic separation, extraction, and correlation of structural and electronic behavior which might lead us to uncov-
ering the underlying sources of inhomogeneity in in iron-based family of superconductors (FeSe, BaFe2 As2 ). We identify STS spectral features using physically
robust Bayesian linear unmixing, and show their direct relevance to the fundamental physical properties of the system, including electronic states associated with
individual defects and impurities. We collect structural data from individual unit cells on the crystalline lattice, and calculate both global and local indicators
of spatial correlation with electronic features, demonstrating, for the first time, a direct quantifiable connection between observed structural order parameters
extracted from the STM data and electronic order parameters identified within the STS data.
1 This research was sponsored by the Division of Materials Sciences and Engineering, Office of Science, Basic Energy Sciences, US DOE
G1.00118 Hexagonal Boron Nitride: A Promising Substrate for Graphene with High Heat
Dissipation1 , ZHONGWEI ZHANG, SHIQIAN HU, JIE CHEN, Tongji Univ, BAOWEN LI, Colorado Univ Supported graphene on standard SiO2
substrate exhibits unsatisfactory heat dissipation performance that is far inferior to the ultrahigh thermal conductivity of suspended case. A suitable substrate
for enhancing the thermal transport in supported graphene is highly desirable. By using molecular dynamics simulations, we have studied thermal conductivity of
sing-layer graphene (SLG) supported on bulk hexagonal boron nitride (h-BN) substrate. Notable length dependence and high thermal conductivity are observed
in h-BN supported SLG, suggesting thermal transport properties are close to that in suspended SLG. At room temperature, thermal conductivity of h-BN
supported SLG is as high as 1347.320.5 W/mK, which is about 77% of suspended case and more than twice of SiO2 supported SLG. Furthermore, the h-BN
substrate gives rise to a regular and weak stress distribution in graphene, which results in less suppressed phonon relaxation time and phonon mean free path.
We also find stacking and rotation have significant impacts on structure dynamics and thermal conductivity of h-BN supported graphene. Our study provides
valuable insights towards the design of realistic supported graphene devices with high performance heat dissipation.
1 Acknowledges the supports from the National Natural Science Foundation of China (Grant No. 51506153 and No. 11334007) and the National Youth
1000 Talents Program in China.
G1.00119 Kinetics and atomic mechanisms of rapid semiconductor-to-metal transitions in

monolayer TMDCs1 , ARAVIND KRISHNAMOORTHY, CACS, USC, LINDSAY BASSMAN, CACS, Dept. of Physics & Astronomy, USC, AIICHIRO
NAKANO, RAJIV KALIA, PRIYA VASHISHTA, CACS, Depts. of Physics & Astronomy, Computer Science, and Chemical Engg. & Material Science, USC,
HIROYUKI KUMAZOE, MASAAKI MISAWA, FUYUKI SHIMOJO, Dept. of Physics, Kumamoto University Rapid and controllable transitions between
semiconducting (H) and metallic (T) phases of monolayer transition-metal dichalcogenides are of interest for 2D electronics. However, theoretical studies have
been limited to calculations of thermodynamic stability of H and T phases, while experimental investigations have uncovered only slow thermally-activated
transitions that occur over 103 104 seconds. Here, we demonstrate, through a combination of DFT and non-adiabatic QMD, softening of phonon modes
located at the Brillouin zone boundary, thus exposing a hitherto unknown low barrier pathway for the H-T phase transformation. We compare the fast kinetics
of this new mechanism to previous strategies for improving the H-T phase transition by quantifying phase transition activation barriers in strained, charge- and
donor-doped monolayers using NEB. We discuss implications of this pathway in enabling fast phase transitions through irradiation for use in 2D electronics and
non-volatile memories.
1 This
Energy Sciences, under Award Number DE-SC00014607.
G1.00120 Disorder effects on the charge separation pathway by intermixing of donor and
acceptor molecules1 , KODA SHOHEI, FUJII MIKIYA, KOICHI YAMASHITA, The university of Tokyo, School of Engineering, Department of
Chemical System Engineering, THE UNIVERSITY OF TOKYO, SCHOOL OF ENGIEERING TEAM, CREST, JST TEAM The organic photovoltaics (OPVs)
have recently attracted much interest as alternative energy sources. Though the power convergence efficiencies (PCEs) of OPVs have reached more than 11%,
the PCEs are lower than those of Si solar cells. To improve the PCEs, we need to reveal a fine mechanism of charge separations between the electrons and holes
at the interface of electron donating and accepting materials. The objective of this study is revealing the mechanism of the charge separation in the OPVs by
investigation of a typical pair of donor and acceptor, i.e., P3HT and PCBM, respectively. To this end, we investigated the energy profile from exciton states
to charge separated states in two types of atomistic interface. Namely, we prepared bilayer and intermix interfaces of P3HT and PCBM, which were made by
conducting molecular dynamics simulations with 48 P3HTs and 144 PCBMs. Then, we calculated electronically excited states in those interfaces by applying
semi-empirical quantum calculations and then revealed charge separation pathway reaching 4 nm of electron-hole distance. Finally, we discuss critical effects of
charge delocalization on the charge separation pathway.
1 CREST,JST
G1.00121 Ab-initio modelling of solvent effects in pentacene-derived systems in the context

of singlet fission1 , DAVID H P TURBAN, Univ of Cambridge, NICHOLAS D M HINE, Univ of Warwick Singlet fission (SF) is a multiexciton
generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule
have been shown to exhibit ultrafast SF with high yields. It has become apparent that the excited states and thereby SF is strongly affected by the molecular
environment. This means that modelling approaches that restrict attention to only a few molecules for tractability are severely limited. In order to overcome
this limitation we harness excited-state linear-scaling DFT (as implemented in the ONETEP code), combined with empirical MD to sample configurations of
the environment. Specifically, we use constrained DFT and time-dependent DFT to model the excited electronic states relevant for SF. We investigate how
these states are affected by the explicitly modelled molecular environment and the implications for fission.
1 Engineering and Physical Sciences Research Council, Winton Programme for the Physics of Sustainability
G1.00122 Modeling Photochemical Dynamics in Optically Active Energetic Materials , TAMMIE

NELSON, JOSIAH BJORGAARD, MARGO GREENFIELD, CINDY BOLME, KATIE BROWN, SHAWN MCGRANE, R. JASON SCHARFF, SERGEI TRETIAK,
Los Alamos National Lab Most high explosives (HEs) absorb in the UV range, making it difficult to develop HEs that can be excited with standard lasers.
The conventional optical initiation mechanisms require high laser intensity and occur via indirect thermal or shock processes. A photochemical initiation
mechanism could allow control over the chemistry contributing to decomposition leading to initiation. We combine UV femtosecond transient absorption (TA)
spectroscopy and excited state femtosecond stimulated Raman spectroscopy (FSRS) with Nonadiabatic Excited State Molecular Dynamics (NA-ESMD) to model
the photochemical pathways in nitromethane (NM), a low sensitivity HE known to undergo UV photolysis. We investigate the ultrafast photodecomposition
of NM from the n state excited at 266 nm. The FSRS photoproduct spectrum points to methyl nitrite formation as the dominant photoproduct. A total
photolysis quantum yield of 0.27 and an n state lifetime of 20 fs were predicted from simulations. Predicted time scales reveal that NO2 dissociation occurs
in 814 fs and methyl nitrite formation is much slower at 4529 fs corresponding to the absorption feature in the TA spectrum. The relative time scales are
consistent with isomerization by NO2 dissociation and ONO rebinding.
G1.00123 Quantum Molecular Dynamics Study on Sufidation Process of Molybdenum Oxide ,

CHUNYANG SHENG, AIICHIRO NAKANO, RAJIV KALIA, PRIYA VASHISHTA, University of Southern California Molybdenum disulfide (MoS2 ) monolayer,
a direct bandgap semiconductor, is a promising candidate for future electronics applications due to its unique mechanical and electronic properties, for which
fundamental understanding of growth processes is indispensable. In situ transmission electron microscopy (TEM) study has shown that MoS2 nanocrystals
are formed from a submonolayer molybdenum oxide dispersed on an oxide support by sulfidation in an H2 S/H2 atmosphere. Time-resolved TEM images
revealed that single-layer MoS2 nanocrystals form preferentially and that multi-layer nanocrystals form later in the sulfidation process. Here, we use quantum
molecular dynamics simulation to investigate the sulfidation process of molybdenum oxide monolayer in H2 S/H2 atmosphere. Simulation results identify key
reaction pathways and intermediate products for MoS2 formation. We also quantify the interplay between H2 and those intermediate products. These atomistic
mechanisms not only explain experimental results but also shed light on controlled growth of MoS2 monolayers.
G1.00124 Explosives initiation by compression of gas inclusions. , ANDREI TIUTIAEV, Samara state technical
university This paper presents a study of explosives initiation by impact. The ignition of solid explosives with gas inclusion has been studied at the compression
gas. Adiabatic compression sensitivity test machine is similar to the Bureau of Explosives compression apparatus. During the test, the gas in contact with the
explosive is rapidly compressed using a known drop weight system. Small samples of the test explosive are placed in a piston-cylinder apparatus and a drop
weight is used to initiate rapid compression gas. Drop heights are varied to change the ignition conditions. The instantaneous compression in the chamber is
measured by a pressure transducer. Since the pressure rise in the test chamber is rapid, the compression will be nearly adiabatic and rapid temperature rise will
result. A mathematical model of impact, the gas compression and ignition are also discussed in this paper.
G1.00125 Electron Transfer Mechanism in Proteins at Different Temperatures , AISHA BIN DARWEESH,
SAMINA MASOOD, Department Of Physics Univ of Houston - Clear Lake Electron transfer probability in proteins is calculated as a function of temperature.
The rate of single-step electron transfer reaction is mediated by through-bridge tunneling. The energy of electron is expressed as a function of temperature of
electrons. Tunneling pathways and their interferences in proteins depend on the temperature and help to determine the structure of proteins. Deep tunneling
effects are also discussed. Vibrational quantum effects as well as the inelastic tunneling and hopping of electrons in protein medium is also studied.
G1.00126 Ab initio study of Cu doped KCl1 , ROBERTO NUNEZ-GONZALEZ, Universidad de Sonora. Departamento de
Matematicas, RAUL ACEVES-TORRES, ALVARO POSADA-AMARILLAS, Universidad de Sonora. Departamento de Investigacion en Fisica Experimental
studies have shown that doping alkali halides with copper atoms result in an enhancement of their optical properties. In this work, we calculate the electronic
properties of KCl doped with Cu through the Density Functional Theory (DFT) scheme. The Wien2k was used, which is based on the Full-Potential Augmented
Plane Waves with local orbital method (APW-lo). Structural optimization of the 3x3x3 supercell was performed using the GGA PBE96 approximation to
exchange-correlation. For band gap and electronic properties, calculations were performed using the modified Becke-Johnson potential (mBJ). Band structure,
density of states and optical properties are examined and compared with the properties of pure KCl.
1 R.N.G. acknowledge computational support from ACARUS-UNISON
G1.00127 Achieving Chemical Accuracy in Li-rich Layered Oxide Materials via Quantum
Monte Carlo Method , KAYAHAN SARITAS, ERIC FADEL, Massachusetts Institute of Technology, Department of Materials Science, BORIS
KOZINSKY, Bosch Research and Technology Center in North America, JEFFREY C. GROSSMAN, Massachusetts Institute of Technology, Department of
Materials Science Density Functional Theory (DFT) is the most popular and versatile method for atomic scale modeling and design of new cathode materials
such as Li-rich layered transition metal (TM) oxides . However, all current DFT functionals fail to accurately model the s-to-d or p-to-d orbital charge transfer
energies present in TM atoms. Although DFT can be corrected by empirical parameters, such as Hubbard-U, their transferability on different systems can be
questionable. Quantum Monte Carlo (QMC) is the method that treats electrons explicitly to solve the many-body Schrodinger equation exactly. Especially for
formation energies of solids, QMC is the only method that can achieve near chemical accuracy while being applicable to systems with 100s of electrons. We
discuss our recent application of QMC methods to LiCoO2 and LiNiO2 to understand the bonding mechanisms during charging and discharging. We show that
QMC is able to accurately predict the operating voltages and energies of the localized d-states of transition-metal atoms without any empirical parameters.
We highlight the possible use of QMC in designing Li-rich layer oxide alloys for future generation cathode materials, and to serve as a critical benchmark for
calibrating DFT methods for the accurate materials design.
G1.00128 Colossal magnetoresistance effect in double exchange models with Potts and Ising
variables , CENGIZ SEN, EMILY OCHOA, Lamar Univ, ELBIO DAGOTTO, University of Tennessee, LAMAR/UTK COLLABORATION Two-orbital
model with Jahn-Teller phonons for colossal magnetoresistance is investigated at an electronic density of n = 0.75 where: 1) Mn spins are treated classically
with a 4-state Potts model with up/down/right/left directions, and 2) Ising spins with only up/down directions. These results are compared to those
of earlier studies where a new state was found that had both FM and CE-like characteristics, which made use of classical Heisenberg spins.[1] With
both the 4-state Potts and Ising spins, we see large CMR peaks, similar to that observed in [1]. We conclude that while the existence of this new state
may explain nanoscale phase separation tendencies in CMR manganites, it may not be directly responsible for the large resistivity peak, confirming earlier results.[2]
1. C. S., Shuha Liang, and Elbio Dagotto, Phys. Rev. B 85, 174418, 2012.
2. C. S., Gonzalo Alvarez, and Elbio Dagotto, Phys. Rev. Lett. 105, 097293, 2010.
G1.00129 Study of the Valley Hall effect in hydrogen-doped MoS2 by DFT simulation , GI WAN
JEON, KUE WON LEE, YEOJIN LEE, CHEOL EUI LEE1 , Department of physics, Korea Univ Molybdenum disulfide (MoS2) is one of the most interesting
2D honeycomb structure transition-metal dichalcogenide (TMDC). MoS2 has intrinsic valley physics and show the valley Hall effect induced by circular-polarized
light. In this work, we study hydrogen-doped MoS2 single layer to understand various changes due to hydrogen doping. By controlling the hydrogen position
in MoS2 layer and change hydrogen concentration by increase the super cell size, we investigated the valley Hall conductance, band structure, spin density and
PDOS.
1 corresponding author
G1.00130 The adsorption of CH3 and C6 H6 on corundum-type sesquioxides: The role of van
der Waals interactions , SAMIRA DABAGHMANESH, Department of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerp,
Belgium., BART PARTOENS, Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium., ERIK NEYTS, Department
of Chemistry, University of Antwerp, Universiteitsplein 1, 2610 Antwerp, Belgium. Van der Waals (vdW) interactions play an important role in the adsorption
of atoms and molecules on the surface of solids. This role becomes more significant whenever the interaction between the adsorbate and surface is physisorption.
Thanks to recent developments in density functional theory (DFT), we are now able to employ different vdW methods that helps us to account for the long-range
vdW forces. However, the choice of the most efficient vdW functional for different materials is still an open question. In our study, we examine different vdW
approaches to compute bulk and molecular adsorption properties of M2 O3 oxides (M: Cr, Fe, and Al) as well-known examples of the corundum family. For the
bulk properties, we compare our results for the heat of formation, cohesive energy, lattice parameters and bond distances as obtained using the different vdW
functionals and available experimental data. Next we compute the adsorption energies of the benzene molecule (as an example of physisorption) and CH3 (as
an example of chemisorption) on top of the (0001) M-terminated and MO-terminated surfaces. Calculating the vdW contributions into the adsorption energies,
we find that the vdW functionals play important role not just in the weak adsorptions but even in strong adsorption.
G1.00131 Transport Properties Of Van Der Waals Hybrid Heterostructures.1 , M. PACHECO, P. A.
ORELLANA, Universidad Federico Santa Maria, A. B. FELIX, A. LATGE, Universidade Federal Fluminense Here we study transport properties of van der
Waals heterostructures composed of carbon nanotubes adsorbed on nanoribbons of distinct 2D materials. Calculations of the electronic density of states and
conductance of the hybrid systems are obtained in single band tight-binding approximation in the Green function formalism by adopting realspace renormalization
schemes. We show that an analytical approach may be derived when both systems are formed by the same type of atoms. In the coupled structures the different
electronic paths along the ribbons and finite nanotubes lead to quantum interference effects which are reflected as Fano antiresonances in the conductance.
The electronic and transport properties of these materials are modulated by changing geometrical and structural parameters, such as the nanotube diameter
and the widths and edge type of the ribbons.
1 FONDECYT 1151316-1140571
G1.00132 Extended Antiferromagnetic Models for Ionic-Covalent Bonding in Crystals , CHUN-

FENG HUANG, 12nd Patent Division, Intellectual Property Office, Ministry of Economic Affairs, Taipei, Taiwan 106, R.O.C., I.-H. TSAI, Department of
Mathematics, National Taiwan University, Taipei, Taiwan 106, R. O. C. Successful quasiparticle theory has been developed for the correlation effects related
to antiferromagnetic (AF) phase such as those in the high-temperature superconductors. In addition, it is well-established how to construct the corresponding
two-electron correlated states by considering the half-filled 4-orbital model [1], under which the covalent wavefunction represents the AF state. In this poster,
we constructed quasielectrons for chemical bonding by including the ionic part to generalize the AF-type quasielectrons. The Bloch quasi-electron orbitals can
be obtained after imposing the periodic condition based on crystal symmetry. [1] Phys. Stat. Sol. (b) 242, No. 2, p.p. 317-321 (2005).
G1.00133 Magnetic properties and exchange interactions in transition metal oxides: Bench-
marking the ACBN0 functional , PRIYA GOPAL, Central Michigan University, MI, MARTA GUSMAO, Federal University of Amazonas,
Manaus, Amazonas, Brazil, RABIH ORABI, Central Michigan University, MI, STEFANO CURTAROLO, Duke University, MARCO FORNARI, Central Michigan
University, MI We study the magnetic properties and magnetic exchange interactions in the 3d transition metal (TM= Mn, Co, Fe and Ni) oxides using the
recently developed ACBN0 functional which is a parameter-free extension of traditional DFT+U functional where the Hubbard U is calculated selfconsistently
and depends on the electron density of the system.ACBN0 greatly improves the electronic properties of the TMOs by improving the band-gap in MnO and NiO
and making CoO and FeO insulating which is otherwise described incorrectly within DFT (LDA/GGA) functionals. The magnetic properties (magnetic moments,
magnetic ordering energies, exchange coupling constants (Js)) are all better described by ACBN0 at par with the Hybrid functionals and in closer agreement
with the experimental values. For MnO and NiO, we investigated the magnetic properties at equilibrium and under pressure and found a good agreement with
other advanced functionals. For all the oxides studied here, we did a thorough and e xtensive study by comparing different pseudopotentials and find overall that
ACBN0-LDA is better for describing magnetic properties compared to ACBN0-PBE. We also discuss the application of ACBN0 to two mixed-valent systems
Mn3 O4 and Co3 O4 , where it is possible to evaluate U for different sites.
G1.00134 Coarse-Grained Force Field Development of Novel Bolaamphiphilic Molecules:

VOTCA or Martini?1 , BIJAY SHRESTHA, HYE-YOUNG KIM, Southeastern Louisiana University We have performed a series of atom-
istic molecular dynamics (MD) simulations of novel bolaamphiphilic molecules, VECAR, in water in recent years. At low molar density, the VECAR molecules
aggregate in water to form small-size micelles which have a potential application as a drug-carrier. With the atomistic MD simulation results, many data analyses
were carried out to understand the structure of the self-assemblies and the dynamic process of the aggregation in the atomistic level. However, to be able to
study the interactions of the micelle with other micelles or a lipid bilayer membrane in a biophysical environment, we need to use coarse-grained (CG) molecular
dynamics simulations. We have developed CG force fields of the novel molecule using both VOTCA and Martini methods. The summary of our findings and
the comparisons of using the structure-based method (VOTCA) and free-energy-based method (Martini) will be presented.
1 National Institute Of General Medical Sciences of the National Institutes of Health under Award Number P20GM103424 (Kim). Computational
resources were provided by the Louisiana Optical Network Initiative.
G1.00135 Effect of lattice relaxation on thermal conductivity prediction via molecular dynam-
ics simulations: study on fcc-based structures1 , MIN YOUNG HA, WON BO LEE2 , Seoul Natl Univ This work studies the
computational details of molecular dynamics (MD) thermal conductivity prediction with Green-Kubo method. Little consensus has been made among researchers
about the choice of lattice parameter in MD thermal conductivity calculation, leading to mutually disagreeing reports. Simulations on fcc-based structures with
different lattice parameters were performed to calculate lattice thermal conductivities, heat current autocorrelation functions, and phonon density of states.
The results were compared to experimental reports and ab initio calculations to conclude that lattice volume relaxation in isobaric-isothermal (NpT) ensemble
is crucial for accurate prediction of thermal conductivity. In addition, effect of domain size and interatomic potential cutoff distance was also studied in the
context of lattice relaxation, and it was verified that conventional choice of cutoff distance may result in underestimation of thermal conductivity. After analyzing
the size and cutoff dependence of lattice parameter, a new criterion for cutoff distance was suggested. Simulations were performed with the newly developed
simulation parameters, and showed improved agreement with experimental and ab initio results.
1 This work was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government(MSIP) (NRF-
2015R1A5A1036133).
G1.00136 Cluster-based many-body calculations of flux quantization and superfluid density

, JOHN DEISZ, NOAH MEISNER, California Lutheran University The energy and free energy of a superconductor is periodic as a function of threaded
magnetic flux when the superconductor is constructed with an annular geometry. The curvature of the energy curves with respect to the minima is related to
the superfluid density of the superconductor. We present calculations for the energy curves and superfluid density that are based on self-consistent many-body
perturbation theory applied to both single- and multi-band Hubbard models. We demonstrate how to adapt our scheme when a cluster approximation is used
to limit the computational cost of obtaining the electron self-energy.
G1.00137 Casimir Effect in Highly Dense System , NIVA JAYSWAL, SAMINA MASOOD, University of Houston-Clear Lake
Casimir force is related to the dielectric constant and other properties of a medium. The effects of high density and the corresponding chemical potential
on the Casimir force are studied in detail. Casimir force for extremely dense systems such as super dense stellar cores or the highly dense portions of complex
structures of polymer or proteins is investigated. It is expected that the Casimir force can provide additional information in understanding the interaction between
molecules of complex structures such as proteins or extremely dense stellar cores at very high temperatures. The modified electric permittivity in dense systems
is used to describe the Casimir force correctly.
G1.00138 Thermalization in a closed many-body quantum system1 , KARAMOKO SOUMAHORO, ALISON
VALBUENA, ROMAN SENKOV, La Guardia Comm Coll A new high-performance algorithm was recently proposed for calculating level density in interacting
many-body systems. It was applied to spin- and parity-dependent shell-model nuclear level densities using methods of statistical spectroscopy. Using this algorithm
we analyze the intrinsic thermalization effect in isolated systems of interacting particles. We show examples of the approach and discuss the dependence of the
level density on the interaction parameters.
1 CUNY Research Scholars Program 2016-2017
G1.00139 Semi-Extrapolated Finite Difference Schemes for Partial Differential Equations ,

ANDREW BRANDON, LUCAS WILKINS, BRENDAN DRACHLER, Lycoming College When solving partial differential equations, finite difference (FD)
methods are a popular choice. A variety of factors come into play when choosing a FD method, such as stability and cost of computation. Explicit methods
are inexpensive to use but they have small stability ranges. Implicit methods have large stability ranges, however, they are expensive to use. To reduce the cost
of implicit methods, extrapolation is often applied, yet this results in an explicit scheme that usually has a greatly reduced stability range. In a response to the
small stability ranges of explicit methods, we developed a discretization technique that uniquely combines implicit schemes with extrapolation. The resulting
novel explicit schemes maintain accuracy and, when compared to analogous explicit schemes, exhibit an improved stability range. In our presentation, we will
review the stability ranges of several popular FD schemes. We will then discuss our novel technique and how it can be used to solve the heat and advection
equations. Upon applying our technique to these equations, we will analyze the resulting stability ranges and demonstrate a non-trivial improvement in stability
compared to the ranges of analogous explicit methods.
G1.00140 Electromagnetic field computation at fractal dimensions1 , M ZUBAIR, Y.S. ANG, L.K. ANG, Singapore
University of Technology and Design According to Mandelbrots work on fractals, many objects are in fractional dimensions that the traditional calculus or
differential equations are not sufficient. Thus fractional models solving the relevant differential equations are critical to understand the physical dynamics of such
objects. In this work, we develop computational electromagnetics or Maxwell equations in fractional dimensions. For a given degree of imperfection, impurity,
roughness, anisotropy or inhomogeneity, we consider the complicated object can be formulated into a fractional dimensional continuous object characterized by
an effective fractional dimension D, which can be calculated from a self-developed algorithm. With this non-integer value of D, we develop the computational
methods to design and analyze the EM scattering problems involving rough surfaces or irregularities in an efficient framework. The fractional electromagnetic
based model can be extended to other key differential equations such as Schrodinger or Dirac equations, which will be useful for design of novel 2D materials
stacked up in complicated device configuration for applications in electronics and photonics.
1 This work is supported by Singapore Temasek Laboratories (TL) Seed grant (IGDS S16 02 05 1).
G1.00141 PHYSICS EDUCATION
G1.00142 Why the enrollment in Physics Programs is decreasing , SAMINA MASOOD, University of Houston-
Clear Lake There are several reasons for the decrease in enrollment in Physics programs which includes but not limited to the (1) lack of mathematical skill,
(2) part time education, (3) financial burdens, (4) students liking for teachers is given more importance over the educational standards, (5) lack of team spirit
and political environment of academia. All of these factors are compared with the international education standards to find out the reasons why students from
certain regions and outside US are not only more hardworking but are better prepared to accept challenges of relatively more technical subjects such as Physics
and they are less distracted as well.
G1.00143 Modeling and computational simulation and the potential of virtual and augmented
reality associated to the teaching of nanoscience and nanotechnology , ALLAN RIBEIRO, Instituto Federal de
So Paulo - Birigui/SP, HELEN SANTOS, Instituto Federal de So Paulo - Birigui/SP - Brazil With the advent of new information and communication
technologies (ICTs), the communicative interaction changes the way of being and acting of people, at the same time that changes the way of work activities
related to education. In this range of possibilities provided by the advancement of computational resources include virtual reality (VR) and augmented reality
(AR), are highlighted as new forms of information visualization in computer applications. While the RV allows user interaction with a virtual environment totally
computer generated; in RA the virtual images are inserted in real environment, but both create new opportunities to support teaching and learning in formal
and informal contexts. Such technologies are able to express representations of reality or of the imagination, as systems in nanoscale and low dimensionality,
being imperative to explore, in the most diverse areas of knowledge, the potential offered by ICT and emerging technologies. In this sense, this work presents
computer applications of virtual and augmented reality developed with the use of modeling and simulation in computational approaches to topics related to
nanoscience and nanotechnology, and articulated with innovative pedagogical practices.
G1.00144 Princeton University Materials Academy for underrepresented students1 , DANIEL STEIN-
BERG, SARA RODRIGUEZ MARTINEZ, Princeton Univ, LINDA CODY, Princeton High School, Princeton, New Jersey, United States Summer 2016 gave
underrepresented high school students from Trenton New Jersey the opportunity to learn materials science, sustainability and the physics and chemistry of energy
storage from Princeton University professors. New efforts to place this curriculum online so that teachers across the United States can teach materials science
as a tool to teach real interdisciplinary science and meet the new Next Generation Science Standards (NGSS). The Princeton University Materials Academy
(PUMA) is an education outreach program for underrepresented high school students. It is part of the Princeton Center for Complex Materials (PCCM), a
National Science Foundation (NSF) funded Materials Research Engineering and Science Center (MRSEC). PUMA has been serving the community of Trenton
New Jersey which is only eight miles from the Princeton University campus. We reached over 250 students from 2003-2016 with many students repeating for
multiple years. 100% of our PUMA students have graduated high school and 98% have gone on for college. This is compared with overall Trenton district
graduation rate of 48% and a free and reduced lunch of 83%. We discuss initiatives to share the curriculum online to enhance the reach of PCCM PUMA and
to help teachers use materials science to meet NGSS and give their students opportunities to learn interdisciplinary science.
1 MRSEC, NSF (DMR-1420541)
G1.00145 Communicating Scientific Research to Non-Specialists , MEGAN HOLMAN, None Public outreach
to effectively communicate current scientific advances is an essential component of the scientific process. The challenge in making this information accessible is
forming a clear, accurate, and concise version of the information from a variety of different sources, so that the information is understandable and compelling
to non-specialists in the general public. We are preparing a magazine article about planetary system formation. This article will include background information
about star formation and different theories and observations of planet formation to provide context. We will then discuss the latest research and theories
describing how planetary systems may be forming in different areas of the universe. We demonstrate here the original professional-level scientific work alongside
our public-level explanations and original graphics to demonstrate our editorial process.
G1.00146 Does interactive instruction in introductory physics impact long-term outcomes for
students? , VERNITA GORDON, The University of Texas at Austin Early college classroom experiences contribute greatly to students leaving STEM
majors. Peer instruction is a research-based pedagogy in which students, in small groups in the classroom, discuss concepts and work short problems. A single
study at Harvard found that taking peer-instruction introductory physics also increases persistence in science majors. To what degree, if at all, peer instruction
helps retention and performance for STEM majors at large public institutions (like University of Texas, Austin) is not known. Here I describe the results of a
retrospective pilot study comparing outcomes for students who took different sections of the same calculus-based introductory mechanics course in Fall 2012
and Fall 2014. Compared with traditional lecture sections, peer-instruction sections had a 50% lower drop rate, a 40% / 55% higher rate of enrollment in
the 2nd / 3rd courses in the sequence, and, for the Fall 2012 cohort, a 74% / 165% higher rate of graduating from UT Austin / the UT Austin College of
Natural Sciences by Fall 2015. I will discuss weaknesses of this retrospective pilot study and present plans for an intentionally-designed study to be implemented
beginning Fall 2017.
G1.00147 Computation in Physics: Resources and Support1 , LARRY ENGELHARDT, Francis Marion University,
MARCOS CABALLERO, Michigan State University, NORMAN CHONACKY, Yale University, ROBERT HILBORN, American Association of Physics Teachers,
MARIE LOPEZ DEL PUERTO, University of St. Thomas, KELLY ROOS, Bradley University We will describe exciting new resources and support opportunities
that have been developed by PICUP to help faculty to integrate computation into their physics courses. (PICUP is the Partnership for Integration of
Computation into Undergraduate Physics). These resources include editable curricular materials that can be downloaded from the PICUP Collection of the
ComPADRE Digital Library: www.compadre.org/PICUP. Support opportunities include week-long workshops during the summer and single-day workshops at
national AAPT and APS meetings.
1 This project is funded by the National Science Foundation under DUE IUSE grants 1524128, 1524493, 1524963, 1525062, and 1525525.
G1.00148 Analyzing Neutral Responses to the Maryland Physics Expectation Survey , JARED
SALTZMAN, MATTHEW PRICE, Ithaca College We examine the post neutral responses of students on the Maryland Physics Expectation Survey (MPEX) in
introductory physics courses for physics majors at Ithaca College. Analyzing responses to the MPEX are usually done by looking at the favorable and unfavorable
responses to the survey. We decided to look at neutral responses because of the range of values we received from the survey scores which fell between a range
of 15% and 25%. This range of values was observed in other studies done using the MPEX. Our analysis of the responses to the MPEX was conducted with
different statistical approaches. We analyzed student responses to the MPEX based on each item, or each instructors student responses, or by analyzing what
the items on the survey were addressing.
G1.00149 Patterns of Incorrect Responses on the FCI and Course Success1 , JAMES WELLS, Keck
Science Department of Claremont McKenna, Pitzer, and Scripps Colleges and University of Connecticut, FRIDAH MOKAYA, DIEGO VALENTE, University of
Connecticut The Force Concept Inventory (FCI) is often used to measure the effectiveness of instructional pedagogy in introductory physics courses both at
the algebra- and calculus-based level. Scores on the FCI are correlated with the performance of students in a class, as measured by their final course grade. We
have collected data from several semesters of first-semester introductory mechanics courses at a public 4-year university, taught in large-scale classrooms with
pedagogy including elements of Just-in-Time Teaching pedagogy along with active learning course components. The data collected includes pre- and post-test
FCI scores, midterm exam grades, and final course grades. We examine whether certain patterns of incorrect answers on the FCI post-test are predictive of course
grades, indicating whether certain specific student preconceptions are more detrimental than others to the success of students in an introductory mechanics
course.
1 Funding from UConn - College of Liberal Arts and Sciences (CLAS)
G1.00150 A Study of Physics Facultys Instructional Practices: Implications for Experiential

STEM Faculty Development Model. , MARISSA SOTO, MILIANA SUSKAVCEVIC, REBECCA FORREST, MARGARET CHEUNG,
ANDREW KAPRAL, University of Houston, LAWRENCE KHON, Rice University When teaching physics, many factors determine the final impact the course
will have on a student. Using STEP, a teacher content professional development program, we are studying the incorporation of inquiry-based teaching strategies
in the professional development of university professors through an active engagement program. Through the professors involvement in the program, they gain
experience with inquiry-based instruction that can be put into effect in their own classrooms to possibly create a shift in understanding and success ratesat
physics undergraduate courses. This model consists of faculty peer mentoring, facilitating instruction within a community of practice, and implementation
of undergraduate inquiry-based physics teaching strategies. Here, professors are facilitating the physics lessons to in-service high school teachers while using
inquiry strategies and interactive activities rather than traditional lecture. This project aided the creation of an undergraduate inquiry-based physics course
at the University of Houston. It could lead to a new form of professor professional development workshop that does not only benefit the professor, but also
highschoolteachers not properly trained in the field of physics.
G1.00151 Beyond Lecture and Non-Lecture Classrooms: LA-student interactions in Active

Learning Classrooms , DAYANA GONZALEZ, HAGIT KORNREICH, IDAYKIS RODRIGUEZ, CAMILA MONSLAVE, NORMA PENA-FLORES,
Florida International University Our expanded multi-site study on active learning classrooms supported by Learning Assistants (LAs) aims to understand the
connections between three classroom elements: the activity, student learning, and how LAs support the learning process in the classroom. At FIU, LAs are used
in a variety of active learning settings, from large auditorium settings to studio classroom with movable tables. Our study uses the COPUS observation protocol
as a way to characterize LAs behaviors in these classrooms. With a focus on LA-student interactions, our analysis of how LAs interact with students during a
learning session generated new observational codes for specific new categories of LA roles. Preliminary results show that LAs spend more time interacting with
students in some classes, regardless of the classroom setting, while in other classrooms, LA-student interactions are mostly brief. We discuss how LA-student
interactions contribute to the dynamics and mechanism of the socially shared learning activity.
G1.00152 Relative vs. Absolute Space and Time , FLORENTIN SMARANDACHE, University of New Mexico Einstein
says that there is no absolute space or absolute time. But we argue that we can mathematically consider an absolute space and absolute time, in order to
eliminate all paradoxes and anomalies from Theory of Relativity. Relative Space and Time are referring to Subjective Theory of Relativities, while Absolute
Space and Time are referring to Objective Theory of Relativity. The observers are relative, subjective indeed, but mathematically there can be considered an
Absolute Observer. {There are things which are absolute.}
G1.00153 Andrzej Trautman, Ivor Robinson, and the foundations of gravitational radiation
theory , DONALD SALISBURY, Austin College It is especially pertinent following the momentous detection of gravitational waves by LIGO and the
death of Ivor Robinson in 2016 that we investigate the central role played by the Polish physicist Andrzej Trautman and his dear collaborator Robinson in helping
to establish the foundations of gravitational wave research. Trautman was a student of Leopold Infeld who had famously rejected the reality of gravitational
waves. Yet Trautmans intuition, informed in part by his training as a radio engineer, led him to be the first to correctly pose asymptotic boundary conditions
that described the mass loss of an isolated system through emitted gravitational radiation. His series of papers announcing these results were published in a
then obscure Polish journal. Fortunately, though, Felix Pirani visited Warsaw in 1957 and he was so impressed with Trautman that he arranged for him to visit
his group at Kings College in London. Trautmans lectures in London won him wide admiration, and significantly affected the subsequent work on gravitational
wave solutions of Einsteins equations in the group led by Hermann Bondi. This was also the occasion in which Trautman and Robinson discovered a deep
and abiding mathematical affinity, resulting in the discovery of exact solutions of Einsteins equations that could be interpreted as representing gravitational
radiation. This talk is based in part on an interview with Trautman conducted in Warsaw in June, 2016.
G1.00154 Updates on the African Synchrotron Light Source (AfLS) Project. , TABBETHA DOBBINS,
Rowan University, SEKAZI MTINGWA, TriSEED Consultants, LLC, AHMADOU WAGUE, Universite Cheikh Anta Diop, SIMON CONNELL, University of
Johannesburg, BRIAN MASARA, South African Institute of Physics (Zimbabwean), TSHEPO NTSOANE, Necsa, LAWRENCE NORRIS, National Society of
Black Physicists (NSBP), HERMAN WINICK, SLAC National Accelerator Laboratory, KENNETH EVANS-LUTTERODT, Brookhaven National Laboratory,
TAREK HUSSEIN, Cairo University, FEENE MARESHA, Ethiopian Academy of Sciences, KRYSTLE MCLAUGHLIN, Lehigh University, PHILIP OLADIJO,
Int. U. of Sci. Tech Botswana, ESNA DU PLESSIS, SASOL, ROMAIN MURENZI, Exec. Dir. of TWAS, KENNEDY REED, LLNL, FRANCESCO SETTE,
ESRF, SVERKER WERIN, MAX IV, JONATHAN DORFAN, OIST, MOHAMMAD YOUSEF, Cairo University Africa is the only habitable continent without
a synchrotron light source. A full steering committee was elected at the African Light Source (AfLS) conference on November 16-20, 2015 at the European
Synchrotron Radiation Facility (ESRF) in Grenoble, France. The conference brought together African scientists, policy makers, and stakeholders to discuss a
synchrotron light source in Africa. Firm outcomes of the Conference were a set of resolutions and a roadmap. Additionally, a collaborative proposal to promote
Advanced Light Sources and crystallographic sciences in targeted regions of the world was submitted by the International Union of Pure and Applied Physics
(IUPAP) and the International Union of Crystallography (IUCr) to the International Council for Science (ICSU). www.africanlightsource.org.
G1.00155 METALS AND METALLIC ALLOYS
G1.00156 Segmentation of 9Cr Steel Samples based on Composition and Mechanical Property.
, NARAYANAN KRISHNAMURTHY, SIDDHARTH MADDALI, ORAU NETL Pittsburgh, ROMANOV VYACHESLAV, NETL Pittsburgh, JEFFREY HAWK,
NETL Albany Data mining approaches were used to look at composition-process-property linkage in 9Cr steel. We present results of cluster identification
using 7 principal composition elements and analyze its significance with respect to mechanical tensile properties. Data set comprises 82 compositional variants
of 9Cr steel whose Cr weight fraction ranges 8-13%. The alloys underwent heat treatments (homogenization, normalization, and 1 to 3 tempering cycles) and
were tested for tensile and creep properties at room temperature and elevated temperatures (427/800 oC median/max). In this study, alloys were partitioned
into groups, and their mechanical properties were analyzed for significant differences across groups. Normalized weight fractions were used to delineate groups
of alloys. Partitioning Around Medoids (PAM) clustering was used, with dissimilarities instead of distance metrics. Dataset of 21 chemical components, with
Fe being the majority component, followed by Cr and C. Major contributors of composition to PAM clustering were obtained from PCA scores. Mean ultimate
tensile strength of segmented groups of alloys was analyzed with ANOVA & Tukey HSD tests to identify the final 3 groups based on composition and mechanical
property.
G1.00157 Structural Properties of High Speed Electrodeposited Ni-Co Alloy Film on Tita-
nium. , KAN XIE, Michigan State Univ, MOHAMMAD SAKHAWAT HUSSAIN, Birmingham City Univ, VIRGINIA AYRES, Michigan State Univ A
new and innovative high-speed process for direct electrodeposition of Ni-Co alloy on titanium surfaces without any pretreatment or displacement reaction has
recently been reported [1]. Investigations of the non-columnar growth mechanism(s) that result in high-speed adhesive coating formation are presented. Our
results indicate that deposition of nanocrystalline nickel throughout the entire film growth process plays a critical role. When present, local nanowire formation
is interpreted in terms of super-saturated conditions. Titanium is a metal that finds use in a wide variety of applications as a structural material in aircrafts,
engines, missiles, bicycles and load-bearing bone prostheses. Conventional pretreatment methods to remove a thin tenacious oxide layer and then cap the surface
with a sacrificial layer are dangerous, time-consuming and environmentally unfriendly. Extensions of the new high speed method to additional thin film systems
are considered. [1] Hussain, MS. Direct Ni-Co alloy plating of titanium alloy surfaces by high speed electrodeposition. Trans Inst of Metal Finishing 90 (2012)
15. doi: 10.1179/174591911X13188464808876
G1.00158 Reconstructing transient structural states from laser driven atomic diffusion in a
metallic multilayer , MATTHEW DECAMP, AARON LOETHER, JACQUES SAMAHA, KARL UNRUH, University of Delaware Recent laser
pump, x-ray probe measurements on metallic multilayer systems have demonstrated that it is possible to drive solid state diffusion in metallic systems with as
little as one optical excitation pulse. However, reconstructing the spatially and temporally dependent concentration profile is non-trivial given the complex and
dynamically changing forces that drive the atomic motion in these systems. In this work we present x-ray diffraction simulations to reconstruct the experimentally
measured x-ray diffraction patterns of laser excited metallic multilayers. The resulting numerical fitting procedure retrieves the transient atomic concentration
profile and lattice strain within the laser driven metallic multilayer.
G1.00159 A first-principles study of the avalanche pressure of alpha zirconium , QING PENG, University
of Michigan, WEI JI, JIE LIAN, Rensselaer Polytechnic Institute, FEI GAO, University of Michigan, SHUMING PENG, China Aademy of Engineering Physics,
HANCHEN HUANG, Northeastern University, SUVRANU DE, Rensselaer Polytechnic Institute We investigate the stability of a monovacancy in alpha
zirconium under various strains and pressures by examining the vacancy formation energy through first-principles calculations. There is maximum formation
energy of 2.35 eV under uniaxial strain corresponding to a c/a ratio of 1.75. Under volumetric strain, the formation energy increases as the strain increases. The
formation energy as a function of the volumetric stress or pressure was also examined, with a minimum value of 2.00 eV at zero pressure. Using the equations
of state method, we find that the formation volume of the vacancies decreases as the pressure increases, with a value of 0.6 unit-atom-volume at zero pressure.
The formation enthalpy increases monotonically as the pressure increases. We predict that the avalanche pressure of alpha zirconium is -15 GPa, where vacancy
formation is exothermic, causing avalanche swelling and the failure of the material.
G1.00160 Orbital-free ab initio molecular dynamics study of the dynamics of the free liquid
surface of In.1 , BEATRIZ GONZALEZ DEL RIO, LUIS E. GONZALEZ, DAVID J. GONZALEZ, Universidad de Valladolid We report results of
an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface of In at 550 K. A key ingredient in the OF-AIMD method is the local
pseudopotential describing the ions-valence electrons interaction. We have used the previously developed force-matching method [1] to derive a local ionic
pseudopotential suitable to account for a rapidly varying density system, such as a free liquid surface. We obtain good results for structural properties, such as
the reflectivity. Moreover, we have been able to study ab initio the evolution in some dynamical properties as we move from the central region where the system
behaves like the bulk liquid, to the free liquid surface and compare them to experimental results [2]. [1] B.G. del Rio and L.E. Gonzalez, J. Phys.: Condens.
Matter 26, 465102 (2014) [2] B. Wehinger, M. Krisch, and H. Reichert, New Journal of Physics 13, 023021 (2011)
1 We acknowledge MEC (FIS2014-59279-P) and Universidad de Valladolid.
G1.00161 Ellipsometry Study on Intrinsic Optical Properties of Epitaxial Aluminum , JUNHO CHOI,
FEI CHENG, PING-HSIANG SU, The University of Texas at Austin, SHANGJR GWO, National Tsing-Hua University, XIAOQIN LI, CHIH-KANG SHIH, The
University of Texas at Austin, THE UNIVERSITY OF TEXAS AT AUSTIN COLLABORATION, NATIONAL TSING-HUA UNIVERSITY COLLABORATION
Aluminum has attracted attention as a promising material for plasmonic applications. The interest in aluminum plasmonics is due to the higher plasma frequency
than that of noble metals such as gold or silver, allowing for surface plasmon resonance to appear in the ultraviolet (UV) region. In order to optimize the
performance of Al plasmonic nanostructure, its important to reduce ohmic and scattering losses of surface plasmons by minimizing the structural imperfections.
Here, we incorporated spectroscopic ellipsometry (SE) to report the intrinsic optical properties of epitaxial Al thin film on Si developed to minimize such losses.
Accurate dielectric function of single-crystalline Al has been missing because of the limitation of optical method for chemically synthesized, single- crystalline Al
nanoparticles. In this work, our epitaxial Al film allowed us to measure the intrinsic dielectric constants of it by SE and such information would be significantly
useful for theoretical and experimental study of single-crystal aluminum plasmonic applications.
G1.00162 Theoretical prediction of the electronic transport properties of the Al-Cu alloys
based on the first-principle calculation and Boltzmann transport equation1 , GARAM CHOI, WON BO LEE,
Seoul Natl Univ Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying
the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu
alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from
moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the
Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical
properties from the theoretical prediction.
1 Theoretical and computational soft matters laboratory
G1.00163 Floquet spectrum and driven conductance in Dirac materials: Effects of Landau-
Zener-Stuckelberg-Majorana interferometry , YAROSLAV RODIONOV, KLIMENT KUGEL, Institute for theoretical and applied
electrodynamics, FRANCO NORI, Center for Emergent Matter Science, RIKEN Using the Landau-Zener-Stckelberg-Majorana-type (LZSM) semiclassical
approach, we study both graphene and a thin film of a Weyl semimetal subjected to a strong ac electromagnetic field. The spectrum of quasienergies in the
Weyl semimetal turns out to be similar to that of a graphene sheet. It has been predicted qualitatively that the transport properties of strongly irradiated
graphene oscillate as a function of the radiation intensity [S. V. Syzranov et al., Phys. Rev. B 88, 241112 (2013)]. Here we obtain rigorous quantitative results
for a driven linear conductance of graphene and a thin film of a Weyl semimetal. The exact quantitative structure of oscillations exhibits two contributions. The
first one is a manifestation of the Ramsauer-Townsend effect, while the second contribution is a consequence of the LZSM interference defining the spectrum
of quasienergies.
G1.00164 QUANTUM INFORMATION, CONCEPTS AND COMPUTATION
G1.00165 Development of a Quantum Optical Setup for Single Photon Experiments1 , JASON
TURNER, SEYFOLLAH MALEKI, Union Coll, ANDREW LAUGHARN, None Following the work of E. Galvez (Colgate University), we constructed a
quantum optical setup to control and detect single photons generated via Type-I spontaneous parametric down conversion using a barium-borate crystal. The
photons were detected in coincidence using a Field Programmable Gate Array. The data acquisition and user interfaces to manipulate the photon counts were
programmed in LabVIEW. We aligned a beam-splitter into our optical setup to measure the degree of second-order coherence of the Ga-N laser, a quantity
used to investigate the existence of the photon. We aligned a Mach-Zhender interferometer into our optical setup to measure single photon interference and to
perform the quantum eraser experiment.
1 Union College of Physics and Astronomy, NY NASA Space Grant Program
G1.00166 Spectral hole burning and its application in microwave photonics1 , S. PUTZ, present address:
Department of Physics, Princeton University, A. ANGERER, D. KRIMER, R. GLATTAUER, TU Wien, W.J. MUNRO, NTT Basic Research Laboratories, S.
ROTTER, J. SCHMIEDMAYER, J. MAJER, TU Wien In microwave photonics, electron spin ensembles are candidates for use as quantum memories with
potentially long storage times. Here, we demonstrate the creation of long-lived collective dark states by spectral hole burning in the microwave regime. The
coherence time in our hybrid quantum system (nitrogenvacancy centres strongly coupled to a superconducting microwave cavity) becomes longer than both the
ensembles free-induction decay and the bare cavity dissipation rate. The hybrid quantum system thus performs better than its individual subcomponents. We
demonstrate the creation of multiple pairs of dark states, which opens the way for long-lived quantum multimode memories and solid-state microwave frequency
combs.
1 Supported by Austrian Science Fund (FWF) Project W1243, Project No. F49-P1 and TU Wien Top-/Anschubfinanzierung.
G1.00167 A SiGe Quadrature Pulse Modulator for Superconducting Qubit State Manipulation
, RANDY KWENDE, JOSEPH BARDIN, Univ of Mass - Amherst Manipulation of the quantum states of microwave superconducting qubits typically requires
the generation of coherent modulated microwave pulses. While many off-the-shelf instruments are capable of generating such pulses, a more integrated approach
is likely required if fault-tolerant quantum computing architectures are to be implemented. In this work, we present progress towards a pulse generator specifically
designed to drive superconducing qubits. The device is implemented in a commercial silicon process and has been designed with energy-efficiency and scalability
in mind. Pulse generation is carried out using a unique approach in which modulation is applied directly to the in-phase and quadrature components of a
carrier signal in the 1-10 GHz frequency range through a unique digital-analog conversion process designed specifically for this application. The prototype
pulse generator can be digitally programmed and supports sequencing of pulses with independent amplitude and phase waveforms. These amplitude and phase
waveforms can be digitally programmed through a serial programming interface. Detailed performance of the pulse generator at room temperature and 4 K will
be presented.
G1.00168 Quantum simulation using superconducting qubits coupled to a 1D transmission
line , DANIEL CAMPBELL, PHILIP KRANTZ, FEI YAN, MORITZ BUSINGER, TERRY ORLANDO, SIMON GUSTAVSSON, Massachusetts Institute of
Technology, WILLIAM OLIVER, Massachusetts Institute of Technology and MIT Lincoln Laboratory We consider a system of superconducting qubits spaced
along a 1D transmission line in the regime of strong qubit-photon coupling. To each qubit we route wires for both frequency bias and dynamical control. Due
to the strong, 1D interaction between qubits and photons, the Hilbert space relevant to system dynamics expands exponentially in both the qubit and photon
number. This system enables the exploration of quantum models, including correlated decay processes such as super- and sub-radiance, and quantum scattering.
G1.00169 A Relativistic Symmetrical Interpretation of Quantum Mechanics , MICHAEL B. HEANEY,

Huladyne Research This poster describes a relativistic symmetrical interpretation (RSI) which postulates: quantum mechanics is intrinsically time-symmetric,
with no arrow of time; the fundamental objects of quantum mechanics are transitions; a transition is fully described by a complex transition amplitude density
with specified initial and final boundary conditions, and; transition amplitude densities never collapse. This RSI is compared to the Copenhagen Interpretation
(CI) for the analysis of Einsteins bubble experiment using both the Dirac and Klein-Gordon equations. The RSI has no zitterbewegung in the particles rest
frame, resolves some inconsistencies of the CI, and gives intuitive explanations of some previously mysterious quantum effects.
G1.00170 Coherence is not Catalytic , SALIL BEDKIHAL, JOAN VACCARO, Centre for quantum dynamics, Griffith University,
Brisbane, Australia, S. M BARNETT, School of Physics and Astronomy, University of Glasgow, United Kingdom Aberg has claimed in a recent Letter,
Phys. Rev. Lett. 113, 150402 (2014), that the coherence of a reservoir can be used repeatedly to perform coherent operations without ever diminishing in
power to do so. The claim has particular relevance for quantum thermodynamics because, as shown in Phys. Rev. Lett. 113, 150402 (2014), latent energy
that is locked by coherence may be extractable without incurring any additional cost. We show here ( arXiv:1603.00003 [quant-ph]) , however, that repeated
use of the reservoir gives an overall coherent operation of diminished accuracy and is necessarily accompanied by an increased thermodynamic cost.
G1.00171 Heat engine by exorcism of Maxwell Demon using spin angular momentum reservoir
, SALIL BEDKIHAL, JACKSON WRIGHT, JOAN VACCARO, Centre for quantum dynamics, Griffith University, Brisbane, Australia, TIM GOULD, Queensland
Micro- and Nanotechnology Centre,Grith University Landauers erasure principle is a hallmark in thermodynamics and information theory. According to
this principle, erasing one bit of information incurs a minimum energy cost. Recently, Vaccaro and Barnett (VB) have explored the role of multiple conserved
quantities in memory erasure. They further illustrated that for the energy degenerate spin reservoirs, the cost of erasure can be solely in terms of spin angular
momentum and no energy. Motivated by the VB erasure, in this work we propose a novel optical heat engine that operates under a single thermal reservoir
and a spin angular momentum reservoir. The novel heat engine exploits ultrafast processes of phonon absorption to convert thermal phonon energy to coherent
light. The entropy generated in this process then corresponds to a mixture of spin up and spin down populations of energy degenerate electronic ground states
which acts as demons memory. This information is then erased using a polarised spin reservoir that acts as an entropy sink. The proposed heat engines goes
beyond the traditional Carnot engine.
G1.00172 Dispersive coupling between a surface-acoustic-wave resonator and a superconduct-

ing qubit. , ATSUSHI NOGUCHI, REKISHU YAMAZAKI, Research Center for Advanced Science and Technology, University of Tokyo, JST, PRESTO,
YUTAKA TABUCHI, KOJI USAMI, Research Center for Advanced Science and Technology, University of Tokyo, YASUNOBU NAKAMURA, Research Center for
Advanced Science and Technology, The University of Tokyo, Center for Emergent Matter Science, RIKEN Hybrid quantum systems involving superconducting
qubits are widely investigated in quantum information science. Surface-acoustic-wave (SAW) devices can be another low-loss physical system and a candidate
for the component. The strain caused by a SAW can couple to varieties of physical systems, such as microwaves, optical electromagnetic fields and NV centers
through piezo and other elastic effects. Here we propose a dispersively-coupled quantum system consisting of a high-Q SAW resonator (resonant frequency:
300 MHz) and a superconducting transmon qubit (3.5 GHz) on a quartz substrate. The qubit is also coupled to a microwave coplanar waveguide resonator (5.5
GHz) for the measurement. The coupling strength between the SAW resonator and the qubit is expected to be around 10 kHz, which is larger than the decay
rate of the SAW resonator, about 300 Hz, already achieved in our experiment at a dilution-fridge temperature.
G1.00173 Probing the permittivity from two-level system defects which are manipulated in
population and swept in energy using a superconducting resonator , SAMARESH GUCHHAIT, YANIV ROSEN,
Laboratory for Physical Sciences, College Park, Maryland 20740, USA, ALEX BURIN, Department of Chemistry, Tulane University, New Orleans, Louisiana
70118, USA, KEVIN OSBORN, Laboratory for Physical Sciences, College Park, Maryland 20740, USA Two-level systems (TLSs) in a dielectric have a
deleterious effect on the coherent states of superconducting resonators and qubits. By application of a microwave field outside the bandwidth of a microwave
cavity mode we can invert these TLSs with the simultaneous application of time-dependent electric field bias. This latter field also changes the TLS energies,
towards or away from resonance with the resonator before they decay. This changes the permittivity of the dielectric. By controlling the bias rate, we can
manipulate the number of excited TLSs and their energy distribution. This changes the cavity resonance frequency by few MHz and also the loss tangent of
the mode resonance. Numerical modelling explains the experimental data.
G1.00174 Quantum entropy source on an InP photonic integrated circuit for random number
generation , CARLOS ABELLAN, WALDIMAR AMAYA, ICFO-The Institute of Photonic Sciences, DAVID DOMENECH, VLC Photonics, PASCUAL
MUOZ, JOSE CAPMANY, Universitat Politcnica de Valencia, STEFANO LONGHI, Dipartimento di Fisica and Istituto di Fotonica e Nanotecnologie del CNR,
MORGAN MITCHELL, VALERIO PRUNERI, ICFO-The Institute of Photonic Sciences Random number generators are essential to ensuring performance in
information technologies, including cryptography, stochastic simulations, and massive data processing. In this talk, we will describe a quantum entropy source
for random number generation on an indium phosphide photonic integrated circuit. The proposed chip integrates all the optical elements, including lasers and
detectors, and is based on a novel phase-diffusion configuration that uses two-laser interference and heterodyne detection. The resulting device offers high-speed
operation and reduced form factor. In addition, its compatibility with complementary metal-oxide semiconductor technology opens the path to its integration
in computation and communication electronic devices.
G1.00175 Multiparameter estimation with single photons , SUSHOVIT ADHIKARI, CHENGLONG YOU, MAR-
GARITE LABORDE, JONATHAN DOWLING, Department of Physics and Astronomy, Louisiana State University, JONATHAN OLSON, Department of
Chemistry and Chemical Biology, Harvard University It was suggested in [Phys. Rev. Lett. 111, 070403] that optical networks with relatively simple prepara-
tion and measurement devices single photon Fock states and on-off detectors can show significant improvements over classical strategies for multiparameter
estimation when the number of modes in the network is small. This was further developed in [arXiv:1610.07128] for the case of single parameter estimation, and
shown to be sub-shotnoise only for n<7. In this paper, we show that this simple strategy can give asymptotically post-classical sensitivity for multiparameter
estimation even when the number of modes is large. Additionally, we consider the effects of several other measurement techniques that can increase the
efficiency of this device.
G1.00176 A fundamental limit in the capability of Gaussian systems in quantum metrology1
, ANIMESH DATTA, DOMINIC BRANFORD, CHRISTOS GAGATSOS, University of Warwick For a fixed average energy, the simultaneous estimation of
multiple phases provides a better total precision than estimating them individually. We show that for a multimode passive interferometer with a phase in each
mode and Gaussian inputs, this improvement is no more than a factor of 2. This suggests a fundamental limitation in the performance of Gaussian states. While
such limitations are well known in quantum computation and communication, ours is the first such instance in the field of quantum metrology. While our proof
of this limitation assumes equal squeezing magnitudes and an orthogonal transformation, that this factor-of-two is indeed a fundamental property of Gaussian
states is supported by numerics on completely general systems. Since this limitation does not exist for a single-phase estimation problem, our work shows the
richness of quantum-limited multiparameter estimation. The strength of our work lies in its generality. It considers an arbitrary number of parameters, and
applies to quantum-limited imaging and possibly future gravitational wave detection. It also makes no assumption of stationarity in time, a common feature in
waveform estimation. It can thus be applied to emerging areas such as pulsed optomechanics.
1 EPSRC, UK National Quantum Technology Programme
G1.00177 Quantum parameter estimation and coherent control with a time-dependent

Hamiltonian1 , ANDREW JORDAN, SHENGSHI PANG, University of Rochester We present our theoretical results on quantum metrology of
a general parameter when the Hamiltonian is time-dependent. We obtain the optimal solution to the quantum Fisher information, and show that coherent
control can give an advantage in maximizing it. We derive the optimal Hamiltonian control required, and with a minimal example of a spin-1/2 particle in
a rotating magnetic field, we find that the fundamental limit of T 2 time scaling for the quantum Fisher information of time-independent Hamiltonian can be
exceeded when the Hamiltonian is time-dependent, which reaches T 4 time scaling in estimating the rotation frequency of the field. This may be understood
intuitively as the acquired quantum phase accelerating in time. Reference: arXiv:1606.02166
1 ARO Grant Nos. W911NF-15-1-0496, W911NF-13-1-0402 and NSF grant No. DMR- 1506081
G1.00178 Sensitivity, quantum limits, and quantum enhancement of noise spectroscopies ,

MORGAN MITCHELL, ICFO - The Institute of Photonic Sciences, VITO GIOVANNI LUCIVERO, Department of Physics, Princeton University, ALEKSANDRA
DIMIC, Faculty of Physics, University of Belgrade, JIA KONG, RICARDO JIMENEZ-MARTINEZ, ICFO - The Institute of Photonic Sciences We study
the fundamental limits of noise spectroscopy using estimation theory, Faraday rotation probing of an atomic spin system, and squeezed light. We find a
simple and general expression for the Fisher information, which quantifies the sensitivity to spectral parameters such as resonance frequency and linewidth.
For optically-detected spin noise spectroscopy, we find that shot noise imposes local standard quantum limits for any given probe power and atom number,
and also global standard quantum limits when probe power and atom number are taken as free parameters. We confirm these estimation theory results
using non-destructive Faraday rotation probing of hot Rb vapor, observing the predicted optima and finding good quantitative agreement with a first-principles
calculation of the spin noise spectra. Finally, we show sensitivity beyond the atom- and photon-number-optimized global standard quantum limit using squeezed
light.
G1.00179 Studying the intermediate regime between flux qubit and fluxonium , TIKAI CHANG, Quan-
tum Nanoelectronics Laboratory, Bar Ilan University, GIANLUIGI CATELANI, Forschungszentrum Jlich, Peter Grnberg Institut (PGI-2), 52425 Jlich, Germany,
MICHAEL STERN, Quantum Nanoelectronics Laboratory, Bar Ilan University, QUANTUM NANOELECTRONICS LABORATORY COLLABORATION, GIAN-
LUIGI CATELANI COLLABORATION A flux qubit is a micron-size superconducting loop intersected by several Josephson junctions. When the number of
junctions over the loop is small (3 - 4), the system has a rather limited coherence time but exhibits large quantum current fluctuations, a property that opens
perspectives for coupling microscopic magnetic systems. When the number of junctions over the loop is increased to a large number (typ. 50), the qubit -
known in this configuration as fluxonium - can become immune to both charge and quasiparticle noise, and exhibit long coherence times. However, its quantum
current fluctuations are typically much smaller. There is therefore a trade-off to be found. In this work, we develop a numerical method using photonic basis
representation which makes possible quantitative predictions and fast parameter space scanning for flux qubits with more than four junctions. This enables us
to study the full Hamiltonian of the system including kinetic inductance and geometric capacitance terms. We show that both typically reduce the gap of the
qubit by over 1GHz. Finally, we study the intermediate regime between the flux qubit and the fluxonium namely the sensitivity to charge and quasiparticle noise
as the number of junctions increases.
G1.00180 New Circuit QED system based on Triple-leg Stripline Resonator.1 , DONGMIN KIM, KYUNG-
SUN MOON, Yonsei Univ Conventional circuit QED system consists of a qubit located inside a linear stripline resonator, which has successfully demonstrated
a strong coupling between a single photon and a qubit. Here we present a new circuit QED system, where the qubit is coupled to triple-leg stripline resonator
(TSR). We have shown that TSR supports two-fold degenerate photon modes among others. By coupling them to a single qubit, we have obtained the dressed
states of a coupled system of a single qubit and two-fold degenerate photon modes. By locating two qubits at two legs of TSR, we have studied a potential
two-bit gate operation (e.g., CNOT gate) of the system. We will discuss the main advantage of utilizing two-fold degenerate photon modes
1 Thiswork is partially supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry
of Education, Science and Technology (NRF-2016R1D1A1B01013756)
G1.00181 Ferromagnetic Josephson junctions with niobium nitride1 , TARO YAMASHITA, KAZUMASA
MAKISE, AKIRA KAWAKAMI, HIROTAKA TERAI, NICT - Kobe Recently, novel physics and device applications in hybrid structures of superconductor
(SC) and ferromagnet (FM), e.g., spin injection into SC, long-range Josephson effect, cryogenic memory, have been studied actively. Among various interesting
phenomena in SC/FM structures, a state ( junction) emerged in ferromagnetic Josephson junctions (SC/FM/SC) is attractive as a superconducting phase
shifter for superconducting devices. In the present work, we developed the ferromagnetic Josephson junction in order to realize a quiet superconducting flux
qubit with a junction. Contrary to conventional flux qubits, the qubit with a junction can be operated without an external magnetic field which is a noise
source, and thus good coherence characteristics is expected. As a superconducting material, we adopted niobium nitride (NbN) with high superconducting
critical temperature of 16 K, which can be grown epitaxially on a magnesium oxide substrate. Regarding the ferromagnetic material we used copper nickel
(CuNi), and fabricated the NbN/CuNi/NbN junctions and then evaluated the dependences of the Josephson critical current on the temperature, thickness and
so on.
1 This research was supported by JST, PRESTO.
G1.00182 Characterization of coplanar waveguide resonators made of nitride superconductors1
, HIROTAKA TERAI, National Institute of Information and Communications Technology, TOKYO UNIVERSITY COLLABORATION Superconducting
coplanar waveguide (CPW) resonator is a key component of superconducting electromagnetic field detectors and superconducting qubits based on circuit
quantum electrodynamics (QED), where a high quality factor is desirable for applications. We have previously reported superconducting transmon qubits based
on fullyepitaxial NbN/AlN/NbN tunnel junctions grown on a MgO substrate. However, the internal quality factor of the superconducting CPW resonator
made of a (100) NbN film were at most several thousands, suggesting the existence of a loss mechanism coming from the MgO substrate or the interfacial
two-level-systems (TLS). To clarify the origin of the loss mechanisms in superconducting CPW resonators, we systematically investigated the dependences on
substrate materials, deposition conditions of nitride superconductors, and surface treatment conditions prior to the deposition. CPW resonators made of NbN or
TiN deposited on a hydrogenterminated silicon substrate without any surface treatment showed a high internal quality factor above one million at the microwave
power of a single photon level. Our results support that loss in superconducting resonators is dominated by TLS at the interface between the superconductor
and the substrate.
1 This research was partly supported by JST, ERATO.
G1.00183 Implementation of all-microwave entanglement schemes in 3D transmon two qubit

system , YONUK CHONG, Korea Research Institute of Standards and Science, University of Science and Technology, TAEWAN NOH, Korea Research
Institute of Standards and Science, GWANYEOL PARK, Korea Research Institute of Standards and Science, Korea University Sejong Campus, GAHYUN CHOI,
Korea Research Institute of Standards and Science, Ulsan National Institute of Science and Technology, JIMAN CHOI, Korea Research Institute of Standards
and Science, University of Science and Technology, WOON SONG, Korea Research Institute of Standards and Science, SOON GUL LEE, Korea University
Sejong Campus, GIBOG PARK, Ulsan National Institute of Science and Technology We implemented all-microwave two qubit entanglement scheme via
Stark shift-induced controlled phase gate, as suggested by J. Chow et al., [1]. Our system consists of two superconducting transmon qubits, one of which is a
tunable-frequency qubit and the other is a fixed-frequency qubit, embedded in a three dimensional copper cavity. As we align higher quantum states outside
the computational states, i.e., |12>and |03>, we could achieve controlled phase gate by applying a microwave tone which induces the Stark shift. The gate
time can be controlled depending on how close we align the levels. We will present our results on the estimation of the fidelity of generated Bell states with
tomographic reconstruction of the two-qubit states as a function of the gate time. [1] J. Chow et al., New J. Phys. 15, 115012 (2013).
G1.00184 Input-Output Theory for Two Qubits in a 1D Waveguide: Photon Correlations , X.

ZHANG, HAROLD BARANGER, Duke Univ We study the input power dependence of the photon-photon correlations, g2 (t), in waveguide QED. Input-output
theory is used (in the Markovian approximation) in order to go beyond wavefunction methods that are typically limited to a few photons. The system consists
of two qubits (2LS) strongly coupled to propagating photons in a one-dimensional waveguide. The input is a coherent state of light with no correlations. After
interacting with two qubits, transmitted and reflected photons show bunching and antibunching. We quantify the power by the mean number of photons per
spontaneous decay time, n. As a function of n, g2 (t = 0) starts at 1, peaks for n < 1, and then returns to 1 at large power. Oscillations in g2 (t) grow as n
increases, as the input drives Rabi oscillations from which input photons then scatter. Surprisingly, when the two qubits are colocated, the reflected photons
are always antibunched, even under classical driving.
G1.00185 Effective medium theory for the design of superconducting nanowire single-photon
detectors1 , GREGORY LAFYATIS, DANIEL GAUTHIER, Department of Physics, Ohio State University Superconducting nanowire detectors are an
important resource in quantum information science because of their high detection efficiency, low dark count rates, and high saturated detection rates. To obtain
high efficiency, an optical cavity is placed around the nanowire to increase the absorption. Recent designs show that high efficiencies can also be obtained by
placing the nanowire on top of a half cavity, consisting of a dielectric spacer and a metallic mirror or directly on top of a dielectric stack of alternating high
and low refractive index layers. Optimizing the design of these structure often requires numerical simulations of the optical structure, which can be quite time
consuming especially for TM-polarized light. Here, we use an effective medium model which is appropriate for thin nanowires typically used in these detectors.
Such an approach can greatly facilitate optimizing the design of detector optical structures. We compare the results of the effective medium model to other
effective approaches and numerical simulations of the full problem.
1 ONR MURI program on Wavelength-Agile Quantum Key Distribution in a Marine Environment, Grant N00014-13-1-0627
G1.00186 Non-Markovian Dynamics of a Qubit Due to Photon Scattering in a Waveguide1 ,

YAO-LUNG L. FANG, Duke Univ, FRANCESCO CICCARELLO, NEST, Pisa and Universit degli Studi di Palermo, Italy, HAROLD U. BARANGER, Duke Univ
We study the dynamics of a few photons in a 1D waveguide scattered off a qubit. We present a simple and elegant approach leading to exact solutions of
the space-time evolution. A mirror terminating the waveguide drastically changes the behavior of the system by creating a feedback loop. We show that in this
case the two-excitation wavefunction is described by a delayed partial differential equation, thereby extending the well-known result in the one-excitation sector.
We contrast the results with and without the mirror, and address the non-Markovian properties induced by the feedback loop.
1 Work supported by U.S. NSF Grant No. PHY-14-04125 and the Fulbright Research Scholar Program.
G1.00187 Electrical and mechanical tuning of a silicon vacancy defect in SiC for quantum
information technology1 , ONEY O. SOYKAL, THOMAS L. REINECKE, Naval Research Laboratory We develop coherent control via Stark
effect over the optical transition energies of silicon monovacancy deep center in hexagonal silicon carbide. We show that this defects unique asymmetry properties
of its piezoelectric tensor and Kramers degenerate high-spin ground/excited state configurations can be used to create new possibilities in quantum information
technology ranging from photonic networks to quantum key distribution. We also give examples of its qubit implementations via precise electric field control.
1 This work was supported in part by ONR and by the Office of Secretary of Defense, Quantum Science and Engineering Program.
G1.00188 Topological entanglement negativity in Chern-Simons theories , XUEDA WEN, UIUC, PO-YAO
CHANG, Center for Materials Theory, Rutgers University, SHINSEI RYU, UIUC We study the topological entanglement negativity between two spatial regions
in (2+1)-dimensional Chern-Simons gauge theories by using the replica trick and the surgery method. For a bipartitioned or tripartitioned spatial manifold, we
show how the topological entanglement negativity depends on the presence of quasiparticles and the choice of ground states. In particular, for two adjacent
non-contractible regions on a tripartitioned torus, the entanglement negativity provides a simple way to distinguish Abelian and non-Abelian theories. Our
method applies to a Chern-Simons gauge theory defined on an arbitrary oriented (2+1)-dimensional spacetime manifold.
G1.00189 Relative entropy of conformal interfaces, boundary states, and the applications to
Chern-Simons theories , XUEDA WEN, UIUC, TOKIRO NUMASAWA, Yukawa Institute for Theoretical Physics, Kyoto University and KITP,
TOMONORI UGAJIN, KITP, SHINSEI RYU, UIUC Relative entropy is a measure to distinguish two quantum states. In this work, we study the relative
entropy for a 1+1 dimensional CFT with different conformal interfaces/defects and conformal boundary conditions. By using relative entropy, we can extract the
universal data of conformal interfaces/defects and conformal boundary states. In addition, we apply our methods to 2+1 dimensional Chern-Simons theories.
It is found that the results are sensitive to whether the theory is Abelian or non-Abelian, and can be used to detect topological data without UV divergence.
G1.00190 Universal Quantum Emulator , IMAN MARVIAN, SETH LLOYD, MIT We propose a quantum algorithm that
emulates the action of an unknown unitary transformation (or its inverse) on a given input state, using multiple copies of some unknown sample input states of
the unitary and their corresponding output states. The algorithm does not assume any prior information about the unitary to be emulated, or the sample input
states. To emulate the action of the unknown unitary, the new input state is coupled to the given sample input-output pairs in a coherent fashion. Remarkably,
the runtime of the algorithm is logarithmic in D, the dimension of the Hilbert space, and increases polynomially with d, the dimension of the subspace spanned
by the sample input states. Furthermore, the sample complexity of the algorithm, i.e. the total number of copies of the sample input-output pairs needed to
run the algorithm, is independent of D, and polynomial in d. In contrast, the runtime and the sample complexity of incoherent methods, i.e. methods that
use tomography, are both linear in D. The algorithm is blind, in the sense that at the end it does not learn anything about the given samples, or the emulated
unitary. This algorithm can be used as a subroutine in other algorithms, such as quantum phase estimation.
G1.00191 Entanglement manipulation via quantum walks in linear chain registers , DMITRY
SOLENOV, Saint Louis University, St. Louis, MO 63103, THOMAS CAVIN, Missouri University of Science and Technology, Rolla, MO 65409, WASHMA
ANWAR, Saint Louis University, St. Louis, MO 63103 It has been theoretically argued that continuous time quantum walks are effective in performing
entangling gates in systems of two and three qubits coupled via higher energy auxiliary states. We investigate how quantum walks can perform entangling
quantum gates in a scalable linear chain register. We focus on systems that have two sufficiently coherent auxiliary states available for pulse control, such as
self-assembled quantum dots, diamond defect states, and transmon superconducting qubits. We show that states and Rabi frequencies in linear chain registers
of such architectures can be mapped onto multidimensional hypercube graphs with the degree of asymmetry dictated by the structure of physical interactions
between qubits. We analytically and numerically demonstrate that quantum walks traversing these graphs can accumulate sufficient phase and return back to
boolean domain, thus manipulating entanglement.
G1.00192 Entanglement Elimination Before Particle Detections of the Entangled Particles-2

, DOUGLAS SNYDER, None An experiment has been proposed that should demonstrate entanglement elimination before photon detections are made in
the case where the idler photon provides which way information to the paired signal photon and the idler photon is destroyed at the fixed ultrablack micropost
located at the crossroads of the two possible idler photon paths before the signal photon reaches its detection screen. The expected result is interference in
the signal photon intensity distribution without any correlation between detection events for the paired signal and idler photons. The fixed micropost does
not allow for any record of a momentum transfer between the idler photon and the fixed micropost when the idler photon impacts the fixed micropost. If
unexpectedly, a which way pattern in the signal photon intensity distribution is obtained instead of interference, then we would have a case where a signal
photon is still affected by the paired idler photon even though the idler photon has already been destroyed and the entanglement eliminated. Given the break
in logic underlying the second possibility (where the destroyed idler photon still provides which-way information to the paired signal photon), the latter result
(which-way intensity distribution for the signal photons) is more unlikely than an interference intensity distribution for the signal photons. This experimental
scenario can be contrasted with another where the idler photon is detected along a specific path rather than destroyed. In the latter scenario, the entanglement
is maintained and the idler photon supplies which-way information to the paired signal photon. The result is a which-way intensity distribution for the signal
photons.
G1.00193 Surpassing the shot-noise limit by homodyne-mediated feedback.1 , GUOFENG ZHANG, HANJIE
ZHU, BeiHang University Entangled systems with large quantum Fisher information (QFI) can be used to outperform the standard quantum limit of the
separable systems in quantum metrology. However, the interaction between the system and the environments inevitably leads to decoherence and decrease of
the QFI, and it is not clear whether the entanglement systems can be a better resource than separable systems in the realistic physical condition. In this work,
we study the steady QFI of two driven and collectively damped qubits with homodyne-mediated feedback. We show that the steady QFI can be significantly
enhanced both in the cases of symmetric feedback and nonsymmetric feedback, and the shot-noise limit of separable states can be surpassed in both cases. The
QFI can even achieve the Heisenberg limit for appropriate feedback parameters and initial conditions in the case of symmetric feedback. We also show that an
initial-condition-independent steady QFI can be obtained by using nonsymmetric feedback.
1 National Natural Science Foundation of China (NSFC) (11174024, 11574022)
G1.00194 Solving the quantum brachistochrone equation through differential geometry , CHEN-
GLONG YOU, JONATHAN DOWLING, XIAOTING WANG, Louisiana State Univ - Baton Rouge The ability of generating a particular quantum state, or
model a physical quantum device by exploring quantum state transfer, is important in many applications. Due to the environmental noise, a quantum device
suffers from decoherence causing information loss. Hence, completing the state-generation task in a time-optimal way can be considered as a straightforward
method to reduce decoherence. For a quantum system whose Hamiltonian has a fixed type and a finite energy bandwidth, it has been found that the time-
optimal quantum evolution can be characterized by the quantum brachistochrone equation(PRL, 96, 060503 (2006)). In addition, the brachistochrone curve is
found to have a geometric interpretation: it is the limit of a one-parameter family of geodesics on a sub-Riemannian model(PRL 114, 170501 (2015)). Such
geodesic-brachistochrone connection provides an efficient numerical method to solve the quantum brachistochrone equation. In this work, we will demonstrate
this numerical method by studying the time-optimal state-generating problem on a given quantum spin system.We also find that the Pareto weighted-sum
optimization turns out to be a simple but efficient method in solving the quantum time-optimal problems.
G1.00195 Lindbladians with multiple steady states: theory and applications , VICTOR V. ALBERT,
Yale University, BARRY BRADLYN, Princeton University, MARTIN FRAAS, KU Leuven, LIANG JIANG, Yale University Lindbladians, one of the simplest
extensions of Hamiltonian-based quantum mechanics, are used to describe decay and decoherence of a quantum system induced by the systems environment.
While traditionally viewed as detrimental to fragile quantum properties, a tunable environment offers the ability to drive the system toward steady-state subspaces
that can store, protect, and process quantum information. This poster reviews recent results about Lindbladians with multiple steady states. These results
include statements about symmetries, the dependence of the infinite-time state on initial state, effects of Hamiltonian perturbations, the energy scale of leakage
out of the steady-state subspace, generalizations of Berrys phase, and extensions of the quantum geometric tensor. The results will be presented using several
examples of continuous-variable quantum computation using cat-codes.
G1.00196 A Package of Information as the Planck Unit of Information and Also as a Funda-
mental Physical (Universal) Constant. , HASSAN GHOLIBEIGIAN, No Company Provided Dimension of information as the fifth
dimension of the universe including packages of new information, is nested with space-time. Distributed density of information is matched on its correspon-
dence distributed mater in space-time. Fundamental particle (string) like photon and graviton needs a package of information including its exact quantum
state and law for process and travel a Planck length in a Planck time. This process is done via sub-particles (substrings). Processed information is carried
by particle as the universes history. My proposed formula for Planck unit of information (IP ) and also for Fundamental Physical (Universal) Constant is:
lP
IP = ct = 1P lancklengthlP , Planck time tP , and c, is light speed. Also my proposed formula for calculation of the packages is: I = t1
P . , in which, I is
P
number of packages, and is lifetime of the particle. Communication of information as a fundamental symmetry leads phenomena. Packages should be
always up to date including new information for evolution of the Universe. But, where come from or how are created new information which Hawking and his
colleagues forgot it bring inside the black hole and leave it behind the horizon in form of soft hair?
G1.00197 Knowledge, as the Result of the Processed Information by Humans Sub-particles

(substrings)/Mind in our Brain1 , HASSAN GHOLIBEIGIAN2 , No Company Provided In my vision, there are four animated sub-particles
(mater, plant, animal and human sub-particles) as the origin of the life and creator of momentum in each fundamental particle (string). They communicate
with dimension of information which is nested with space-time for getting a package of information in each Planck time. They are link-point between dimension
of information and space-time. Sub-particle which identifies its fundamental particle, processes the package of information for finding its next step. Processed
information carry always by fundamental particles as the history of the universe and enhance its entropy. My proposed formula for calculating number of
packages is I = t1P . , Planck time tP , and is fundamental particles lifetime. For example a photon needs processes 1.8 10
43 packages of information for
finding its path in a second. Duration of each process is faster than light speed. In our bodies, humans sub-particles (substrings) communicate with dimension
of information and get packages of information including standard ethics for process and finding their next step. The processed information transforms to
knowledge in our mind. This knowledge is always carried by us.
1 Knowledge, as the Result of the Processed Information by Humans Sub-particles (sub-strings)/Mind in our Brain
2 AmirKabir University of Technology, Tehran, Iran
G1.00198 Protocol for efficient qubit initialization with a tunable environment1 , JANI TUORILA2 ,
MATTI PARTANEN3 , TAPIO ALA-NISSILA4 , MIKKO MOTTONEN5 , Aalto Univ Fast and on-demand thermalization to milliKelvin temperatures presents
a major technological challenge for superconducting quantum bits. We develop an efficient initialization protocol for a superconducting qubit by coupling it to
a thermal bath through two LC resonators. The inductance of the resonator, which is coupled to the bath, is dynamically adjustable, allowing control over its
natural resonance frequency. The relaxation rate of the qubit can be increased this way by several orders of magnitude by sweeping the tunable resonator into
resonance with the qubit. Such setup is a part of environmental quantum state engineering by dissipation, where one aims to drive the system into a desired
steady state by using a carefully tailored environment. We solve the quantum dynamics corresponding our protocol with a Markovian master equation and show
that the ground-state occupation of our system is well protected during fast sweeps of the environmental coupling. Consequently, we obtain a lower bound for
the duration of the protocol. Our results suggest that the current experimental state of the art for the initialization speed of superconducting qubits at a given
fidelity can be considerably improved.
1 Supportedin part by the Academy of Finland (COMP CoE) and ERC

2 QCD Labs and MSP group
3 QCD Labs
4 MSP group
5 QCD Labs
G1.00199 FLUIDS
G1.00200 Erosion in extruder flow , MIRON KAUFMAN, PETRU S. FODOR, Cleveland State University A detailed analysis
of the fluid flow in Tadmors unwound channel model of the single screw extruder is performed by combining numerical and analytical methods. Using the
analytical solution for the longitudinal velocity field (in the limit of zero Reynolds number) allows us to devote all the computational resources solely for a
detailed numerical solution of the transversal velocity field. This high resolution 3D model of the fluid flow in a single-screw extruder allows us to identify
the position and extent of Moffatt eddies that impede mixing. We further consider the erosion of particles (e.g. carbon-black agglomerates) advected by the
polymeric flow. We assume a particle to be made of primary fragments bound together. In the erosion process a primary fragment breaks out of a given particle.
Particles are advected by the laminar flow and they disperse because of the shear stresses imparted by the fluid. The time evolution of the numbers of particles
of different sizes is described by the Bateman coupled differential equations used to model radioactivity. Using the particle size distribution we compute an
entropic fragmentation index which varies from 0 for a monodisperse system to 1 for an extreme poly-disperse system.
G1.00201 Binary gas mixture in a high speed channel , DR. SAHADEV PRADHAN, Indian Institute of Science The
viscous, compressible flow in a 2D wall-bounded channel, with bottom wall moving in? the positive xdirection, simulated using the direct simulation Monte
Carlo (DSMC) method,? has been used as a test bed for examining different aspects of flow phenomenon and separation performance of a binary gas mixture
at Mach number Ma = (U w / \sqrt( k B T w /m)?) in the range0.1 <Ma <30, and Knudsen number Kn = 1/( \sqrt(2) d2 n d H)in the range? .1
<Kn <10. The generalized? analytical model is formulated which includes the fifth order differential equation for the? boundary layer at the channel wall in
terms of master potential (), which is derived? from the equations of motion in a 2D rectangular (x y)coordinate. The starting point? of the analytical
model is the Navier-Stokes, mass, momentum and energy conservation? equations in the (x y)coordinate, where xand yare the streamwise? and wall-normal
directions, respectively. The linearization approximation is used ((Pradhan & Kumaran, J. Fluid Mech -); (Kumaran & Pradhan, J. Fluid Mech -)), where the
equations of motion are truncated at linear order in the velocity and pressure perturbations to the base flow, which is anisothermal compressible Couette flow.
Additional assumptions in the? analytical model include high aspect ratio (L >>H), constant temperature in the base state (isothermal condition), and low?
Reynolds number (laminar flow). The analytical solutionsare compared with direct simulation Monte Carlo (DSMC) simulations and found good agreement
(with a difference of less than 10%), provided the boundary conditions are accurately incorporated in the analytical solution.
G1.00202 DSMC simulations of leading edge flat-plate boundary layer flow
number , DR. SAHADEV PRADHAN, Indian Institute of Science The flow over a 2D leading-edge flat plate is studie
(Uinf /\sqrt{k B Tinf / m}) in the range <Ma <10, and at Reynolds number number Re = (LT Uinf rho inf )/ mu inf equal to 10
direct simulation Monte Carlo (DSMC) simulations to understand the flow phenomena of the leading-edge flat plate boundary la
Here, LT is the characteristic dimension, Uinf and Tinf are the free stream velocity and temperature, rho inf is the free stream densi
mu inf is the molecular viscosity based on the free stream temperature Tinf ,and kB is the Boltzmann constant. The variation of stream
number-density, and mean free path along the wall normal direction away from the plate surface is studied. The qualitative nature o
high Mach number is similar to those in the incompressible limit (parabolic profile). However, there are important differences. The am
velocity increase as the Mach number increases and turned into a more flatter profile near the wall. There is significant velocity and
and Kumaran, J. Fluid Mech-2011); (Kumaran and Pradhan, J. Fluid Mech-2014)) at the surface of the plate, and the slip increa
increased. It is interesting to note that for the highest Mach numbers considered here, the streamwise velocity at the wall exceed
Bangalore-560 012, India flow is supersonic throughout the flow domain.
G1.00203 Microfluidics Device Simulation in MATLAB , MICHAEL FOREMAN, KATHRYN SHIRK, Shippensburg
University Microfluidics fluid channels have different dominant properties of flow than do macrofluidic channels. At small channel sizes, the calculations that
model the fluid flow need to include slip velocity at the walls of the channel, the mean free path of particles, and other factors that can be difficult to compute.
In order to reduce the potential for error and provide meaningful graphical representations of the computations, a computer program can be implemented. We
are creating a MATLAB program suite to perform the relevant calculations quickly and accurately. Additionally, by building on this program, the potential
for testing new ideas for microfluidic devices can be realized. This would reduce the costs associated with prototyping microfluidic devices as devices can be
modeled in software without the need for creating physical devices until the concepts are shown to be viable.
G1.00204 Air Donuts: Toroidal Bubbles Stabilized by Hydrophobin Protein Surfactant , PAUL
RUSSO, XUJUN ZHANG, ANDREW GORMAN, PETER YUNKER, Georgia Inst of Tech, WAYNE HUBERTY, BRAD BLALOCK, Louisiana State University
Hydrophobins are surface-active proteins made by fungi. Whereas typical surfactants such as sodium dodecyl sulfate exhibit a great deal of molecular
flexibility, hydrophobin protein surfactants behave as globular solids to create strong, thin biofilms at air-water interfaces. It has been known for a long time
that hydrophobin surfactants can stabilize bubbles in unusual shapes, including rods of striking aspect ratio. Under appropriate conditions, these structures can
be reformed into air-filled toroids. These air donuts are stable for hours or even days and feature high surface area.
G1.00205 Surface Geometry Modification for Effective Water Spreading1 , RAUL BARBOSA, RODOLFO
BECERRA, YOUNGGIL PARK, KYE-HWAN LEE, Univ of Texas Rio Grande Valley Liquid spreading on solid surfaces depend on the kind of materials (liquid,
solid, and vapor) and the interface geometries. Many applications involving liquid deposition by spraying and condensation require deliberate management of
liquid spreading over the surfaces. In this work water spreading on solid surfaces with geometrical patterns are observed by experiments in an environmental
chamber, which is controlled for temperature and humidity. Water will be deposited to the surfaces through spraying and condensation on a Peltier cooling
stage. An optical microscope camera is utilized to observe static and dynamic liquid spreading behavior during the tests. Various test samples of different
surface wettability and geometrical modifications are created by 3d printing technique. There are numerous studies that uses chemical coatings for wettability
modification providing an effective solution. But these conventional techniques have limited long term reliability when the surface is exposed to environmental
contamination which degrades the wetting behavior over time. By adding geometrical features less than a millimeter in the length scale, sustained highways
are created on the surfaces, which provide an effective method for liquid drainage path with long term reliability. A successful implementation will lead to
increased efficiency of applications such as dehumidifiers, heating and cooling systems in buildings and power plants.
1 Engaged Scholar Award for Undergraduate Research
G1.00206 Granular flows in constrained geometries , TEJAS MURTHY, Indian Institute of Science, Bangalore, KOUSHIK
VISWANATHAN, Purdue University Confined geometries are widespread in granular processing applications. The deformation and flow fields in such a
geometry, with non-trivial boundary conditions, determine the resultant mechanical properties of the material (local porosity, density, residual stresses etc.).
We present experimental studies of deformation and plastic flow of a prototypical granular medium in different nontrivial geometries flat-punch compression,
Couette-shear flow and a rigid body sliding past a granular half-space. These geometries represent simplified scaled-down versions of common industrial
configurations such as compaction and dredging. The corresponding granular flows show a rich variety of flow features, representing the entire gamut of material
types, from elastic solids (beam buckling) to fluids (vortex-formation, boundary layers) and even plastically deforming metals (dead material zone, pile-up). The
effect of changing particle-level properties (e.g., shape, size, density) on the observed flows is also explicitly demonstrated. Non-smooth contact dynamics particle
simulations are shown to reproduce some of the observed flow features quantitatively. These results showcase some central challenges facing continuum-scale
constitutive theories for dynamic granular flows.
G1.00207 The generalized analytical model and DSMC simulations of high-speed rotating flow
in polar (r )coordinate , DR. SAHADEV PRADHAN, Indian Institute of Science The generalized analytical model for the radial boundary
layer in a high-speed rotating cylinder is formulated for studying the gas flow field due to insertion of mass, momentum and energy into the rotating cylinder in
the polar (r ) plane. The analytical solution includes the sixth order differential equation for the radial boundary layer at the cylindrical curved surface in
terms of master potential (), which is derived from the equations of motion in a polar (r ) plane. The linearization approximation ((Pradhan & Kumaran,
J. Fluid Mech-); (Kumaran & Pradhan, J. Fluid Mech-)) is used, where the equations of motion are truncated at linear order in the velocity and pressure
disturbances to the base flow, which is a solid-body rotation. Additional assumptions in the analytical model include constant temperature in the base state
(isothermal condition), and high Reynolds number, but there is no limitation on the stratification parameter. The analytical solutions are compared with direct
simulation Monte Carlo (DSMC) simulations and found good agreement (with a difference of less than 10%), provided the boundary conditions are accurately
incorporated in the analytical solution. The slow down of the circumferential velocity of the bulk of the rotating fluid due to the presence of stationary intake
tube is studied for stratification parameter in the range 0.7073.535, and found significant slow down (between 8 to 28%), which induces the secondary radial
flow towards the axis, and it further excites the secondary axial flow, which could be very important for the centrifugal gas separation processes.
G1.00208 3D Printed Emulsion and Janus Particle Microfluidic Devices1 , DANIEL ROSEN, KATHRYN
SHIRK, None Microfluidic devices have the ability to manipulate volumes of fluid in the range of microliters to picoliters. Microfluidic devices have high
importance in the field of bioanalysis; samples can be quickly and easily tested using complex microfluidic devices. It has been shown that inexpensive microfluidic
devices can be produced quickly using a 3D printer PDMS and shrinking material. The ability to fabricate a three dimensional particle focusing device has
been shown, and this will be continued by the shrinking of a device to allow a colloidal particle solution to be focused. A device allowing for the creation of an
emulsion will be fabricated. This will be built upon to allow for the creation of Janus particles, or particles made of two separate materials. This research will
create Janus particles with one hydrophilic side and one hydrophobic side. The creation of Janus particles has a wide variety of applications due to its ability
to be amphiphilic.
1 This research was funded by the Shippensburg University Undergraduate Research Grant Program.
G1.00209 3D Printed Multi-layer Microfluidic Devices1 , NATHAN BISHOP, KATHRYN SHIRK, None Microfluidic
devices are increasingly important to the field of bioanalysis for their ability to quickly process a sample in the microliter and picoliter scale. It has been shown
that single-layered microfluidic devices can be produced quickly and inexpensively using a 3D printer, PDMS, and shrinking material. This research will expand
these methods to create multi-layered microfluidic devices. This research will focus on two main obstacles when creating multi-layer microfluidic devices: layer
alignment, and surface roughness. The development of multilayer microfluidic devices allows for more compact microfluidic chip design.
1 This research was funded by the Shippensburg University Undergraduate Research Grant Program.
G1.00210 Exponential suppression of decoherence and relaxation of quantum systems using

energy penalty , IMAN MARVIAN, MIT One of the main methods for protecting quantum information against decoherence is to encode information
in the ground subspace (or the low energy sector) of a Hamiltonian with a large energy gap which penalizes errors from environment. The protecting Hamiltonian
is chosen such that its degenerate ground subspace is an error detecting code for the errors caused by the interaction with the environment. We consider
environments with arbitrary number of local sites, e.g. spins, whose interactions among themselves are local and bounded. Then, assuming the system is
interacting with a finite number of sites in the environment, we prove that, up to the second order with respect to the coupling constant, decoherence and
relaxation are suppressed by a factor which grows exponentially fast with the ratio of energy penalty to the norm of local interactions in the environment. The
state may, however, still evolve unitarily inside the code subspace due to the Lamb shift effect. In the context of adiabatic quantum computation, this means
that the evolution inside the code subspace is effectively governed by a renormalized Hamiltonian. The result is derived from first principles, without use of
master equations or their assumptions, and holds even in the infinite temperature limit. Our main technical tool is a new bound on the decay of power spectral
density at high frequencies for local observables and many-body Hamiltonians with bounded and local interactions in a neighborhood around the support of the
observable.
G1.00211 Optimally Stopped Optimization , WALTER VINCI, DANIEL LIDAR, Univ of Southern California We combine the
fields of heuristic optimization and optimal stopping. We propose a strategy for benchmarking randomized optimization algorithms that minimizes the expected
total cost for obtaining a good solution with an optimal number of calls to the solver. To do so, rather than letting the objective function alone define a cost to
be minimized, we introduce a further cost-per-call of the algorithm. We show that this problem can be formulated using optimal stopping theory. The expected
cost is a flexible figure of merit for benchmarking probabilistic solvers that can be computed when the optimal solution is not known, and that avoids the biases
and arbitrariness that affect other measures. The optimal stopping formulation of benchmarking directly leads to a real-time, optimal-utilization strategy for
probabilistic optimizers with practical impact. We apply our formulation to benchmark the performance of a D-Wave 2X quantum annealer and the HFS solver,
a specialized classical heuristic algorithm designed for low tree-width graphs. On a set of frustrated-loop instances with planted solutions defined on up to
N = 1098 variables, the D-Wave device is between one to two orders of magnitude faster than the HFS solver.
G1.00212 Quantum Entaglement and the Generalized Uncertainty Principle , FRANCISCO HERRERA,
JOSHUAH CEYANES, GARDO BLADO, Houston Baptist University We study the effects of the Generalized Uncertainty Principle on quantum entanglement
by studying the modified uncertainty relation of two identical entangled particles [1] and the inseparability condition [2]. Rigolin showed a decrease (from the
usual) in the lower bound in the product of the uncertainties of the position and momentum of two identical entangled particles. Duan, et.al. derived an
inseparability condition for a pair of EPR-type operators for continuous variables. In both cases, the GUP correction resulted in a higher lower bound from
Rigolins result and a higher upper bound for the inseparability condition in Duans relation. In the case of Rigolins result, the GUP correction decreases the
disagreement with the HUP while in Duans case the inseparability and entanglement condition are enhanced. [1] G. Rigolin, Found. Phys. Lett. 15, 293
(2002), arxiv quant-ph/0008100; (2001) arxiv quant-ph/0105057 [2] L. Duan, G. Giedke, J. I. Cirac, and P. Zoller, Phys Rev Lett 84, 2722 (2000)
G1.00213 MAGNETISM
G1.00214 A First Principles Study of the Large Anomalous Hall Effect in Noncollinear Anti-
ferromagnets Mn3 Ge and Mn3 Sn , TZUCHENG WANG, Department of Physics, National Taiwan University, GUANGYU GUO, Department
of Physics, National Taiwan University, Physics Division, National Center for Theoretical Sciences, QIAN NIU, Department of Physics, University of Texas
Anomalous Hall effect (AHE) has been thought to be present only in ferromagnetic conductors, with its size being proportional to the net magnetization.
Using symmetry arguments and first principles calculations, physicists recently demonstrated that large AHE may appear in noncollinear antiferromagnets [1].
Indeed, the AHE has been recently observed in the spin liquids and antiferromagnets [2,3]. Mn3 Ge and Mn3 Sn are hexagonal chiral antiferromagnets with
zero net magnetization which yet exhibit the large AHE being in the same order as in ferromagnets such as Fe [2,3]. Here we calculate the electronic and
magnetic structure of Mn3 Ge and Mn3 Sn based on the density functional theory with the generalized gradient approximation. The anomalous hall conductivity
of Mn3 Ge and Mn3 Sn are also calculated using efficient Wannier function interpolation. A microscopic understanding of such spin-related transports as AHE
in noncollinear antiferromagnets could accelerate development of spintronics.
[1] Chen H, Niu Q and MacDonald A H Phys. Rev. Lett. 112 017205 (2014)
[2] Nakatsuji S, Kiyohara N and Higo T Nature 527 2125 (2015)
[3] Kiyohara N, Tomita T and Nakatsuji S Phys. Rev. Appl. 5 064009 (2016)
G1.00215 Giant field-induced adiabatic temperature changes in Ni-Mn-In-based Heusler alloys
, SUDIP PANDEY, ABDIEL QUETZ, ANIL ARYAL, IGOR DUBENKO, DIPANJAN MAZUMDAR, Southern Illinois University Carbondale, MIKHAIL BLINOV,
VALERII PRUDNIKOV, IGOR RODIONOV, ALEXANDER GRANOVSKY, Lomonosov Moscow State University, SHANE STADLER, Louisiana State University,
NAUSHAD ALI, Southern Illinois University Carbondale Direct measurements of the adiabatic temperature change (TAD ) of Ni50 Mn35 In14.5 B0.5 have been
done using an adiabatic magnetocalorimeter in a temperature range of 250-350 K, and with magnetic field changes up to H=1.8 T. The initial susceptibility
in the low magnetic field region drastically increases with temperature starting at about 300 K. Magnetocaloric effects (MCE) parameters were found to be
a linear function of H2/3 in the vicinity of the second order transitions (SOT), whereas the first order transitions (FOT) do not obey the H2/3 law due to the
discontinuity of the transition. The relative cooling power (RCP) based on the adiabatic temperature change for a magnetic field change of 1.8 T has been
estimated. Maximum values of TAD = -2.6 K and 1.7 K were observed at FOT and SOT for H=1.8 T, respectively. Acknowledgement This work was
supported by the Office of Basic Energy Sciences, Material Science Division of the U.S. Department of Energy, DOE Grant No. DE-FG02-06ER46291 (SIU)
and DE-FG02-13ER46946 (LSU).
G1.00216 Quantum Effects of Magnons Confined in Multilayered CoPd Ferromagnets1 , CHIDUBEM

NWOKOYE, Naval Surface Warfare Center Carderock, ABID SIDDIQUE, LAWRENCE BENNETT, EDWARD DELLA TORRE, George Washington University,
IMR TEAM Quantum entanglement is a unique quantum mechanical effect that arises from the correlation between two or more quantum systems. The
fundamental aspects of magnon entanglement has been theoretical studied [1] and the interest in developing technologies that exploits quantum entanglement
is growing. We discuss the results of an experimental study of magnon entanglement in multilayered CoPd ferromagnets. Our findings are interesting and will
aid in developing novel magnonic devices. [1] T. Morimae, A. Sugita, and A. Shimizu, Phys. Rev. A 71, 032317 (2005).
1 Office of Naval Research
G1.00217 MegaOhm extraordinary Hall effect in oxidized CoFeB1 , GREGORY KOPNOV, ALEXANDER
GERBER, Tel Aviv University We report on the development of controllably oxidized CoFeB ferromagnetic films demonstrating the extraordinary Hall effect
(EHE) resistivity exceeding 1 cm and magnetic field sensitivity up to 106 /T. Such EHE resistivity is four orders of magnitude higher than that previously
observed in ferromagnetic materials, while sensitivity is two orders larger than the best of semiconductors.
1 This research was supported in part by TAU Nano- Center Grant No. 060328561.
G1.00218 Effect of magnetic dipolar interactions on temperature dependent magnetic hyper-

thermia in Fe3 O4 ferrofluids , MAHESHIKA PALIHAWADANA ARACHCHIGE, HUMESHKAR NEMALA, Wayne State University, Detroit,
Michigan, USA, VAMAN NAIK, University of Michigan-Dearborn, Dearborn, Michigan, USA, RATNA NAIK, Wayne State University, Detroit, Michigan, USA
We have investigated temperature dependent magnetic hyperthermia in two ferrofluids of Fe3 O4 nanoparticles prepared by co-precipitation (CP) and hy-
drothermal (HT) synthesis methods. Both the CP and HT prepared nanoparticles show similar physical particle size distribution (14 nm) and saturation
magnetization ( 70 emu/g), but very different specific absorption rate (SAR) 110 W/g and 40 W/g at room temperature (measured with an ac magnetic
field amplitude of 240 Oe and frequency 375 kHz). This observed reduction in SAR has been explained by taking into account the dipolar interactions and the
distribution of magnetic core size of MNPs in ferrofluids. The HT ferrofluid shows a higher effective dipolar interaction and a wider distribution of magnetic core
size of MNPs compared to that of CP ferrofluid. We have fitted the temperature dependent SAR data using linear response theory, incorporating an effective
dipolar interaction, to determine the magnetic anisotropy constant of MNPs prepared by CP (22 +/- 2 kJ/m3 ) and HT (26 +/- 2 kJ/m3 ) synthesis methods.
These values are in good agreement with the magnetic anisotropy constant determined using frequency and temperature dependent magnetic susceptibility data
obtained on powder samples. The details of the study will be presented.
G1.00219 Spin Polarized Transport in Multilayer Structures with Complex Magnetic

Configurations1 , AVAG SAHAKYAN , ANAHIT POGHOSYAN, RUZAN MOVSESYAN, The State Engineering University of Armenia, Teryan
St. 105 Yerevan-0009, Armenia, ARMEN KOCHARIAN, Physics Department, California State University The spin transport and spin polarization in a new
class of multilayer structures are investigated for non-collinear and noncoplanar magnetic configurations containing repetitive magnetic layers. The magnetic
configuration of the structure dictates the existence of certain degrees of freedom that determines magnetic transport and polarization properties. We consider
magnetic structures in magnetic multilayers with canted spin configurations separated by non-magnetic quantum well so that the exchange interaction between
the neighbor barriers can be ignored. Configurations of magnetizations in barriers include some structures consisting of two ferromagnetic or antiferromag-
netic domains twisted relative to each other by a certain angle (angle noncollinearity). The similar system, formed from two noncollinear domains separated
by canted magnetic defect is also considered. The above mentioned properties of these systems depend strongly on the type of magnetic configuration and
variation of certain degrees of freedom. Simple theoretical approach with the transfer matrix method is carried out to understand and predict the magnetic
properties of the multilayer systems.
1 Thework at California University Los Angeles was supported by the National Science Foundation-Partnerships for Research and Education in Materials
under Grant DMR-1523588.
G1.00220 Growth and Magnetic Properties of Iron Nitride Thin Films , AHMED MAHBUB, MAHMUD
REAZ, BITHI PAUL, MD. ABDULLAH-AL MAMUN, KARTIK GHOSH, Missouri State University, MISSOURI STATE UNIVERSITY TEAM Iron Nitride
thin films have been a significant research topic for the past few decades due to its potential applications such as magnetic sensor, magnetic hard disks, and
spintronics. The biggest challenge in this area is the growth of a single phase material on a substrate. In this research project, iron nitride films were grown
using reactive pulsed laser deposition on a silicon substrate. The purpose is to optimize a single phase ?-Fe3N4. The optimization was done by changing the
growth parameters in the pulsed laser deposition such as the gas mixture, substrate temperature, and laser energy density. The composition, structure, and
surface properties of the films were characterized by X-Ray diffraction, Raman spectroscopy, X-ray photoelectron spectroscopy, and scanning electron microscopy
techniques. Temperature and field dependent magnetization has been investigated by superconducting quantum interface device (SQUID) magnetometer and
ferromagnetic resonance (FMR) spectroscopy. The detailed analysis of structural and magnetization data will be discussed in this presentation.
G1.00221 LaSrMnO3 and LaMnO3 pyramid growth technology by pulsed-laser deposition. ,

VERONIKA BUROBINA, University of California - San Diego Thin films of La0.7 Sr0.3 MnO3 (LSMO) and LaMnO3 (LMO) have been actively studied
for more than two decades. Our interest in these materials is focused on the layer-by-layer pyramidal growth of the thin-films on peizoelectric substrates by
pulsed-laser deposition technology (PLD) for magnet-based devices. The films desired were grown in the absence of thorough substrate preparation procedures.
The samples grown consisted of layers of LSMO (2 layers) and LMO (1 layer), and the area of every successive layer was twice the area of the previous layer.
The deposition rate of the pyramids grown was nearly 0.07 nm per laser pulse for efficient growth. The Curie temperature of the samples is approximately 290K.
These pyramidal thin films provide an opportunity to control magnetization of LSMO and the locality of the measurements.
G1.00222 Polarcatrosphy and electronic reconstructions in LaAlO3 /SrMnO3 (111) digital
heterostructures1 , FANG HOU, Department of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, PR China, SHENG
JU, TIAN-YI CAI, Department of Physics, Soochow University, Suzhou, PR China Based on extensive first-principle density functional theory calculations,
we report different electronic phases at the LaAlO3 /SrMnO3 (111) heterointerfaces. In the n-type LaAlO3 /SrMnO3 (111) supperlattices, electrons transferred
from LaAlO3 component distribute unevenly in SrMnO3 component and occupy Mns eg orbital, inducing half-metallic ferromagnetism in the framework of
Zener double exchange. With increasing SrMnO3 layers, the sum of every Mn magmon keep a constant suggesting a fixed number of charge transferred from
LaAlO3 component. For p-type superlattices, holes reside almost uniformly at the SrO3 and LaO3 plane drived by the polar electric field in the LaAlO3 and
SrMnO3 component. With absence of the eg states at the Mn sites, bulk-like G-type AFM ordering were obvious with almost imperceptible octahedron rotation
and tilting. But p-type superlattices are metallic because of hole transfer. Our studies demonstrate the potential applications of perovskite heterointerfaces in
spintronic devices.
1 This work was supported by the Foundation Research Project of Jiangsu Province (The Natural Science Fund) under Grant No. 20140278.
G1.00223 Study the growth of Pb-doped BiFeO3 and strain-relaxed SrRuO3 bottom layer on
SrTiO3 (111) substrate. , B. Y. CHEN, K. W. LIU, H. CHOU, Department of Physics, National Sun Yat-Sen University, Kaohsiung, Taiwan,
SPINTRONICS LAB COLLABORATION Magnetoelectric multiferroics possess inherent coupling between magnetic and ferroelectric order parameters, which
can be used as an indirect medium to switch magnetic moment of adjacent magnetic layer by changing the polarity of the electric field and vice-versa. To
date, BiFeO3 is the only magnetoelectric multiferroic material which shows ferroelectric (TC 1103K) and antiferromagnetic ordering temperature (TN 643K)
above room temperature. In our research, we are trying to find out a better growth condition for Pb-doped BiFeO3 and SrRuO3 film on atomically flat SrTiO3
(111) substrates. The polarization of Pb-doped BFO can easily be switched along out of plane direction by electric field. We observed no electric leakage at
the domain walls of Pb-doped BFO which is a very distinct feature in this system.
G1.00224 The realization of an artificial magnetoelectric heterostructure (FeCo/AlN) micro-

beam resonator for ultra-high sensitivity magnetic sensing applications1 , STEVEN BENNETT, MARGO
STARUCH, US Naval Research Laboratory, Materials Science and Technology Division, BERNARD MATIS, JEFFREY BALDWIN, US Naval Research Laboratory,
Acoustics Division, SHU CHENG, KONRAD BUSSMANN, PETER FINKEL, US Naval Research Laboratory, Materials Science and Technology Division Its
becoming more and more crucial to develop high sensitivity magnetic sensors that are chip-based and cryogen-free. Recent advances in artificial multiferroics
and magnetostrictive/piezoelectric materials have opened the door to novel micron-scale magnetic field tunable resonator devices [1]. Here we show how
magnetostrictive FeCo can be grown in-situ on a piezoelectric AlN micro-beam with coupled heterostructural strain. The resulting magnetostrictive properties
of FeCo produce a considerable resonance shift when placed in a magnetic field [2]. The piezoelectric AlN underlayer captures this signal at two regions of
maximum planar strain in the first harmonic mode. Our results reveal FeCo beams with a considerable strain induced resonance shift in a DC magnetic field
when driven with either a piezo-shaker, or a small AC field. Furthermore, we demonstrate how the use of a beam geometry, rather than a standard resonant
cantilever, fundamentally achieves an increase sensitivity to magnetic fields. [1] E. Lage, et. Al., Nature Materials 11 (2012) [2] M. Staruch, et. Al., Appl.
Phys. Lett. 107 (2015)
1 Funding provided by the Office of Naval Research (ONR) through the Naval Research Laboratorys Basic Research Program
G1.00225 Simultaneous imaging of strain waves and induced magnetization dynamics at the
nanometer scale. , FERRAN MACIA, ICMAB-CSIC Barcelona, MICHAEL FOERSTER, ALBA Synchrotron Light Source, NAHUEL STATUTO,
Universitat de Barcelona, SIMONE FINIZIO, Swiss Light Source, PSI, ALBERTO HERNANDEZ-MINGUEZ, Paul Drude Institute Berlin, SERGI LENDINEZ,
Universitat de Barcelona, PAULO V. SANTOS, Paul Drude Institute Berlin, JOSEP FONTCUBERTA, ICMAB-CSIC Barcelona, JOAN MANEL HERNANDEZ,
Universitat de Barcelona, MATHIAS KLAUI, Johannes Gutenberg Universitat, LUCIA ABALLE, ALBA Synchrotron Light Source The magnetoelastic effect or
inverse magnetostrictionthe change of magnetic properties by elastic deformation or strainis often a key coupling mechanism in multiferroic heterostructures
and nanocomposites. It has lately attracted considerable interest as a possible approach for controlling magnetization by electric fields (instead of current)
in future devices with low power consumption. However, many experiments addressing the magnetoelastic effect are performed at slow speeds, often using
materials and conditions which are impractical or too expensive for device integration. Here, we have studied the effect of the dynamic strain accompanying a
surface acoustic wave on magnetic nanostructures. We have simultaneously imaged the temporal evolution of both strain waves and magnetization dynamics
of nanostructures at the picosecond timescale. Our experimental technique, based on X-ray microscopy, is versatile and provides a pathway to the study of
strain-induced effects at the nanoscale.
G1.00226 Derivation and its Application of the Generalized Spin Injection Coefficients in the
Ferromagnet-Organic Semiconductor-Ferromagnet non-Local Spin Transport Structure , HUAZHOU
WEI, SHIWEI FU, China University of Petroleum-Beijing Be aware of the possibility of spin flipping in the interface between ferromagnet and organic
semiconductor(OSC) and the special charge-spin relationship of the carriers in organic semiconductors, we theoretically investigate the improvement of spin
transport coefficients and spin injection efficiency within the frame of non-local spin transport structure. Considering the redistribution for two spin bands inside
the junction while the current goes through it, we derive a generalized spin injection efficiency formula and find that efficiency can be increased considerably in
the presence of spin flipping in the junction region. Besides, we also numerically obtain the effects of two spin bands ratio and the polaron proportion, which is
unique for OSC, on the spin injection efficiency and spin transport coefficients.
G1.00227 Nanosecond spin relaxation times in single layer graphene spin valves with hexagonal
boron nitride tunnel barriers. , JINSONG XU, SIMRANJEET SINGH, JYOTI KATOCH, The Ohio State University, CHENG TAN, Columbia
University, TIANCONG ZHU, The Ohio State University, WALID AMAMOU, University of California, Riverside, JAMES HONE, Columbia University, ROLAND
KAWAKAMI, The Ohio State University We present an experimental study of spin transport in single layer graphene using atomic sheets of hexagonal boron
nitride (h-BN) as a tunnel barrier for spin injection. While h-BN is expected to be favorable for spin injection, previous experimental studies have been unable
to achieve spin relaxation times in the nanosecond regime. Here, we investigate spin relaxation in graphene spin valves with h-BN barriers and observe room
temperature spin lifetimes in excess of a nanosecond, which provides experimental confirmation that h-BN is indeed a good barrier material for spin injection
into graphene. By carrying out measurements with different thicknesses of h-BN, we investigate the range of h-BN thickness required to observe large MR
signals and higher spin relaxation times in graphene spin valves. Our measurements suggest that monolayer h-BN may not be the optimal choice for efficient
spin injection, while thicker h-BN allows the realization of larger MR signals and longer spin relaxation times in graphene spin valves.
G1.00228 Quantum compass Heisenberg model on the square lattice1 , ANTONIO PIRES, UFMG The
quantum compass model is important for the field of strongly correlated systems with orbital degeneracy and of solid state based devices proposed for quantum
computing. I study the compass model with the addition of Heisenberg interactions. I consider a model on the square lattice, with x and z axis. The nearest
neighbor interactions are of two types: (a) frustrated interaction Jx and Jz, and (b) Heisenberg interaction along both axis with exchange J.The compass
interactions depend on the bond direction. The model is characterized by a high level of frustration. I use a non-linear spin wave theory where four term
operators are treated in a self consistent mean field approximation. I calculate all the possible ordered phases at zero temperature, either with ferromagnetic or
antiferromagnetic order. I also calculate the spin structure factors and obtain the magnetization as a function of temperature for the Ising-like phases.
1I acknowledge support by CNPQ
G1.00229 Spin liquid and strip solid phases in the extended XXZ model on the Kagome lattice
, YANCHENG WANG, Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China,
XUE-FENG ZHANG, FRANK POLLMANN, Max Planck Institute for the Physics of Complex Systems Nthnitzer Str. 38, 01187 Dresden, Germany, ZI YANG
MENG, Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China Employing
large-scale quantum Monte Carlo simulations, we investigate the ground state phase diagram of an extended XXZ model on kagome lattice focusing on the
magnetization at m = 1/6. As the spin exchange interactions are reduced towards the Ising limit, the system undergoes a first order phase transition from
ferromagnetic ordered phase to a strip solid phase that only breaks the lattice rotational symmetry. Further reducing the transverse interaction, a Z2 spin liquid
phase emerges. We introduce an additional fourth-neighbor interaction that allows to tune transitions between strip solid and spin liquid. The properties of the
phase transitions are investigated.
G1.00230 Spin wave excitations in kagome staircase Co3 V2 O8 , JOEL HELTON, SUSUMU JONES, US Naval
Academy, SERGEI BARILO, Belarus Academy of Sciences, NICHOLAS BUTCH, JEFFREY LYNN, NIST Center for Neutron Research Co3 V2 O8 features
spin-3/2 moments decorating a buckled kagome staircase lattice. While the ground state is a collinear ferromagnet, the H T phase diagram features a complex
series of transversely polarized spin density wave states with a variable propagation vector that takes on multiple distinct commensurate and incommensurate
values. The spin wave dispersion within the (0 K L) plane in the ferromagnetic phase has been fully mapped out using the DCS time-of-flight neutron
spectrometer. While previous work has treated this compound as a quasi-two dimensional structure of weakly coupled kagome lattice planes we have measured
significant spin wave dispersion along the b-axis, indicating a three dimensional lattice with significant coupling between the buckled kagome planes.
G1.00231 Pressure effects on the physical properties of Kagome Cu3 Bi(SeO3 )2 O2 Cl metam-
agnet , WU-JYUN TSENG, HUNG-CHENG WU, PEI-YING YANG, D CHANDRASEKHAR KAKARLA KAKARLA, HUNG-DUEN YANG, Low temperature
physics Lab, Department of physics, National Sun Yat-Sen University, LOW TEMPERATURE PHYSICS LAB, DEPARTMENT OF PHYSICS, NATIONAL SUN
YAT-SEN UNIVERSITY TEAM The effects of pressure on the structural and magnetic properties have been studied in Kagome Cu3 Bi(Se1x Tex O3 )2 O2 Cl
polycrystalline samples. The initial crystal structure Pmmn is gradually converted to Pcmn space group when x 0.6, which could be determined by synchrotron
X-ray diffraction, Raman spectroscopy, and magnetization measurements. The antiferromagnetic transition temperature (TN ) and the critical field (HC ) of
metamagnetic spin-flip transition increase, but the value of saturation magnetization (MS ) decreases with Te doping concentration. Under external pressure,
the TN and MS increase, while the HC reduces. These anisotropic pressure results could be explained by the modulation of competition between ferromagnetic
intralayer and antiferromagnetic interlayer interactions. The route to control the metamagnetic spin-flip transition by anisotropic pressure effects might be
helpful to understand the mechanism of field- induced multiferroic Cu3 Bi(SeO3 )2 O2 Cl
G1.00232 The effects of Zn doping on magnetic properties of Cu3 Bi(SeO3 )2 O2 Cl , PEI-YING YANG, WU-
JYUN TSENG, HUNG-CHENG WU, D.CHANDRASEKHAR KAKARLA, HUNG-DUEN YANG, Low Temperature Physic Lab,Department of Physics,Natl Sun Yat
Sen Univ, DEPARTMENT OF PHYSICS,NATL SUN YAT SEN UNIV TEAM Recently, layered spin-frustrated Cu3 Bi(SeO3 )2 O2 Cl has received considerable
research attention due to its unusual magnetic properties. Two inequivalent Cu2+ ions form a pseudo-kagome lattice that invokes spin frustration and anisotropic
magnetic properties. In this study, the influence of Zn doping on the complex magnetic properties has been explored. Polycrystalline (Cu1x Znx )Bi(SeO3 )2 O2 Cl
(0 x 0.5) samples were synthesized using solid-state reaction and characterized by X-ray diffraction and magnetic measurements. The Zn doping strongly
modulates the magnetic ground state of the system. The antiferromagnetic transition temperature TN = 24 K and magnetic field-induced hysteresis observed
for x = 0 at low field are systematically shifted to lower temperature and reduced with Zn doping. These results can illustrate the insight of the occurrence of
field-induced spin-flip type multiferroics in Cu3 Bi(SeO3 )2 O2 Cl.
G1.00233 Magnetic phase diagram slightly below the saturation field in the stacked J1-J2
model in the square lattice with the JC interlayer coupling , HIROAKI UEDA, Toyama Prefectural Univ-Imizu We
study the effect of adding interlayer coupling to the square lattice, J1 -J2 Heisenberg model in high external magnetic field. In particular, we consider a cubic
lattice formed from stacked J1 -J2 layers, with interlayer exchange coupling JC . For the 2-dimensional model (JC = 0) it has been shown that a spin-nematic
phase appears close to the saturation magnetic field for the parameter range 0.4 J2 /J1 and J2 > 0. We determine the phase diagram for 3-dimensional
model at high magnetic field by representing spin flips out of the saturated state as bosons, considering the dilute boson limit and using the Bethe-Salpeter
equation to determine the first instability of the saturated paramagnet. Close to the highly frustrated point J2 /J1 0.5, we find that the spin-nematic state is
stable even for |JC /J1 | 1. For larger values of J2 /J1 , interlayer coupling favors a broad, phase-separated region. Further increase of |JC | stabilizes a collinear
antiferromagnet, which is selected via the order-by-disorder mechanism.
G1.00234 Investigation of Elastic and Magnetic Properties in Sm2 Ti2 O7 , Y. W. MAGANDA, G. QUIRION,
Memorial University, D. ZIAT, Universite de sherbrooke, P. SANTRE, C. A. WIEBE, University of Winnipeg, A. AKBAR-SHARBAF, Universite de sherbrooke,
Z. L. DUN, H. D. ZHOU, University of Tennessee, J. A. QUILLIAM, Universite de sherbrooke Magnetically frustrated pyrochlore oxides continue to attract
a great deal of attention due to the possibility of observing exotic low temperature magnetic states. Among these, Sm2 Ti2 O7 is a singular example as the
magnetic Sm3+ ions exhibit a very small moment ( = 0.15B ) weakly coupled via exchange interaction (cw = 0.26K). Recent magnetization observations
suggest that spin correlations begin to develop below 2K, although no long range order is observed down to 0.5 K. Therefore, we have investigated the elastic
and magnetic properties of a Sm2 Ti2 O7 single crystal using specific heat and ultrasonic measurements down to 50 mK. The specific heat results clearly reveal
a cusp at approximately 350 mK, suggesting the existence of a second order phase transition. From the ultrasonic measurements, at zero magnetic field, the
principal elastic constants all show an anomaly at 350 mK, consistent with a magnetic phase transition. For a magnetic field applied along the [100] direction,
the critical temperature is suppressed and a critical field is at 6 T. For a field along the [111] direction, the transition is broadened and no critical field is
observed up to 12 T. Thermal and field hysteresis are observed in the variation of the elastic constants indicating a slow relaxation of the spins toward thermal
equilibrium.
G1.00235 SR studies of the extended kagome systems YBaCo4 O7+ ( = 0 and 0.1) , SUHEON
LEE, WONJUN LEE, Chung-Ang University, JOHN MITCHELL, Argonne National Laboratory, KWANG-YONG CHOI, Chung-Ang University We present a
SR study of the extended kagome systems YBaCo4 O7+ ( = 0 and 0.1), which are made up of an alternating stacking of triangular and kagome layers. The
parent material YBaCo4 O7.0 undergoes a structural phase transition at 310 K, releasing geometrical frustration and thereby stabilizing an antiferromagnetically
ordered state below TN = 106 K. The SR spectra of YBaCo4 O7.0 exhibit the loss of initial asymmetry and the development of a fast relaxation component
below TN = 111 K. This indicates that the Co spins in the kagome planes remain in an inhomogeneous and dynamically fluctuating state down to 4 K, while
the triangular spins order antiferromagnetically below TN . The nonstoichiometric YBaCo4 O7.1 compound with no magnetic ordering exhibits a disparate spin
dynamics between the fast cooling (10 K/min) and slow cooling (1 K/min) procedures. While the fast-cooled SR spectra show a simple exponential decay,
the slow-cooled spectra are described with a sum of a simple exponential function and a stretched exponential function. These are in agreements with the
occurrence of the phase separation between interstitial oxygen-rich and poor regions in the slow-cooling measurements.
G1.00236 Classical ground states of magnetic chains with twisted long range interactions in
MoS2 flakes1 , OSCAR AVALOS OVANDO, Ohio University, U.S.A., DIEGO MASTROGIUSEPPE, Instituto de Fsica Rosario, Argentina, SERGIO
ULLOA, Ohio University, U.S.A. Magnetic impurities (MI) embedded in a metal can interact indirectly through the conduction electron host, a mechanism
known as Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction. Doped transition metal dichalcogenides (TMDs) can provide carriers with strong spin-orbit
coupling, allowing for interesting exchange effects between MIs. A sizable Dzyaloshinskii-Moriya (DM) interaction has been shown to exist [1,2], which is long
ranged when the MIs lie on/near a flake edge [3]. This opens the possibility of stable phases in MI assemblies in real TMD samples, even for 1D arrays. The
combination of long range interactions and DM terms, leads to helical and strongly frustrated impurity interaction in these chains. We present results for 1D
MI chains built near TMD flake edges, and study the role of long-range exchange interactions in determining the ground state configurations of the system. A
Monte Carlo search of minimal energy configurations reveals interesting patterns, with characteristics that depend on impurity concentration and TMD doping
levels. [1] F. Parhizgar et al., PRB 87, 125401 (2013). [2] D. Mastrogiuseppe et al., PRB 90, 161403(R) (2014). [3] O. Avalos-Ovando et al., PRB 93,
161404(R) (2016); arXiv:1607.08553; 1610.02142
1 Supported by NSF DMR-1508325 and OU CMSS graduate research fellowship.
G1.00237 Formation and visualization of individual skyrmions in confined geometries , HAIFENG

DU, High Magnetic Field Laboratory, CAS, Hefei 230031, China, XUEBING ZHAO, RENCHAO CHE, Department of Materials Science,Fudan University,
Shanghai 200438, China, MINGLIANG TIAN, High Magnetic Field Laboratory, CAS, Hefei 230031, China, RENCHAO CHE COLLABORATION, MINGLIANG
TIAN TEAM Magnetic skyrmions are topologically stable whirlpool-like spin textures that offer great promise as information carriers for future ultra-dense
memory and logic devices. Here, we report the visualization of the skyrmion chains in FeGe nanostripes and skyrmion clusters in nanodisks by high resolution
Lorentz TEM, and the electrical probing of individual skyrmions in MnSi nanowires when the wire diameter is comparable to that of a skyrmion. Specifically,
we found that the highly stable skyrmion chain originated from the termination of the spin helix at the edges of the nanostripes under the action of applied
field, and the field-driven transition of skyrmion cluster states in nanodisks. These findings demonstrate that the geometry defects can be used to control the
formation of topologically nontrivial magnetic objects. Finally, we present the electrical probing of such magnetic field-driven skyrmion cluster (SC) states in
ultra-narrow single-crystal MnSi nanowires (NWs) with diameters (40 60 nm), where the creation or deletion of an individual skyrmion in the cluster states
leads to quantized jumps in magnetoresistance (MR), which is supported by the Monte Carlo simulations.
G1.00238 Dzyaloshinskii-Moria Interaction in CoNiPt tri-layer heterostructures. , KASUNI

NANAYAKKARA, Georgia State University, Atlanta, GA, RYAN FREEMAN, Emory University, Atlanta, GA, MADISON HANBERRY, Georgia State Uni-
versity, Atlanta, GA, SERGEI URAZHDIN, Emory University, Atlanta, GA, ALEXANDER KOZHANOV, Georgia State University, Atlanta, GA Ultrathin
magnetic multilayer structures with perpendicular magnetic anisotropic (PMA) and strong Dzyaloshinskii-Moria interaction (DMI) is potentially important for
non-volatile memory and logic applications. CoPt bilayer system is a well-known PMA material system with strong DMI. However, thick magnetic films with
multiple CoPt layer repetitions have vanishing effective DMI due to its inversion symmetry. In this work we investigate ultrathin CoNiPt heterostructures in
which Ni layer breaks the inversion symmetry. Multilayer structures with the number of CoNiPt tri-layers varying from 1 to 10 were grown by DC sputtering
technique. Vibrating sample magnetometer was used to measure out-of-plane hysteresis loops indicating PMA. Magneto-optic Kerr effect microscopy was used
to analyze the magnetization switching dynamics. We observed bubble-type domains for films with up to 4 CoNiPt tri-layers and labyrinth-like stripe domains
for 5 and more repetitions. Domain wall motion in presence of in- and out-of-plane magnetic field pulse combination was recorded. Domain wall creep velocity
model is used to extract effective DMI. DMI evolution with the number of tri-layers and as a function of individual layer thicknesses was analyzed.
G1.00239 Room temperature magnetism on the zigzag edges of phosphorene nanoribbons ,

GUANG YANG, Beijing Normal Univ, SHENGLONG XU, University of California, San Diego,, WEI ZHANG, TIANXING MA, Beijing Normal Univ, CONGJUN
WU, University of California, San Diego,, TIANXING MA TEAM, CONGJUN WU TEAM Phosphorene, as a promising candidate of the post-graphene,
has been synthesized recently. it is a monolayer black phosphorus with a puckered honeycomb lattice structure possessing a limit band gap and high carrier
mobility. In our recent article, we employ the non-perturbative numeric methods of large-scale quantum Monte-Carlo (QMC) simulations, determinant quantum
Monte-Carlo and the ground state constrained path quantum Monte-Carlo simulations repectively, to investigate the edge magnetism in the bulk insulating
phosphorene nanoribbons. We find that relatively weak interactions can lead to remarkable edge magnetism in the phosphorene nanoribbons. Strong ferromagnetic
correlations along the zigzag edges are revealed by the ground state constrained path quantum Monte-Carlo simulations, and a high Curie temperature up to
room temperature is shown by the limit temperature determinant quantum MonteCarlo calculations .
G1.00240 Ising exchange interaction in lanthanides and actinides , NAOYA IWAHARA, LIVIU CHIBOTARU,
Katholieke Universiteit Leuven The Ising exchange interaction is a limiting case of strong exchange anisotropy and represents a key property of many
magnetic materials. Here we find the necessary and sufficient conditions to achieve Ising exchange interaction for metal sites with unquenched orbital moments
[1]. Contrary to current views, the rules established here narrow much the range of lanthanide and actinide ions that can exhibit Ising exchange interaction.
It is shown that the Ising interaction can be of two types: (i) coaxial, with magnetic moments directed along the anisotropy axes on the metal sites and (ii)
non-coaxial, with arbitrary orientation of one of the magnetic moments. These findings will contribute to purposeful design of lanthanide- and actinide-based
materials. [1] L. F. Chibotaru and N. Iwahara, New. J. Phys. 17, 103028 (2015).
G1.00241 Electronic structures of (Rb,Ba)Mn[Fe(CN)6 ] Prussian blue analogue , EUNSOOK LEE, D.H.
KIM, HYUN WOO KIM, SEUNGHO SEONG, Department of Physics, The Catholic University of Korea, S.M. YUSUF, Solid State Physics Division, Bhabha
Atomic Research Centre, BONGJAE KIM, B.I. MIN, Department of Physics, POSTECH, J.-S. KANG, Department of Physics, The Catholic University of
Korea An M[M0 (CN)6 ]m xH2 O-type (A: alkali-metal ion; M, M0 : transition-metal ion) Prussian blue analogues (PBAs) have been studied extensively since
the discovery of photo-induced spin transition in PBA.1 In the (Rb,Ba)Mn[Fe(CN)6 ]-type PBAs, antiferromagnetic to ferrimagnetic-like phase transitions were
observed below 5 K under magnetic field.2 However, the mechanism of such magnetic transitions is controversial. In this work, we have investigated the
electronic structures of (Rb,Ba)Mn[Fe(CN)6 ] PBAs by employing soft X-ray absorption spectroscopy (XAS), soft X-ray magnetic circular dichroism (XMCD),
and charge transfer multiplet (CTM) calculation. The measured XAS and XMCD spectra reveal different bonding characters for Fe and Mn ions, respectively.
In the CTM calculation, both the metal-to-ligand charge transfer and the ligand-to-metal charge transfer are found to be necessary. We will discuss on the role
of their electronic structures in their phase transitions.
1 O. Sato et al, Science 272, 704 (1996).

2 A. Thakur et al, J. Appl. Phys. 111, 063908 (2012).
G1.00242 Incommensurate quantum-size oscillations in Acene-based molecular wires - effects

of quantum-fluctuations1 , FERDINAND EVERS, Institut fr Theoretische Physik, Universitt Regensburg, PETER SCHMITTECKERT, Institut
fr Theoretische Physik, Universitt Wrzburg, Germany, RICHARD KORYTAR, Institut fr Theoretische Physik, Universitt Regensburg, Germany, RONNY
THOMALE, Institut fr Theoretische Physik, Universitt Wrzburg, Germany Molecular wires of the acene-family can be viewed as a physical realization
of a two-rung ladder Hamiltonian. For acene-ladders, closed-shell ab-initio calculations and elementary zone-folding arguments predict incommensurate gap
oscillations as a function of the number of repetitive ring units, NR , exhibiting a period of about ten rings. Results employing open-shell calculations and a
mean-field treatment of interactions suggest anti-ferromagnetic correlations that could potentially open a large gap and wash out the gap oscillations. Within
the framework of a Hubbard model with repulsive on-site interaction, U , we employ a Hartree-Fock analysis and the density matrix renormalization group to
investigate the interplay of gap oscillations and interactions. We confirm the persistence of incommensurate oscillations in acene-type ladder systems for a
significant fraction of parameter space spanned by U and NR .
1 Weacknowledge support from the DFG under projects EV30/8-1 and EV30/11-1 and from the ERC starting grant TOPOLECTRICS (ERC-StG-336012)
and the DFG-SFB 1170.
G1.00243 Origin of minute magnetic moments in spin-orbit coupled zig-zag Phosphorene

monolayer1 , KASHMIRI BARUAH, SUSHANT KUMAR BEHERA, PRITAM DEB, Department of Physics, Tezpur University, Tezpur-784028, In-
dia We predict signature of induced magnetism in the electronic band structure of phosphorene monolayer in the presence of external magnetic field using
ab initio density functional theory approach with inclusion of the spin-orbit coupling. We derive a tight-binding (TB) Hamiltonian [Phys. Rev. B 89(201408),
2014] with minimun energy including spin-orbit coupling for two dimensional phosphorene monolayer. Applying an extrenal magentic field in antiferromagneic
order in the ranges where the structure is still stable, leads to the appearance of minute magnetic moments on phosphorous atom. Moreover, we examine the
effect of spin polarization on zigzag phosphorene monolayer (PML) and the development of intrinsic moments of the corresponding active edge states when the
system is simulated under external antiferromagnetic ordering. In case of PML, up to a value of 0.023 b per formula unit is few orders of magnitude larger
than the ferromagnetic ordering of external magnetc field.
1 DST, GoI for financial support under INSPIRE Scholarship

1 Email of Corresponding Author: pdeb@tezu.ernet.in
G1.00244 Pushing the Limits of Monte Carlo Simulations for the 3d Ising Model , JIAHAO XU, Center
for Simulational Physics, University of Georgia, ALAN FERRENBERG, Information Technology Services, Miami University of Ohio, DAVID LANDAU, Center for
Simulational Physics, University of Georgia While no analytic solution for the 3d Ising model exists, various numerical methods like series expansion, Monte
Carlo and MCRG have provided precise information about the phase transition.1 Using histogram techniques and quadruple precision Monte Carlo simulation
that employs the Wolff cluster flipping algorithm with both 32-bit and 53-bit random number generators, we have investigated the critical behavior of the 3d
Ising Model, with lattice sizes ranging from 163 to 10243 . By analyzing data with cross-correlations2 between various thermodynamic quantities obtained from
the same data pool, e.g. logarithmic derivatives of magnetization and derivative of magnetization cumulant,3 we have obtained the critical inverse temperature
Kc = 0.221 654 626(5) and the critical exponent of the correlation length = 0.629 73(14) whose precisions are comparable to those from the latest theoretical
predictions.
1 Foran overview of earlier work, see A. Pelissetto and E. Vicari, Phys. Rep. 368, 549 (2002)
2 M. Weigel and W. Janke, Phys. Rev. E 81, 06672 (2010)
3 A. M. Ferrenberg and D. P. Landau, Phys. Rev. B 44, 5081 (1991)
G1.00245 Magnetic, Electrical and Dielectric Properties of LaMnO3+ Perovskite Manganite. 1
, PUNITH KUMAR V, VIJAYLAKSHMI DAYAL, Department of Physics, Maharaja Institute of Technology, Mysore, Sri Rangapatna, Mandya, Karnataka
571438, India The high pure polycrystalline LaMnO3+ perovskite manganite has been synthesized using conventional solid state reaction method. The
studied sample crystallizes into orthorhombic O, phase indexed with Pbnm space group. The magnetization measurement exhibits that the studied sample
shows paramagnetic (PM) to ferromagnetic (FM) phase transition at TC =191.6K followed with a frustration due to antiferromagnetic (AFM) kind of spin
ordering at low temperature, Tf =85.8K. The electrical resistivity measurements carried out at 0 tesla and 8 tesla magnetic field exhibits insulating kind of
behavior throughout the measured temperature range. The resistivity at 0 tesla exhibits low temperature FM insulator to high temperature PM insulator type
phase transition at TC =191.6K similarly as observed from magnetization measurement. The application of the magnetic field (8 tesla) shifts TC to higher
temperature side and the charge transport follows Shklovskii Efros variable range hopping (SE VRH) mechanism. The temperature and frequency dependent
dielectric permittivity studied for the sample exhibits relaxation process explained based on Debye +Maxwell-Wagner relaxation mechanism.
1 Department of Atomic Energy-Board of Research in Nuclear Sciences, Government of INDIA

G1.00246 Magnetic entropy change associated with critical behavior in the precursor region
of single crystalline FeGe1 , LISHA XU, Nanjing University of Aeronautics and Astronautics, HUI HAN, Chinese Academy of Sciences, JIYU
FAN, Nanjing University of Aeronautics and Astronautics, LEI ZHANG, HAIFENG DU, Chinese Academy of Sciences, HAO YANG, Nanjing University of
Aeronautics and Astronautics, HIGH MAGNETIC FIELD LABORATORY, CHINESE ACADEMY OF SCIENCES COLLABORATION, DEPARTMENT OF
APPLIED PHYSICS, NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS COLLABORATION Cubic helimagnet FeGe has emerged as a
class of skyrmion materials near room temperature that may impact future information technology. Experimentally identifying the detailed properties of skyrmion
materials enables their practical application acceleratedly. Here we study the magnetic entropy change (MEC) of single crystalline FeGe in its precursor region
and clarify its close relation to the critical exponents of a second-order phase transition in this area. The maximum MEC is found to be 2.86 J/kg.K for 7.0
T magnetic field change smaller than that of common magnetocaloric materials indicating the multiplicity and complexity of the magnetic structure phases in
the precursor region. This result also implies that the competition among the multimagnetic phases can partly counteract the magnetic field driven force and
establishes a stable balance. Based on the obtained MEC and the critical exponents, the exact Curie temperature of single crystalline FeGe under zero magnetic
field is confirmed to be 279.1 K, higher than previously reported 278.2 K. This finding pave the way for reconstruction of FeGe phase diagram in the precursor
region.
1 the National Nature Science Foundation of China (Grant Nos. 11274327, 11374159, 11574322, U1632122, and U1332140)
G1.00247 Magnetization Reversal Dynamics in CoNi Heterostructures , RONGXING CAO, Emory University,
Atlanta, GA, KASUNI NANAYAKKARA, MADISON HANBERRY, Georgia State University, Atlanta, GA, SERGEI URAZHDIN, Emory University, Atlanta,
GA, ALEXANDER KOZHANOV, Georgia State University, Atlanta, GA Ultrathin ferromagnetic films with perpendicular magnetic anisotropy are of great
potential for information processing and storage applications. Magnetization switching in these materials undergoes through a complex process that includes
domain nucleation and evolution. In this work we present experimental results of magnetization reversal of (CoNi)n multilayer films with varying Ni thickness and
number of CoNi bilayer repetitions. (CoNi)n films were grown by the magnetron sputtering technique. Vibrating sample magnetometry and magneto-optic Kerr
effect magnetometry measured out-of-plane hysteresis curves with curve measurement times varying from 0.01s to 1hr. Significant dependence of the hysteresis
loop shape on loop measurement times indicated slow magnetization relaxation processes taking place. Magneto-optic Kerr effect microscopy was used to study
relaxation processes at constant reversing magnetic fields. Domain nucleation and their evolution into a dendritic structure was observed. Direct observation
of a domain structure and its analysis revealed fast and slow magnetization reversal processes dependent on the reversing field magnitude, Ni thickness and
number bi-layer repetitions. We apply several magnetization switching models to analyze experimental results.
G1.00248 Effect of annealing on the magnetic and magnetocaloric properties of Ni-Mn-In-B

alloys as solidified ribbons , SUDIP PANDEY, ABDIEL QUETZ, ANIL ARYAL, IGOR DUBENKO, DIPANJAN MAZUMDAR, NAUSHAD
ALI, Southern Illinois University Carbondale, JOSE LUIS SANCHEZ LLAMAZARES, Instituto Potosino de Investigacin Cientfica y Tecnolgica A.C., Camino
a la Presa San Jose , SHANE STADLER, Louisiana State University, Baton Rouge The structural, thermal, magnetic, and magnetocaloric properties of
Ni50 Mn35 In14.5 B0.5 melt-spun ribbons have been investigated using room-temperature x-ray diffraction (XRD), differential scanning calorimetry (DSC), and
magnetization measurements. Magnetic and structural transitions were found to coincide in temperature leading to large magnetocaloric effects associated
with the first-order magnetostructural phase transition. In comparison to the bulk and as-spun ribbon, both the martensitic transition temperature (TM ) and
Curie temperature (TC ) shifted to lower temperatures on annealed Ni50 Mn35 In14.5 B0.5 ribbons. Significant increase in magnetocaloric effect has been observed
between the as-spun and the annealed ribbons. A comparison of magnetic properties and magnetocaloric effects in Ni50 Mn35 In14.5 B0.5 as-spun ribbon, bulk,
and annealed ribbon have been shown in detail. Acknowledgement: This work was supported by the Office of Basic Energy Sciences, Material Science Division
of the U.S. Department of Energy, DOE Grant No. DE-FG02-06ER46291 (SIU) and DE-FG02-13ER46946 (LSU).
G1.00249 Low-temperature magnetoelectric effect in multiferroic h-Yb1-xHoxMnO3 , JINCANG

ZHANG, QIANG GANG, YIFEI FANG, Materials Genome Institute, Shanghai University, Shanghai In this work, we study the low-temperature ferroelectricity,
magnetic property and ME effect in Yb1x Hox MnO3 . In YbMnO3 , ferroelectric polarization (P) is closely related with the structure change derived from
spin-reorientation process. The initial symmetric relationship of P between the upper and lower half of magnetic sublattice will be broken, which gives rise to
the detectable polarization. Additionally, the asymmetry of the P T curves revealed the pinning effect of the defects in the material. In Ho-doped samples
2D antiferromagnetic perturbation as well as the second AFM ordering have been observed. Substitution of Yb by Ho atoms shows great influences on electric
properties and the lowdoping concentration tend to be more favorable for the enhancement of P. The maximum polarization has been promoted hugely in
Yb0.8 Ho0.2 MnO3 . We suggested the variation of P is closely related with the stronger exchange interaction in Mn-O-Ho as well as the establishment of new
Ho layers with the increase of Ho.
G1.00250 Relevance of Jahn-Teller effect in strongly anisotropic metal sites , NAOYA IWAHARA, VIERU
VEACHESLAV, LIVIU UNGUR, LIVIU CHIBOTARU, Katholieke Universiteit Leuven Recently, heavy transition metal compounds have been intensively
investigated because of their unusual magnetic properties driven by strong spin-orbit coupling. In particular, the systems with highly degenerate local electronic
states, as represented by the d1 double perovskites containing Mo5+ , Re6+ , Os7+ , show enhanced anisotropy in exchange interactions. Despite the four-fold
(quasi) degeneracy in the d1 materials, the Jahn-Teller (JT) distortion has not been observed in many of them by x-ray and neutron diffraction down to a
few Kelvin. This violation of JT theorem has been often reported, whereas no explanation for it has been given so far. Here, we address the nature of the
JT effect in cubic double perovskites with ab initio based methodology. We calculated the local properties such as crystal field levels, vibronic coupling, and
magnetic moments, by using state-of-the-art post Hartree-Fock method. The JT stabilization for these ions is obtained weak to intermediate compared to the
frequency of the local active vibration. This implies either the absence or a dynamical character of JT effect, explaining the absence of static JT distortions.
The influence of the dynamical JT effect on local magnetic properties will be presented.
G1.00251 Soft X-ray absorption spectroscopy and magnetic circular dichroism study of valence
and spin states of half-metallic CrO2 nanorods , SEUNGHO SEONG, J.-S. KANG, D.H. KIM, EUNSOOK LEE, HYUN WOO
KIM, Department of Physics, The Catholic University of Korea, SOONCHIL LEE, Department of Physics, KAIST, JOONGHOE DHO, Department of Physics,
Kyungpook National University Half-metallic ferromagnetic CrO2 , with the Curie temperature TC 390 K, is very interesting because most of the transition
metal oxides are antiferromagnetic insulators. It has been proposed 1 that the metallic ferromagnetism in CrO2 originates from the oxygen-mediated double
exchange interaction between mixed-valent Cr ions, caused by self-doping. But this issue is controversial.2 We have investigated the valence and spin states in
CrO2 nanorods by employing soft X-ray absorption spectroscopy (XAS) and soft X-ray magnetic circular dichroism (XMCD). The valence states of Cr ions are
found to be Cr3+ -Cr4+ mixed-valent at the surfaces, but nearly Cr4+ in the bulk. The temperature-dependent XMCD intensity is observed, in agreement with
the bulk TC . We will discuss the electronic structure and its half-metallic ferromagnetism in CrO2 .
1 M. A. Korontin et al., Phys. Rev. Lett. 80, 4305 (1998).

2 J. H. Shim et al., Phys. Rev. Lett. 99, 057209 (2007).
G1.00252 The Kondo Temperature of Two-dimensional Electron Gas with Rashba Spin-
orbit Coupling , LIANG CHEN, North China Electric Power University We use the Hirsch-Fye quantum Monte Carlo method to study the
single magnetic impurity problem in two-dimensional electron gas with Rashba spin-orbit coupling. We calculate the spin susceptibilities for different spin-orbit
couplings, different Hubbard interactions, and different chemical potentials. The Kondo temperatures for different parameters are estimated by fitting the
universal curves of spin susceptibilities. We find that the Kondo temperature is almost a linear function of the Rashba spin-orbit energy when the chemical
potential is close to the edge of the conduction band, and when the chemical potential is far away from the band edge, the Kondo temperature is independent of
the spin-orbit coupling. These results demonstrate that, for single impurity problem in this system, the most important reason to alter the Kondo temperature
is the divergence of density of states near the band edge, and the divergence is induced by the spin-orbit coupling.
G1.00253 11 B Pulsed NMR Study of DyNi2 B2 C Single Crystals , MOOHEE LEE, SE-GEUN KWON, KIHYEOK
KANG, Konkuk University, Republic of Korea, BEONGKI CHO, Gwangju Institute of Science and Technology, Republic of Korea DyNi2 B2 C is the only com-
pound in the RNi2 B2 C (R = rare-earth) series where superconductivity at Tc 6.2 K coexists with the antiferromagnetic ordering below the Nel temperatureTN
10.3 K. 11 B pulsed NMR measurements were performed at 8.0056 T to investigate the local electronic structures and 4f spin dynamics of DyNi2 B2 C powders
and single crystals. The spectrum for the single crystal showed three narrow resonance peaks at 295 K due to the nuclear Zeeman splitting of a nuclear spin
I = 3/2 with quadrupolar perturbation. The 11 B NMR Knight shift of the single crystal was very large and highly anisotropic at K = 0.60% and +0.27%
for the fields parallel and perpendicular, respectively, to the c-axis at 295 K. Considering the anisotropy of the Knight shift, we were able to simulate the 11 B
NMR power pattern that agreed well with the measured spectrum. The linewidth was also large and anisotropic, and the linewidth value increased rapidly at
low temperatures. The 11 B NMR shift and linewidth were found to be proportional to the magnetic susceptibility, indicating that the hyperfine field at the B
site originates from the 4f spins of Dy. Above TN , the values for 1/T1 and 1/T2 were very large, showing slight increases at low temperatures. Below TN , the
values of 1/T1 and 1/T2 were suppressed significantly because of the slowing of the 4f spin fluctuation. This confirmed the huge change in Dy 4f spin dynamics
across the antiferromagnetic transition.
G1.00254 Site specific physics in RT5 (R = rare earths and T = transition metals) materials1 ,
DURGA PAUDYAL, Ames Laboratory, Iowa State University, Ames, IA 50011 Most of RT5 compounds form in hexagonal CaCu5 -type structure with three
non-equivalent sites: R (1a), T (2c), and T (3g). R atoms sit in the middle of the T (2c) hexagonal layers. Advanced density functional theory calculations
including on-site electron correlation and spin orbit coupling show crystal field split localized R 4f states, which are responsible for the large part of the magnetic
anisotropy exhibited by these systems. In addition, the hexagonal T (2c) layers help enhancing the magnetic anisotropy. Partially quenched R 4f orbital
moment is the origin of magnetic anisotropy which also helps enhancing magnetic moment. The interchange of T sites by other transition metals and the
partial substitution of R atoms by transition metals could optimize needed magnetic moment and magnetic anisotropy by forming a complex geometry structure
favoring permanent magnetic properties.
1 This research is supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy
Efficiency and Renewable Energy, Advanced Manufacturing office.
G1.00255 Spin wave propagation in perpendicular magnetized 20 nm Yttrium Iron Garnet

with different antenna design , JILEI CHEN, TOBIAS STUECKLER, YOUGUANG ZHANG, WEISHENG ZHAO, HAIMING YU, Fert Beijing
research institute, School of electronic and information engineering, BDBC, Beihang University, Beijing, China, HOUCHEN CHANG, TAO LIU, MINGZHONG
WU, Department of Physics, Colorado State University, Fort Collins, CO, United States, CHUANPU LIU, ZHIMIN LIAO, DAPENG YU, State Key Laboratory
for Mesoscopic Physics and Electron Microscopy Laboratory, School of Physics, Peking University, Beijing, China, FERT BEIJING RESEARCH INSTITUTE
TEAM, COLORADO STATE UNIVERSITY TEAM, PEKING UNIVERSITY COLLABORATION Magnonics offers a new way to transport information using
spin waves free of charge current and could lead to a new paradigm in the area of computing. Forward volume (FV) mode spin wave with perpendicular
magnetized configuration is suitable for spin wave logic device because it is free of non-reciprocity effect. Here, we study FV mode spin wave propagation in
YIG thin film with an ultra-low damping. We integrated differently designed antenna i.e., coplanar waveguide and micro stripline with different dimensions. The
k vectors of the spin waves defined by the design of the antenna are calculated using Fourier transform. We show FV mode spin wave propagation results by
measuring S12 parameter from vector network analyzer and we extract the group velocity of the FV mode spin wave as well as its dispersion relations.
G1.00256 Theoretical Investigation of Anisotropic Damping in Exchange Bias Systems1 , ALISON

FARRAR, JAMILEH BEIK MOHAMMADI, TIM MEWES, CLAUDIA MEWES, University of Alabama An accurate description of the magnetization dynamics
of exchange bias systems is essential for further development of computer read heads and STT-MRAM. There have been several theoretical predictions of an
anisotropic Gilbert damping tensor [1], influenced by the symmetry of the crystal structure, in place of the scalar Gilbert damping parameter in the Landau-
Lifshitz-Gilbert equation of motion. However, experimental confirmation is difficult as the anisotropy of the damping parameter is expected to be small for single
crystals. We follow up on our experimental discovery of a strong unidirectional contribution to the relaxation of exchange bias systems [2] by implementing an
anisotropic damping tensor in our Matlab-based micromagnetics code M3. We present results for a damping tensor with unidirectional anisotropy with respect
to the instantaneous orientation of the magnetization. References: 1. K. Gilmore et al. Phy. Rev. B, 81, 174414 (2010) and references therein. 2. T. Mewes
et al. IEEE Magn. Lett. 1, 3500204 (2010).
1 NSF-CAREER No 1452670 and 0952929, UA Computer-Based Honors Program
G1.00257 Oxygen control of perpendicular magnetic anisotropy and spin-orbit torques in

Ta/ CoFeB/ MgO trilayer , HARSHA KANNAN, YUNPENG CHEN, KEVIN HAUGHEY, JOHN XIAO, Univ of Delaware Current-
induced magnetization switching allows the integration of magnetic capabilities into electric circuits. The spin-orbit interaction in heavy-metal/ferromagnetic
heterostructures are of profound interest, since they provide an efficient way to manipulate the magnetization, via strong current driven spin orbital torques
(SOTs). Materials possessing perpendicular magnetic anisotropy (PMA) are the preferred choice for the fabrication of memory devices since its magnetization can
be switched with a small current density. Here we present the Oxygen control of perpendicular magnetic anisotropy of Ta/ CoFeB/ MgO, which is accomplished
by fabricating a thin wedge layer of Al on top of the MgO layer followed by oxidation in Oxygen plasma. Thinner end of the Al wedge will be over oxidized and
the thicker end will be under oxidized, hence degree of oxidation varies from thinner to the thicker end. This in effect provides a means to control the Oxygen
content at the CoFeB/ MgO interface and to control the perpendicular magnetic anisotropy. We will further discuss the dependence of SOTs, measured with
adiabatic harmonic Hall technique on varying PMA.
G1.00258 Ferromagnetic resonance investigation of relaxation in IrMn/CoFe bilayers1 , JAMILEH
BEIK MOHAMMADI, JOSHUA JONES, SOUMALYA PAUL, BEHROUZ KHODADADI, CLAUDIA MEWES, TIM MEWES, The University of Alabama,
CHRISTIAN KAISER, Western Digital Although the exchange bias effect has been known for 60 years, it still remains a very active field of research. Studying
magnetization dynamics and relaxation mechanisms in exchange bias systems is particularly important due to technological applications such as in read-heads.
Here we report on our studies of the magnetic anisotropies and magnetization relaxation in IrMn(6nm)/CoFe(t) systems. We have observed a very strong
interface energy of the exchange bias effect in these samples. Furthermore, a strong perpendicular anisotropy and a small in-plane uniaxial anisotropy are
observed in these systems. Moreover, in-plane angle dependent ferromagnetic resonance data suggests that the common analytical model cannot fully describe
the anisotropies in these systems. Instead, a numerical approach needs to be used to minimize the energy and investigate the anisotropies in these systems. We
observe a strong unidirectional relaxation in these samples, which for thin films is dominated by two magnon scattering. However, our data also indicates the
presence of an additional unidirectional contribution to the relaxation not caused by two magnon scattering.
1 NSF CAREER 0952929 and NSF CAREER 1452670
G1.00259 Unusual Magnetic Behavior in BaMn2 Sb2 1 , RAMAKANTA CHAPAI, ZHENYU DIAO, RONGYING JIN,
Louisiana State University We have performed experimental investigation on magnetic properties of BaMn2 Sb2 single crystals grown using the flux method.
X-ray diffraction measurements show that BaMn2 Sb2 forms the ThCr2 Si2 -type tetragonal structure at room temperature. Single crystal neutron diffraction
refinement indicates the G-type antiferromagnetic (AFM) ordering below TN . However, the transition temperature TN is strongly sample dependent, varying
from 280 K to 800 K. At a fixed temperature and magnetic field, the DC magnetization is also strongly time dependent. These results indicate that the magnetic
properties of BaMn2 Sb2 are extremely sensitive to sample and measurement history. Possible origins will be discussed.
1 This work was supported by DoE through DE-SC0012432 and DE-SC0016315.
G1.00260 Micromagnetic Study of Vortex Core Motion driven by Thermal Spin Transfer
Torque1 , TIM MEWES, JACLYN SCHILLINGER, CLAUDIA MEWES, MINT Center / Department of Physics and Astronomy, University of Alabama,
Tuscaloosa, Alabama 35487, USA, MICHAEL VOGEL, CHRISTIAN BACK, Institut fr Experimentelle und Angewandte Physik, Universitt Regensburg, Univer-
sittsstrae 31, 93053 Regensburg, Germany We report on micromagnetic investigations of the magnetization dynamics for vortex core structures within a thin
square film of permalloy, using our finite element code M3. We have studied the dependence of the vortex motion on the temperature gradient, lateral sample
dimensions and thicknesses, as well as the influence of the Landau-Lifshitz-Gilbert damping parameter on the resulting vortex motion. To further analyze our
numerical results of the gyrotropic motion we use an analytic solution of the Thiele equation, which has been expanded by Thiaville et al. to include a spin
polarized current density. We show that the final core deflection depends on the Landau Lifshitz Gilbert damping parameter only in second and higher orders.
However, the eigenfrequency of the free vortex motion is in leading order proportional to this parameter, which becomes important for vortex motions driven by
a series of heat pulses. Our results indicate that materials with a low Gilbert damping parameter will lead to a larger amplitude vortex core motion in case one
utilizes heat pulses to generate spin torque to resonantly excite it.
1 DFG priority program 1538, NSF CAREER 0952929, and NSF CAREER 1452670.
G1.00261 Structural and magnetic properties of inverse Heusler alloys Mn2 CoZ ( Z=
Ga,Ge,Sb) , SAID BAKKAR, ANIL ARYAL, STEPHEN HOFER, DIPANJAN MAZUMDAR, Southern IL Univ-Carbondale Heusler compounds are
probably the single biggest family of half-metals (100% spin-polarized at the Fermi Level) and most promising for spintronic device applications. Many newer
half-metallic full Heusler compounds in their L21 form are predicted from ab-initio calculations. The inverse Heusler alloys (Y2 XZ) are interesting in this respect,
and also predicted to be stable. Experimentally, we successfully prepared arc-melt samples of Mn2 CoZ (Z=Ga,Ge,Sb). We study the structural and magnetic
properties of inverse Heusler alloys using X-ray diffraction (XRD) and SQUID and VSM magnetometry. We found that these alloys are single phase after
annealing at 500 C0 for 48 hours with single- grain microstructure. Energy dispersive spectroscopy measurements is also conducted to verify the composition of
these alloys. Their ordering properties with respect to L21 structure and other possible orientations (C1b for instance) will be discussed in this presentation.
G1.00262 Magnetic properties of the layered III-VI diluted magnetic semiconductor

Ga1xFexTe , THOMAS PEKAREK, P.S. EDWARDS, T.L. OLEJNICZAK, J. GARNER, Physics, U. of North FL, C. LAMPROPOULOS, Chem-
istry, U. of N. FL, I. MIOTKOWSKI, A.K. RAMDAS, Physics, Purdue U., PHYSICS, U. OF N. FL COLLABORATION, CHEMISTRY, U. OF N. FL
COLLABORATION, PHYSICS, PURDUE U. COLLABORATION Magnetic properties of single crystalline Ga1-xFexTe (x = 0.05) have been measured. GaTe
and related layered III-VI semiconductors exhibit a rich collection of important properties for THz generation and detection. The magnetization versus field
for an x = 0.05 sample deviates from the linear response seen previously in Ga1-xMnxSe and Ga1-xMnxS and reaches a maximum of 0.68 emu/g at 2 K in
7 T. The magnetization of Ga1-xFexTe saturates rapidly even at room temperature where the magnetization reaches 50% of saturation in a field of only 0.2
T. In 0.1 T at temperatures between 50 and 400 K, the magnetization drops to a roughly constant 0.22 emu/g. In 0 T, the magnetization drops to zero
with no hysteresis present. The data is consistent with Van-Vleck paramagnetism combined with a pronounced crystalline anisotropy, which is similar to that
observed for Ga1xFexSe. Neither the broad thermal hysteresis observed from 100-300 K in In1xMnxSe nor the spin-glass behavior observed around 10.9 K
in Ga1xMnxS are observed in Ga1xFexTe. Single crystal x-ray diffraction data yield a rhombohedral space group bearing hexagonal axes, namely R3c. The
unit cell dimensions were a = 5.01 A, b = 5.01 A, and c = 17.02 A, with alpha = 90*, Beta = 90*, and gamma = 120* giving a unit cell volume of 369 A3.
G1.00263 Voltage Controlled Perpendicular Magnetic Anisotropy.1 , NICHOLAS NOVIASKY, ILDAR SABIRI-
ANOV, State University of New York at Oswego, SHI CAO, XIAOZHE ZHANG, ANDREI SOKOLOV, EUGENE KIRIANOV, PETER DOWBEN, University of
Nebraska at Lincoln, CAROLINA C. ILIE, State University of New York at Oswego, UNIVERSITY OF NEBRASKA AT LINCOLN TEAM, STATE UNIVERSITY
OF NEW YORK AT OSWEGO COLLABORATION Here we report the voltage controlled perpendicular magnetic anisotropy of a multilayer stack composed
of P-type silicon substrate/ Gd2O3/ Co/ Pt grown by pulsed laser deposition (PLD) under ultra-high vacuum conditions. For examination of the voltage
effect on magnetic properties of the samples, we performed magneto optical Kerr effect (MOKE) measurements. The results show a clear inverse relationship
between voltage and coercivity. The exchange of oxygen ions which occurs at the interface between gadolinium oxide and cobalt may increase the cobalt oxide
concentration within the optical interface layer. One potential application for this research could be the creation of a voltage controlled magnetic tunneling
junction memory storage device. Proper implementation may be able to combine non-volatility with higher areal densities and low power consumption.
1 NSF Research Experience for Faculty and Students at Undergraduate Institutions Program, UNL- MRSEC
G1.00264 Crystalline Electric Field Effect in Ho1x Dyx Ni2 B2 C System. , W.C. LEE, Dept. of Physics,
Sookmyung Womens Univ. We have measured magnetization curves of Ho1x Dyx Ni2 B2 C (x = 0.0, 0.1, 0.3, 0.6, 1.0) single crystals at various temperatures
with the applied magnetic fields up to 20 kG where Neel and superconducting temperatures (TN , TC ) ratio, TN /TC, varies from 0.73 to 1.66 for x= 0.0 and
1.0. All measurements show some not linear behaviors in magnetization versus applied magnetic fields at low temperature regions. From the theoretical analysis
of I4/mmm group symmetry in structure with the energy level pictures of CEF (crystalline electric field) effect of magnetization isotherms anisotropy at various
temperatures, we have obtained ground state energy states in D4h singlet 4 and first excited doublet state 5 in addition to excited 1. Current CEF energy
level analysis shows some qualitative agreement between theoretical calculation and experiments only at high magnetic fields regime, which means the interplay
between magnetism and superconductivity may be considered.
G1.00265 Spin dynamics and thermal stability in L10 FePt1 , TIANRAN CHEN, WAHIDA TOOMEY, West Chester
University Increasing the data storage density of hard drives remains one of the continuing goals in magnetic recording technology. A critical challenge for
increasing data density is the thermal stability of the written information, which drops rapidly as the bit size gets smaller. To maintain good thermal stability
in small bits, one should consider materials with high anisotropy energy such as L10 FePt. High anisotropy energy nevertheless implies high coercivity, making
it difficult to write information onto the disk. This issue can be overcome by a new technique called heat-assisted magnetic recording, where a laser is used to
locally heat the recording medium to reduce its coercivity while retaining relatively good thermal stability. Many of the microscopic magnetic properties of L10
FePt, however, have not been theoretically well understood. In this poster, I will focus on a single L10 FePt grain, typically of a few nanometers. Specifically, I
will discuss its critical temperature, size effect and, in particular, spin dynamics in the writing process, a key to the success of heat-assisted magnetic recording.
1 WCU URF16
G1.00266 Investigation of Barium Ferrite, Searching for Soft Magnetic Materials in High Fre-
quency Applications1 , SHUANG WU, MINT Center, The University of Alabama, Tuscaloosa, AL, USA, ISAO KANADA, Materials Development
Center, TDK Corporation, Narita, Chiba, Japan, TIM MEWES, CLAUDIA MEWES, GARY MANKEY, MINT Center, The University of Alabama, Tuscaloosa,
AL, USA, YUSUKE ARIAKE, Materials Development Center, TDK Corporation, Narita, Chiba, Japan, TAKAO SUZUKI, MINT Center, The University of
Alabama, Tuscaloosa, AL, USA Soft ferrites have been extensively and intensively applied for high frequency device applications. Among them, Ba-ferrites
substituted by Mn and Ti are particularly attractive as future soft magnetic material candidates for advanced high frequency device applications. However, very
little has been known as to the intrinsic magnetic properties, such as damping parameter, which is crucial to develop high frequency devices. In the present
study, much effort has been focused on fabrication of single crystal Ba-ferrites and measurements of damping parameter by FMR. Ba-ferrite samples consisted of
many grains with various sizes have been prepared. The saturation magnetization and the magnetic anisotropy field of the sample are in reasonable agreement
with the values in literature. The resonances positions in the FMR spectra over a wide frequency range also comply with theoretical predictions. However, the
complex resonance shapes observed makes it difficult to extract dynamic magnetic property. Possible reasons are the demagnetization field originating from
irregular sample shape or existence of multiple grains in the samples.
1 S.W. acknowledges the support under the TDK Scholar Program.
G1.00267 Triangular Nanomagnet Magnetization switching dynamics. , MADISON HANBERRY, KASUNI

NANAYAKKARA, Georgia State University, Atlanta, GA, IVAN VASILEVSKIY, National Research Nuclear University MEPhI, Moscow, Russia, ALEXANDER
KOZHANOV, Georgia State University, Atlanta, GA Single domain nanomagnets are essential for magnetic memory and non-volatile logic applications.
Configurational anisotropy defines Y or buckle magnetization ground states in triangular nanomagnets. In this work we investigate the magnetization
switching dynamics of a triangular nanomagnet numerically and experimentally. Bar magnets with coercivity lower than that of the triangle dipolarly coupled to
its vertices were used to manipulate the local magnetization of that triangles vertices. We demonstrate that magnetization ground states can be manipulated by
controlling the local magnetization within these vertices. The switching dynamics is defined by the configurational anisotropy and undergoes through counter-
clockwise macrospin rotation. Equilateral concave triangles measuring 50-500nm a side were coupled to bar magnets, and both were defined by electron beam
lithography followed by a lift-off process. A uniform external field was used to selectively switch the triangle vertices with use of engineered dipolarly coupled bar
magnets. Magnetic force microscopy was used to image magnetization before and after switching processes within each nanomagnet. The investigated triangle
switching dynamics is assessed for use in non-volatile logic applications.
G1.00268 Multiple relaxation times in single-molecule magnets , LIVIU CHIBOTARU, LE TUAN ANH HO, KU
Leuven Multiple relaxation times detected in the ac magnetic susceptibility of several single-molecule magnets have been always assigned to extrinsic factors,
such as nonequivalent magnetic centers or effects of intermolecular interactions in the crystal. By solving quantum relaxation equations, we prove that the
observed multiple relaxation times can be of intramolecular origin and can show up even in single-ion metal complexes 1 . For the latter a remarkably good
description of the coexistent two relaxation times is demonstrated on several experimental examples. This proves the relevance of the intramolecular mechanism
of multiple relaxation times in such systems, which is even easier justified in polynuclear magnetic complexes.
1 L. T. A. Ho and L. F. Chibotaru, Phys. Rev. B 94, 104422 (2016)
G1.00269 Discrete Spin Vector Approach for Monte Carlo-based Magnetic Nanoparticle Sim-
ulations. , ALEXANDER SENKOV, JUAN PERALTA, RAHUL SAHAY, Department of Physics, Central Michigan University The study of magnetic
nanoparticles has gained significant popularity due to the potential uses in many fields such as modern medicine, electronics, and engineering. To study the
magnetic behavior of these particles in depth, it is important to be able to model and simulate their magnetic properties efficiently. Here we utilize the
Metropolis-Hastings algorithm with a discrete spin vector model (in contrast to the standard continuous model) to model the magnetic hysteresis of a set of
protected pure iron nanoparticles. We compare our simulations with the experimental hysteresis curves and discuss the efficiency of our algorithm.
G1.00270 Magnetism and structure of a half-metallic Heusler compound Co-Mn-Cr-Si1 , YUNG

HUH, SWARANGI JOSHI, SANMATI JAIN, OJAS PATHAK, PARASHU KHAREL, Department of Physics, South Dakota State University, Brookings, SD
57007 Half metallic ferromagnetic Heusler compounds have a potential in the development of spintronic devices for its high spin polarization at the Fermi
level and lattice structure compatibility. Heusler compounds based on cobalt are considered a good candidate for room temperature half-metals due to their
high Curie temperature. Co2 CrSi is one of such predicted half-metal, but it is meta-stable and difficult to synthesize in the desired crystal structure. We have
successfully synthesized a Heusler compound Co2 Mn0.5 Cr0.5 Si by using arc melting and rapid quenching followed by thermal treatment under high vacuum to
control any parasitic contamination. Crystal X-ray diffraction pattern shows the samples crystallize in a cubic Heusler structure with some degrees of structural
disorder. Curie temperatures of the prepared samples are observed well beyond room temperature near 900 K. Magnetic anomalies present in as-prepared samples
are cleared, and its magnetic properties are improved by thermal treatment.
1 This research is supported by Academic and Scholarly Excellence Funds, and Research/Scholarship Support Fund, South Dakota State University
G1.00271 Investigation of Anisotropic Bonded Magnets in Permanent Magnet Machine
Applications1 , H.A. KHAZDOZIAN, Ames Laboratory, S.K. MCCALL, Lawrence Livermore National Laboratory, M.J. KRAMER, Ames Labora-
tory, M.P. PARANTHAMAN, Oak Ridge National Laboratory, I.C. NLEBEDIM, Ames Laboratory Rare earth elements (REE) provide the high energy
product necessary for permanent magnets, such as sintered Nd2 Fe14 B, in many applications like wind energy generators. However, REEs are considered critical
materials due to risk in their supply. To reduce the use of critical materials in permanent magnet machines, the performance of anisotropic bonded NdFeB
magnets, aligned under varying magnetic field strength, was simulated using 3D finite element analysis in a 3MW direct-drive permanent magnet generator
(DDPMG), with sintered N42 magnets used as a baseline for comparison. For direct substitution of the anisotropic bonded magnets, approximately 85% of
the efficiency of the baseline model was achieved, irrespective of the alignment field. The torque and power generation of the DDPMG was not found to vary
significantly with increase in the alignment field. Finally, design changes were studied to allow for the achievement of rated torque and power with the use of
anisotropic bonded magnets, demonstrating the potential for reduction of critical materials in permanent magnets for renewable energy applications.
1 This work was supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy
Efficiency and Renewable Energy, Advanced Manufacturing Office.
G1.00272 Quadruple Cone Coil with improved focality than Figure-8 coil in Transcranial
Magnetic Stimulation1 , PRIYAM RASTOGI2 , Department of Electrical and Computer Engineering, Iowa State University, Ames, Iowa 50011,
USA, ERIK G. LEE, Department of Psychiatry, Massachusetts General Hospital, Harvard Medical School, Charlestown, Massachusetts 02129, USA, RAVI
L. HADIMANI, Department of Mechanical and Nuclear engineering, Virginia Commonwealth University, Richmond, Virginia 23284, USA, DAVID C. JILES,
Department of Electrical and Computer Engineering, Iowa State University, Ames, Iowa 50011, USA Transcranial Magnetic Stimulation (TMS) is a non-
invasive therapy which uses a time varying magnetic field to induce an electric field in the brain and to cause neuron depolarization. Magnetic coils play an
important role in the TMS therapy since their coil geometry determines the focality and penetrations depth of the induced electric field in the brain. Quadruple
Cone Coil (QCC) is a novel coil with an improved focality when compared to commercial Figure-8 coil. The results of this newly designed QCC coil are compared
with the Figure-8 coil at two different positions of the head - vertex and dorsolateral prefrontal cortex, over the 50 anatomically realistic MRI derived head
models. Parameters such as volume of stimulation, maximum electric, area of stimulation and location of maximum electric field are determined with the help
of computer modelling of both coils. There is a decrease in volume of brain stimulated by 11.6 % and a modest improvement of 8 % in the location of maximum
electric field due to QCC in comparison to the Figure-8 coil.
1 The Carver Charitable Trust and The Galloway Foundation

2 This abstract is replacing MAR17-2016-006885.
G1.00273 Effects of Rare-Earth Doping on the Martensitic Transition Temperatures and Mag-
netocaloric and Transport Properties of Ni50 Mn35 Sn15 Alloys1 , ANIL ARYAL, ABDIEL QUETZ, SUDIP PANDEY,
SIU-Carbondale, TAPAS SAMANTA, LSU, Baton Rouge, LA, IGOR DUBENKO, DIPANJAN MAZUMDAR, SIU-Carbondale, PEGGY HILL, SEMO, Cape
Girardeau, SHANE STADLER, LSU, Baton Rouge, LA, NAUSHAD ALI, SIU-Carbondale The structural, magnetic, magnetocaloric, and transport properties
of rare-earth (R) doped Ni49 Sm Mn35 Sn15 and Ni49 PrMn35 Sn15 Heusler alloys have been studied by room temperature XRD and magnetization measurements.
The studied compounds show a cubic L21-type structure at room temperature. The substitution of R = Sm and Pr for Ni in Ni50 Mn35 Sn15 resulted in the
shifting of the martensitic temperature (TM ) from 160 K (for Ni50 Mn35 Sn15 ) to 190 K (for Sm) and 212 K (for Pr). However the Curie temperature of the
austenite phase (TC ) remained unchanged (325 K). Both conventional and inverse magnetocaloric effects were observed in these compounds. The maximum
value of the positive magnetic entropy change (SM ) near TM with H = 5T was 5 J/kgK and 12 J/kgK for R = Sm and Pr, respectively. Large values of
RCP, 278 and 315 J/kg, were obtained for R = Sm and Pr, respectively. The maximum values of the magnetoresistance was found to be -18% (R= Sm) and
-30% (R=Pr) for H = 5T.
1 Acknowledgements:
This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award
No. DE-FG02-06ER46291 (SIU) and DE-FG02-13ER46946 (LSU).
G1.00274 Harmonic decomposition of magneto-optical signal from superparamagnetic Fe3O4

nanoparticles , MAARIJ SYED, Rose-Hulman Institute of Technology, CODY PATTERSON, University of Michigan, YASUSHI TAKEMURA, Yokohama
National University Superparamagnetic nanoparticles (SPNPs) are expected to play an increasingly important role in bio-imaging and therapy. These
applications rely on understanding SPNPs magnetic properties which have been successfully characterized by AC Faraday rotation (FR). AC FR is used here to
build on results presented earlier by measuring solutions of surfactant-coated magnetite nanoparticles. The setup employs a He-Ne laser, polarizing components,
a sinusoidal B-field, and a lock-in detection scheme to measure the SPNPs FR. Such a setup provides a novel, economical way of determining important magnetic
properties of SPNPs. The main intensity signal (1f) along with higher harmonics are collected and analyzed to calculate quantities such as the Verdet constant
and the magnetic moment. We hope further analysis can also reveal details of size distribution and relaxation times of SPNPs. We will present results from
samples with various concentrations as well as a particular concentration subjected to a range of B-field frequencies (between 800 Hz and 14 kHz). Findings
are compared to results from more traditional techniques like magnetic susceptibility measurements, magnetic force microscopy, etc. We will also address the
comparative advantages of this technique and its limitations.
G1.00275 SEMICONDUCTORS
G1.00276 Experimental Evidence for Quantized Vortices and Superfluidity of Semiconductor

Excitons in a Trap , ROMAIN ANANKINE , MUSSIE BEIAN, SUZANNE DANG, MATHIEU ALLOING, FRANOIS DUBIN, Univ Pierre et
Marie Curie, EDMOND CAMBRIL, KAMEL MERGHEM, CARME GOMEZ, ARISTIDE LEMAITRE, CNRS, INSTITUT DES NANOSCIENCES DE PARIS
COLLABORATION, LABORATOIRE DE PHOTONIQUE ET NANOSTRUCTURES COLLABORATION Semiconductor excitons are electron-hole pairs
bound by Coulomb attraction. Composed by two fermions, excitons undergo Bose-Einstein condensation (BEC) in an original fashion. Combescot et al. showed
that quantum statistics leads to a grey condensate made by a dominant fraction of dark excitons coherently coupled to a weaker population of bright excitons.
Thus, the condensate emits a weak coherent photoluminescence (PL) that can be experimentally used to probe the phase coherence of this grey condensate.
Recently, we have reported the first signatures for a grey condensate signaled by the macroscopic spatial coherence of a confined dark gas of excitons, below a
critical temperature of 1K.
The PL radiated by the grey condensate is strongly inhomogeneous spatially. Dark spots are identified in the emission profile, signaling the local damping of
bright excitons by over 50%. Using spatial interferometry, we reveal that the dark spots observed in a grey condensate are quantized vortices with a phase
singularity of the coherent PL emission due to a 2 phase winding around the core of one quantized vortex. We then discuss the role of disorder for the
localization and the formation of vortices across BEC of excitons.
G1.00277 Artificial gravity field, astrophysical analogues, and topological phase transitions in
strained topological semimetals , ZHIMING YU, Singapore University of Technology and Design, SHAN GUAN, YUGUI YAO, Beijing
Institute of Technology, SHENGYUAN YANG, Singapore University of Technology and Design Effective gravity and gauge fields are emergent properties
intrinsic for low-energy quasiparticles in topological semimetals. Here, taking two Dirac semimetals as examples, we demonstrate that applied lattice strain
can generate warped spacetime, with fascinating analogues in astrophysics. Particularly, we study the possibility of simulating black-hole/white-hole event
horizons and gravitational lensing effect. Furthermore, we discover strain-induced topological phase transitions, both in the bulk materials and in their thin
films. Especially in thin films, the transition between the quantum spin Hall and the trivial insulating phases can be achieved by a small strain, naturally
leading to the proposition of a novel piezo-topological transistor device. Our result not only bridges multiple disciplines, revealing topological semimetals as a
unique table-top platform for exploring interesting phenomena in astrophysics and general relativity; it also suggests realistic materials and methods to achieve
controlled topological phase transitions with great potential for device applications.
G1.00278 Canted coherent spin states in p-Si.1 , SANDEEP KUMAR, PAUL LOU, Univ of California - Riverside The spin
waves or magnons are collective excitations of spins in magnetically ordered materials. Spin waves are considered to be the prime candidates for future energy
efficient spintronics and magnonics devices. In the absence of magnetic order, the spin transport is believed to be diffusive and spin waves are not expected to
exist in non-magnetic semiconductors. Here we present the first experimental proof of spin injection induced spin waves in non-magnetic p-Si. The thermally
driven spin injection, also called spin-Seebeck tunneling, leads to non-equilibrium spin accumulation in p-Si. We propose that collective spin excitations or
spin waves ensue in the non-magnetic materials due to non-equilibrium spin accumulation when the specimen dimension (p-Si specimen thickness of 2 m)
is smaller than the spin-diffusion length. The spin excitations are confirmed from magneto-thermal transport measurement showing hysteretic thermal spin
crossover behavior.
1 S. Kumar gratefully acknowledges the support from the National Science Foundation, USA (Grant no CMMI 1550986)
G1.00279 Temperature-Dependent Photoconductivity Responce and Band Gap Variation of

Tl2 In2 S3 Se Layered Single Crystals , IPEK GLER, ankaya University, NIZAMI GASANLY, Middle East Technical University, MARIANNA
AMBRICO, CNR-Istituto di Metodologie Inorganiche e dei Plasmi-UOS di Bari,, TERESA LIGONZO, Bari University Temperature variation of indirect band
gap of Tl2 In2 S3 Se layered single crystals were obtained by means of absorption and photoconductivity measurements. The temperature coefficient of 7.1
104 eV/K from absorption measurements in the temperature range of 10300 K in the wavelength range of 5201100 nm and 5.0 104 eV/K from PC
measurements in the temperature range of 132291 K in the wavelength range of 443620 nm upon supplying voltage V = 80 V were obtained. From the
analysis of dark conductivity measurements in the temperature range of 150300 K, conductivity activation energy was obtained as 0.51 eV above 242 K. The
degree of the disorder, the density of localized states near Fermi level, the average hopping distance and average hopping energy of Tl2 In2 S3 Se crystals were
found as, 1.9 105 K, Nf = 4 1020 cm3 eV1 , 29.1 A and 24.2 meV in the temperature range of 171237 K, respectively. Activation energy of hopping
conductivity at T = 171 K was obtained as 41.3 meV and the concentration of trapping states was found as 1.6 1019 cm3 .
G1.00280 Heitler-London Model for Acceptor-Acceptor Interactions in Doped Semiconductors

, KYLE CASTORIA, ADAM DURST, Hofstra Univ, R. N. BHATT, Princeton Univ The interactions between acceptors in semiconductors are often treated
in qualitatively the same manner as those between donors. Acceptor wave functions are taken to be approximately hydrogenic and the standard hydrogen
molecule Heitler-London model is used to describe acceptor-acceptor interactions. But due to valence band degeneracy and spin-orbit coupling, acceptor states
can be far more complex than those of hydrogen atoms, which brings into question the validity of this approximation. To address this issue, we develop an
acceptor-acceptor Heitler-London model using single-acceptor wave functions of the form proposed by Baldereschi and Lipari, which more accurately capture
the physics of the acceptor states. We calculate the resulting acceptor-pair energy levels and find, in contrast to the simple singlet-triplet splitting of the
hydrogen molecule, a rich ten-level energy spectrum. Our results, computed as a function of inter-acceptor distance and spin-orbit coupling strength, suggest
that acceptor-acceptor interactions can be qualitatively different from donor-donor interactions, and should therefore be relevant to the magnetic properties of
a variety of p-doped semiconductor systems.
G1.00281 Tunable optical properties of ZnCdTe2x Sex (x = 0.625) chalcopyrite for photo-
voltaics; a mBJLDA approach 1 , MANISH K. KASHYAP, D. PAUDYAL, B. N. HARMON, Ames Laboratory, U.S. Department of Energy,
Iowa State University, Ames, Iowa 50011-3020 In the present study, we have performed ab-initio simulations of sp-element defect in ZnCdTe2x Sex (x
=0.625) chalcopyrite to check the tuning of band gap as compared to the pristine case. The exchange and correlation (XC) effects are taken into account by an
orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA) for these calculations. The calculated energy
band structures show a direct band gap at the point in the brillouin zone for the pristine as well as the defected case and the band gap decreases with inclusion
of sp-disorder. The imaginary dielectric function predicts the optical band gap of pristine ZnCdTe2 very close to the experimental value and the results are in
reasonable agreement without applying any scissor operator. With inclusion of sp-element defect, the optical spectra is tuned to optimal region, suitable for
photovoltaics. It is apparent that mBJ functional is well suited for calculating electronic structure of pristine as well as defected ZnCdTe2 chalcopyrite.
1 MKK acknowledges financial support from UGC, India in the form of RAMAN Post-doctoral fellowship. This work at Ames Laboratory was supported
by the DOE, Office of Basic Energy Sciences, Materials Sciences Division under contract No. DE-AC02-07CH11358.
G1.00282 Theoretical study on the possibility of S doping in anatase TiO2 1 , YUTING PENG, JIAO AN,
QIMING ZHANG, Univ of Texas, Arlington Titanium dioxide (TiO2 ) is well known for its numerous and diverse applications. Usually doping is often used to
tune the properties of materials. In this work, isovalent Sulfur (S) doping in anatase TiO2 (TiO2x Sx ) was studied using the first principles method. The total
energy calculations were used to determine the defect formation energies and the chemical potential landscape with different S doping concentrations. The
results showed that anatase TiO2x Sx with concentrations x=0.0278 and 0.0625 cannot exist without the co-existence of other Ti binary compounds, such as
TiO2 , Ti2 O3 , TiS, TiS2 , and TiS3 . Moreover, other elements doped with S together to stabilize the compounds were also investigated.
1 This work is supported by the NSF SusChEM Program (Award No. DMR-1306291).
G1.00283 The effects of impurities on the structural and electronic properties1 , NATALIA CORTES,
LUIS ROSALES, PEDRO ORELLANA, Universidad Tecnica Federico Santa Mara, ANDRES AYUELA, JHON GONZALEZ, Material Physics Center and
Donostia International Physics Center In this work we explore the effects of molybdenum (Mo) and sulfur (S) atoms placed in two differents positions in
the interlayer region of MoS2 bilayer. By means density functional theory (DFT) calculations we have determinated that these impurity-atoms can be adsorbed
in the interlayer region. Structurally, this impurity atoms causes the interlayer repultion and therefore separate the layers, decoupling the bond and breacking
the equilibrium position between them. This could be used to exfoliate MoS2 layers. Adittionaly, we found that the adatoms produce impurity states in the
band gap region of MoS2 pristine bilayer. The configurations with S impurities are semiconductors without spin polarization, whereas, when Mo impurities are
located within the interlayer region, produce total spin polarization at the Fermi level.
1 N. C. aknowledge the financial support from CONICYT-Chile scolarship No. 21160844.

G1.00284 Mobility Enhancement in Buried Two-Dimensional Electron and Hole Gases by
Remote Carrier Screening , YI-HSIN SU, KUAN-YU CHOU, YEN CHUANG, Graduate Institute of Electronic Engineering, National Taiwan
University, Taipei, Taiwan, PO-YUAN CHIU, NAI-WEN HSU, Department of Electrical Engineering, National Taiwan University, Taipei, Taiwan, TZU-MING
LU, Sandia National Laboratories, Albuquerque, NM, US, JIUN-YUN LI, Graduate Institute of Electronic Engineering, National Taiwan University, Taipei,
Taiwan Buried two-dimensional electron and hole gases (2DEGs and 2DHGs) are a promising platform for solid-state quantum computation. For effective
top gating, the surface quality and its impact on the buried two-dimensional carriers are critical. We report a mobility enhancement in the buried Si 2DEG and
Ge 2DHG channels due to the remote carrier screening at the surface. An electron or hole screening layer is formed at the surface by carriers tunneling from
the buried channel to the surface, resulting in the mobility enhancement. The peak carrier mobilities of Si 2DEG and Ge 2DHG are 4 times and 2 times higher
than those without remote surface screening. Furthermore, by increasing the gate voltage, a transition from non-equilibrium to equilibrium in a two-dimensional
system due to this surface tunneling is also observed for the first time.
G1.00285 Nickel and Chromium doped ZnO: electronic, magnetic, and optical properties stud-
ied via first-principles calculations. , LUISA SCOLFARO, Texas State University, NAIARA CASTRO, Universidade Federal de Uberlandia,
PABLO BORGES, Universidade de Vicosa, RENATA LIMA, Universidade Federal de Uberlandia As one of the most important transition metal oxide semi-
conductors, ZnO has not only been widely used, in As one of the most important transition metal oxide semiconductors, ZnO has not only been widely used, in
optoelectronics, gas sensors and solar cells, but it has shown potential application for next-generation resistive nonvolatile memories. In this work, we study the
electronic and magnetic properties of Nickel and Chromium doped ZnO, as well as Ni and Cr codoped ZnO using first-principles band structure calculations,
performed within Density Functional Theory. We use the mBJ+UZn approach which allowed to better describe the electronic structure of pure zinc oxide,
providing a gap value in excellent agreement with experiment. The 3d related levels arising from the Ni and Cr impurities are found to lie close to the top of the
valence band and in the gap region, respectively, being responsible for a reduction in the ZnO bandgap. From the band structure calculations, we obtained the
real and imaginary parts of the frequency-dependent complex dielectric function for pure and doped systems. Our findings for the dielectric function, electrical
conductivity and loss function are discussed in regard to device applications. Comparisons with results on doped samples grown using hydrothermal microwave
assisted technique are performed.
G1.00286 Electrical behaviors of high purity germanium at low temperature1 , GANG YANG, KYLER
TERON KOOI, GUOJIAN WANG, HAO MEI, DONGMING MEI, Univ of South Dakota The electric behaviors of high purity germanium (HPGe) crystals at
low temperature play an important role in determining the purity level of such materials used to fabricate radiation detectors. In the present work, the temperature
dependence of electrical properties has been measured for the temperature range from 4.2o K to 100o K in two types of HPGe samples, polycrystalline crystals and
single crystals, containing different impurity concentrations. The conductivity versus the inverted temperature curves for all of samples was divided into three
distinctive temperature ranges: (a) high temperature where the conductivity increased to a maximum with decreasing temperature, (b) intermedium temperature
where the conductivity decreased proportionally with decreasing temperature, and (c) low temperature where the conductivity continued decreasing slowly with
decreasing temperature. It was also found that there was a turning point on the conductivity vs temperature curves for both types of samples. However, the
turning points for them were significantly different: 30K for single crystal samples while 60K for polycrystalline samples. We report our measurements in this
paper.
1 We acknowledge financial support from DOE EPSCor Program and the state of the South Dakota governors research center.
G1.00287 Synthesis of high quality monolayer WS2 using chemical vapor deposition.1 , YONG SOO
KIM, FARMAN ULLAH, JONG-WON YUN, CHINH TAM LE, Univ of Ulsan, KIM TEAM Monolayer tungsten dichalcogenide WS2 have addressed interest
from material scientist for new generation of optoelectronics due to thickness dependent optical properties and mechanical flexibility. Continuous monolayers
WS2 were synthesized using chemical vapor deposition (CVD) on various substrates, similar to our previous publication. By controlling growth temperature,
we could yield high quality monolayer WS2 . Optical, atomic force microscopic images and Raman scattering indicate that the film was mostly covered by
monolayer WS2 with large grain size about 50 m. Strong, direct gap emission at 636 nm with relatively small full width at half maxima and the absence of
defect-related transitions in power-dependence photoluminescence (PL) revealed the excellent quality of as-grown film in compared with CVD-grown monolayer
MoS2 . Moreover, PL intensity and energy mapping at A-exciton also shows uniformity and continuity of our films. Our results shows monolayer WS2 could be
potentially applied to optoelectronic devices such as light emission diodes/
1 Thisresearch was supported by the Priority Research Centers Program (2009-0093818), the Basic Science Research Program (2015R1D1A3A03019609),
and the Basic Research Lab Program (2014R1A4A1071686) through the National Research Foundation of Korea (NRF)
G1.00288 Ge-on-Si Materials Created by Physical Vapor Deposition , JOHN NGUYEN, YIZE STEPHANIE LI,
California State University, Bakersfield Ge nanostructures are grown on Si substrates using solid Ge sources in a compact chemical vapor deposition (CVD)
system. The surface termination of the Si substrate and the flow rate of the Ar carrier gas are found to strongly impact the morphology and structure of the
Ge nanostructures. The growth mechanism is revealed through a systematical analysis of the x-ray diffraction (XRD) patterns for samples grown under various
conditions. The morphological, structural, and optoelectronic properties of these Ge-on-Si materials will be reported.
G1.00289 Study of low-temperature resistivity minimum and Hall Effect in pulsed laser de-
posited single crystalline titanium nitride (TiN) films1 , DHANANJAY KUMAR, RAHUL PONNAM, NIKHIL MUCHA,
ABEBE KEBEDE, A.K. MAJUMDAR, North Carolina AT State Univ Titanium nitride (TiN) films were grown by a pulsed laser deposition technique using
a variety of deposition parameters such as substrate temperature, ambient gas pressure, target-substrate distance, substrate materials, etc. The TiN thin
films fabricated at temperatures in the range of 500-800 C in vacuum ambient are found to be epitaxial with (111) orientation. Low-temperature transport
properties were systemically in TiN films with different room temperature resistivities (100-500 ohm-cm) under an applied magnetic field from 0 to 5.0 T.
The temperature dependence of resistivity shows a generally minimum behavior at low temperatures (T<40 K) under various applied fields. Best fittings were
made by considering both the electron-electron (e-e) interactions in terms of T1/2 dependence and the Kondo-like spin dependent scattering in terms of ln T
dependence. The Hall measurements and data analysis have shown that the charge carriers are electron in metallic TiN films. For example, the Hall coefficient
and electron density at 300 K were found to be -6.4 105 cm3 /C and 9.7 1022 /cm3 , respectively.
1 The
authors acknowledge the financial support of the University of Nebraska-Lincoln MRSEC Center via grant number (NSF-DMR 1420645) and
NSF-MPS-DMR (Grant No. 0820521).
G1.00290 UV-Assisted Atmospheric Pressure Spatial Atomic Layer Deposition of ZnO , RAVI
RANINGA, ROBERT HOYE, JUDITH DRISCOLL, Univ of Cambridge, DEVICE MATERIALS GROUP TEAM ZnO has received much renewed interest as a
wide band gap semiconductor for its variety of applications. For certain applications, such as thin film transistors, it is important to have highly crystalline ZnO
with few defects, as a high defect concentration introduces too many charge carriers and can contribute to source-drain leakage. In this paper, we present a
new roll-to-roll process, namely UV-Assisted Atmospheric Pressure Spatial Atomic Layer Deposition, for synthesizing high quality, crystalline ZnO. Using X-ray
diffraction techniques, we show that the UV-activation of diethylzinc allows us to deposit c-axis oriented ZnO at temperatures as low as 50 C with significantly
improved crystallinity. This temperature is significant as it is below the glass transition temperature of polyethylene terephthalate (PET), a popular substrate
in the field of flexible electronics. Our new process allows us to overcome the tendency of ZnO to be amorphous when grown below 100 C. We also present the
effect of growth under UV-illumination at different wavelengths on the defect states in ZnO with the use of X-ray photoemission spectroscopy, photothermal
deflection spectroscopy and photoluminescence.
G1.00291 Fabricating Stoichiometric Vanadium Dioxide Thin Films for Modulating Light
Emission , SHAO RAN HUANG, RASHID ZIA, Brown University The near-room-temperature insulator-to-metal phase transition in vanadium dioxide
(VO2 ) can produce drastic changes in resistivity and optical constants. In the nanophotonics field, this property of VO2 is particularly attractive, because it
can be used to manipulate the local environment of light emitters. However, since vanadium exhibits a large number of stable oxides, it can be challenging to
obtain stoichiometric VO2 . Although the published literature contains many reports of optimal fabrication conditions, such parameters can vary substantially
from system to system due to differences in architecture. Here, we will present an experimental procedure for optimizing stoichiometric VO2 thin film growth
by sputtering. Temperature-dependent spectroscopic ellipsometry, x-ray-diffraction, and resistivity measurements have been used to characterize sputtered VO2
thin films. The time-domain switching behavior of VO2 has also been also investigated by pump-probe spectroscopy. Finally, building on the work of Cueff et
al., we will show how these VO2 thin films can be electrically switched to modulate light emission by erbium ions faster than their excited state lifetime.
G1.00292 Fine structure of high-power microwave-induced resistance oscillations1 , QIANHUI SHI,

MICHAEL ZUDOV, University of Minnesota, IVAN DMITRIEV, Max-Planck-Institute for Solid State Research, Ioffe Physical Technical Institute, KIRK BALD-
WIN, LOREN PFEIFFER, KEN WEST, Princeton University, JURGEN SMET, Max-Planck-Institute for Solid State Research We report on a pronounced fine
structure of microwave-induced resistance oscillations (MIRO) in an ultra-clean two-dimensional electron gas. This fine structure is manifested by additional sharp
extrema residing beside the primary ones and, according to theoretical considerations, originates from multiphoton-assisted scattering off short-range impurities.
Unique properties of the fine structure allow us to access all experimental parameters, including microwave power, and to separate different contributions to
photoresistance. Finally, we demonstrate that the fine structure can be used to quantitatively assess the correlation properties of the disorder potential.
1 Thework at the University of Minnesota was funded by the NSF Grant No. DMR-1309578. The work at Princeton University was funded by the
Gordon and Betty Moore Foundation through the EPiQS initiative Grant GBMF4420, and by the NSF MRSEC Grant DMR-1420541.
G1.00293 Lattice Thermal Conductivity of Silicon from DFTB Molecular Dynamics , YINGHUI
REN, Beijing Computational Science Research Center, TAO SUN, University of Chinese Academy of Sciences, DONG-BO ZHANG, Beijing Computational
Science Research Center Bulk and nano-structure silicons are promising building blocks for the design of future electronic devices. Understanding of their
thermal conductivity is important not only for fundamental research, but also to develop applications, e.g., thermoelectricity. However, accurate measurement
of thermal conductivity is challenging due to numerous experimental uncertainties. In this work, we develop a hybrid approach combining Born-Oppenheimer
molecular dynamics (BOMD) with lattice dynamics. This approach depicts numerically phonon quasiparticles, from which the phonon lifetime (q, ), group
velocity v(q, ) and heat capacity Cv (q, ) are extracted for each phononP
mode (q, ). With these quantities, it is straightforward to evaluate the lattice thermal
1
conductivity according to the Boltzmann transport equation, = 3V q,
v 2 (q, ) (q, )Cv (q, ) To benchmark the validity of our approach, we carry out
BOMD simulation and phonon calculation of bulk silicon using Density Functional based Tight Binding (DFTB) as implemented in the package of Trocadero.
A series of temperatures from 300 to 1600 K are considered, and a good agreement with experimental data is achieved.
G1.00294 The Anomalous de Haas-van Alphen Effect in InAs/GaSb quantum wells , JOHANNES
KNOLLE, NIGEL R. COOPER, TCM Cavendish Lab, University of Cambridge, UK The de Haas-van Alphen effect (dHvAe) describes the periodic oscillation
of the magnetisation in a material as a function of inverse applied magnetic field. It forms the basis of a well established procedure for measuring Fermi surface
properties and its observation is typically taken as a direct signature of a system being metallic. However, certain insulators can show similar oscillations of the
magnetisation from quantisation of the energies of electron states in filled bands. Recently the theory of such an anomalous dHvAe (AdHvAe) has been worked
out but so far there is no clear experimental observation. Here, we show that the inverted narrow gap regime of InAs/GaSb quantum wells is an ideal platform
for the observation of the AdHvAe. From our microscopic calculations we make quantitative predictions for the relevant magnetic field and temperature regimes,
and describe unambiguous experimental signatures.
G1.00295 Hall field-induced resistance oscillations in MgZnO/ZnO heterostructures1 , M. ZUDOV,

Q. SHI, University of Minnesota, J. FALSON, Max-Planck-Institute for Solid State Research, Y. KOZUKA, The University of Tokyo, A. TSUKAZAKI, Tohoku
University, M. KAWASAKI, The University of Tokyo, RIKEN Center for Emergent Matter Science , K. VON KLITZING, J. SMET, Max-Planck-Institute for
Solid State Research We report on a nonlinear magnetotransport study of a two-dimensional electron gas hosted in a MgZnO/ZnO heterostructure, a
recently emerged high-quality material system. We find that upon application of a sufficiently high direct current, the differential resistivity exhibits pronounced
Hall field-induced resistance oscillations (HIRO) which are well known from low magnetic field (B 0.1 T) experiments on GaAs/AlGaAs and, more recently,
Ge/SiGe quantum wells. Owing to much higher effective electron mass in our system (m? 0.3m0 , m0 is a free electron mass), we were able to observe HIRO
extending to fields above 5 T. Exclusive sensitivity of HIRO to a short-range component of the disorder potential allows us to unambiguously conclude that the
mobility of our sample is limited by large-angle scattering off impurities within or near the 2D channel.
1 The work at U of M was funded by DOE Grant No. DE-SC002567.
G1.00296 Electronic structural, optical and phonon lattice dynamical properties of pure- and
La-doped SrTiO3 , YUHUA DUAN, PAUL OHODNICKI, BENJAMIN CHORPENING, Natl Energy Technology Lab To better understand the
thermodynamic and optical behaviors of lanthanum doped strontium titanate (LSTO) with different La-doping levels at high temperature, the ab initio
thermodynamics by combining the first-principles density functional theory with lattice phonon dynamics have been employed to investigate their electronic
structures and thermodynamic evolutions versus temperatures. The results show that when doping La into STO, the band-gap is vanished as extra electron
fills into the STO conduction band. With increasing the La-doping levels, the LSTO structures become unstable with phonon soft modes. From the calculated
dielectric constant matrix of LSTO with different La-doping levels, one can see that in three cases (2La-STO, 3La-STO, 6La-STO) their diagonal elements are
not equal, which means that these crystal structures are uniaxial and anisotropic. With increasing La-doping levels, the calculated thermodynamic properties
(H, G) with reference to DFT energy of pure STO are decreased. With increasing temperature (T), the H(T) is increased while the G(T) is decreased.
G1.00297 Pressure-induced ferroelastic phase transition in SnO2 from density functional
theory1 , LEI YANG, WEILIU FAN, YANLU LI, LEI WEI, XIAN ZHAO, Shandong University We studied the high-pressure ferroelastic transition
of rutile- to CaCl2 -type SnO2 within density functional theory and Landau free energy theory. Softening mechanism of B1g mode (order parameter Q) and the
coupling mechanism between the soft B1g mode and the soft transverse acoustic (TA) mode (strain ) are clarified by calculating Landau energy map around
the ground state. It is found that the Sn-O-Sn bending induced soft B1g mode effectively reduces the excess energy increase caused by bond stretching, which
however always leads to SnO6 octahedral distortion. The octahedral distortion is subsequently minimized by lattice distortion strain , which interacts with the
soft B1g mode to further increase the stability of system.
1 Funding from National Natural Science Foundation of China (Grant Nos. 51172127 and 91022034) are acknowledged.
G1.00298 Nano-scale displacement sensing based on van der Waals interaction.1 , LIN HU, Beijing
Computational Science Res Ctr, UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA COLLABORATION We propose that a nano-scale displacement
sensor with high resolution for weak-force systems can be realized based on vertically stacked two-dimensional (2D) atomic corrugated layer materials bound
through van der Waals (vdW) interactions. Using first-principles calculations, we found that the electronic structure of bi-layer blue phosphorus (BLBP) vary
appreciably with the lateral and vertical interlayer displacements. The variation of the electronic structure due to the lateral displacement is attributed to the
change in the interlayer distance dz induced by atomic layer corrugation, which is in a uniform picture with vertical displacement. Despite the different stacking
configurations of BLBP, we find that the change of the in-direct band gap is proportional to d2 z . Further, this dz
2
dependence is found to be applicable
to other graphene-like corrugated bi-layer materials such as MoS2 . BLBP represents a large family of bi-layer 2D atomic corrugated materials for which the
electronic structure is sensitive to the interlayer vertical and lateral displacement, and thus could be used for nano-scale displacement sensor. This can be done
by monitoring the tunable electronic structure using absorption spectroscopy.
1 This
work is supported by National Key Basic Research Program (2011CB921404), by NSFC (21421063, 11322434), by CAS (XDB01020300), and by
USTCSCC, SC-CAS, Tianjin, and Shanghai Supercomputer Centers. We thank Dr. Wissam A. Saidi for useful discussions.
G1.00299 Magnetization of a magnetic quantum structure1 , NAMMEE KIM, DAE-HAN PARK, Soongsil University
The energy dispersion and magnetization of a modified magnetic dot are investigated numerically. The effects of an additional electrostatic potential,
magnetic fields non-uniformity, and the Zeeman spin splitting are studied. The modified magnetic quantum dot is a magnetically formed quantum structure
which has different magnetic fields inside and outside the dot. The additional electrostatic potential prohibits the ground-state angular momentum transition
in the energy dispersion as a function of the magnetic field inside the dot and provides the oscillation of the magnetization as a function of the chemical
potential energy. The magnetic fields non-uniformity has smoothen the shape of magnetization. The Zeeman spin splitting produces additional peaks on the
magnetization.
1 Korean NRF, NRF-2015R1D1A 1A01058031
G1.00300 Strain effects in the electronic structure of CrN1 , TOMAS ROJAS, SERGIO E. ULLOA, Ohio University
Chromium nitride (CrN) has a promising future for its resistance to corrosion and hardness, and fascinating magnetic and electronic properties. CrN
presents a phase transition in which the crystal structure, magnetic ordering, and electronic properties change at a (Neel) temperature 280K. Thin films from
different groups exhibit varied conductance behavior at low temperature. We have performed ab initio calculations using the LSDA+U method, and estimate
the interaction between the Cr-3d and N-2p orbitals, by analyzing the band structure near the optical gap ( 0.2 eV). We also calculate effective masses and
investigate the effect of strain fields on the electronic structure. Our results show that for compressive strain 1.3% the band gap closes, suggesting that realistic
strains could cause a significant change in the electronic structure and could contribute to explain under what experimental conditions the material has metallic
behavior. The changes in the effective mass derived from our calculations show a large anisotropy, which would result in anisotropic charge carrier mobility. The
mass anisotropy is found to be connected with the magnetic ordering in the lattice.
1 Supported by NSF-DMR 1508325, and the Ohio Supercomputer Center.
G1.00301 Low temperature photo-induced carrier dynamics in the GaAs0.985 N0.015 alloy1 , YIBO
HAN, CHENG CHEN, JUNBO HAN, LIANG LI, Huazhong University of Science and Technology, PINGPING CHEN, XINGJUN WANG, Chinese Academy of
Science We report the exploration of photo-induced carrier dynamics in the GaAs0.985 N0.015 Alloy. The time-resolved and high magnetic field-dependent
photoluminescence experiments were carried out to identify the radiative transitions, and the localized and delocalized states at various excitation power and
temperature. A nonmonotonic dependence of the PL energy on temperature at low laser power, and the observation of two different decay times at the
temperature below 100 K indicate the free electrons undergo a delocalization to localization transition with decreasing temperature. In the low temperature
region, the localization is further enhanced by an applied high magnetic field, and an unexpected high field blocking of the diamagnetic shift was observed.
1 Thiswork is supported by the National Basic Research Program of China (Grant Nos. 2011CB925604 and 2012CB619200), the National Natural
Science Foundation of China (Grant Nos. 61274141, 11104097 and 11404124).
G1.00302 Study of optical properties of polar and non-polar ZnO using Terahertz time domain
spectroscopy , YU-HSUAN LIN, DER-JUN JANG, MING-YEN CHUNG, HAO-CHE HSU, YUNG-SUNG CHEN, CHI-CHAN HUANG, WAN-CHEN
HSIEH, Department of Physics,National Sun Yat-sen University In this paper, we have studied the frequency dependent optical properties of polar and
non-polar ZnO. The sample was measured in different region of the same axis for ZnO which is parallel with axis a and m in C-plane. We found the signals
in the same axis perform identically and have similar data. We also observed the optical properties of A-plane ZnO before and after annealing. The calculated
refractive index for extinction coefficient and conductivity. Finally, the Drude model was used find the fit data and obtain the carrier concentration and mobility.
In A-plane ZnO case, there is a mobility 231.98(cm2 /Vs) rise to 786.32(cm2 /Vs) before and after annealing.
G1.00303 The Carrier Recombination Of InAs/GaAs Quantum Dots , CHE-YU CHANG, DER-JUN JANG,
SHU-CHING LI, Department of Physics,National Sun Yat-sen University, ELMER ESTACIO, National Institute of Physics,University of the Philippines,Diliman
In this study, the Time-Correlated Single Photo Counting (TCSPC) technique was used to measure the photoluminescence (PL) spectra and time-resolved PL
spectra of InAs/GaAs QDs. Results showed that at temperatures below 50K, the lifetime of QDs are below 2ns in the infrared region. However, at temperatures
over 50K, lifetimes exceeding 2ns can be observed. As the temperature was increased from 14K to 100K the lifetime also increases. Finally, when we fixed the
temperature at 100K, we observed that the lifetime increased as the wavelength was increased.
G1.00304 The photoluminescence of InAs/GaAs Quantum Dots , SHU-CHING LI, DER-JUN JANG, CHE-YU
CHANG, Department of Physics,National Sun Yat-sen University, ELMER ESTACIO, National Institute of Physics, University of the Philippines, Diliman
The photoluminescence of InAs/GaAs quantum dots (QDs) were studied with various temperatures and photoexcitation densities. The QDs were excited with
laser pulses of energy 1.5 eV. The peaks of the PL at 14 K is 1000 nm and shifts to 1020 nm at 300 K. The red-shift at peaks of the photoluminescence
as temperature increases was analyzed with the Varshnis equation and the band-gap energy was derived. The activation energy was also obtained from the
temperature-dependent photoluminescence. The bandwidth of the PL depends on the size of the laser beam used for photoexcitation indicates the inhomogeneous
distribution of different sizes of quantum dots.
G1.00305 First-principle studies on the influence of anisotropic pressures on the physical

properties of AlN , ZHIFAN WANG, Chengdu Green Energy and Green Manufacturing Technology RD Center, YANNING ZHANG, University of
Electronic Science and Technology of China, UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA COLLABORATION, CHENGDU
GREEN ENERGY AND GREEN MANUFACTURING TECHNOLOGY RD CENTER COLLABORATION AlN has been widely used in electro-acoustic
mechanical sensors. The performance of those AlN based sensors are usually dominated by its intrinsic physical and electronic properties. In this work, we
first performed extensive first-principle studies to discuss the effect of uniaxial and biaxial mechanical pressures on the structural and physical properties of AlN
piezoelectric material, including the longitudinal elastic constant (C33 ), piezoelectric constant (e33 ), static dielectric constant (33 ), and mass density ().We
give the relationship between the paramters mentioned above and the longitudinal acoustic wave velocity (V) under anisotropic pressures. Our results show
that the applied uniaxial or biaxial pressure in the basal plane has a more obvious influence on physical properties of AlN than the uniaxial pressure along
hexagonal axis. The pressure-induced variations of C33 , e33 and significantly change the V value, whereas that of 33 on V is negligible. Our theoretical
results provide useful information for the performance predictions of AlN based FBAR mechanical sensors1 1. E. Anders, I. Katardjiev and V. Yantchev, J.
Micromech. Microeng. 21, 85010-85016(85017) (2011).
G1.00306 Quantum capacitance anomalies of two-dimensional non-equilibrium states under

microwave irradiation , JIAN MI, JIANLI WANG, Peking University, MICHAEL J. MANFRA, Purdue University, CHI ZHANG, Peking University
We report our direct study of the compressibility on ultrahigh mobility two-dimensional electron system ( =1x107 cm2 /Vs) in GaAs/AlGaAs quantum
wells under microwave (MW) irradiation. The field penetration current results show that the quantum capacitance oscillates with microwave induced resistance
oscillations (MIRO), however, the trend is opposite with respect to the compressibility for usual equilibrium states in the theoretical proposal. The anomalous
phenomena at integer j = /C regime provide a platform for study on the non-equilibrium system under microwave. Moreover, the quantum capacitance
indication for multi-photon process at j =1/2 can be detected under intensive microwave below 30 GHz, although it does not appear in resistances.
G1.00307 Chern number of many-body states on various lattices1 , KOJI KUDO, University of Tsukuba ,
TOSHIKAZE KARIYADO, NIMS, YASUHIRO HATSUGAI, University of Tsukuba The Chern numbers of many body states on lattices with magnetic field
are numerically evaluated. Various lattice models are considered with short/long range particle-particle interaction projected into the Hofstadter type Landau
band. The non-Abelian Berry connection defined by an approximate ground state multiplet is numerically constructed and used for the computation. For the
= 1/m (m:odd) state for the weak field are consistently described by the Laughlin state with the m fold topological degeneracy independent of the lattices.
Effects of randomness are included and discussed with spectral flows as well. We have further discussed systems with strong magnetic field on the Kagome,
square, honeycomb and triangular lattices. Even denominator states on lattices are also investigated in relation to the possible Fermi liquid state [K. Kudo, T.
Kariyado, and Y. Hatsugai, in preparation].
1 This work is partly supported by Grants-in- Aid for Scientific Research, Nos. 26247064, 25107005, and 16K13845 from JSPS.
G1.00308 Vacancy effects on the electronic and structural properties pentacene , IFLAH LARAIB,
ANDERSON JANOTTI, Univ of Delaware Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create
lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap
charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van
der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies,
local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.
G1.00309 High field transport of high performance black phosphorus transistors1 , XUEFEI LI,
Huazhong University of Science and Technology As an emerging two dimensional layered semiconductor, few-layer black phosphorus (BP), with high mobility
and high density of states, has attracted great interest recently due to its great potential in applications for digital electronics and photonics. Despite the
tremendous research efforts on BP electronic devices in the past two years, high field transport and current carry capability of BP is still largely missing. Here,
we perform a first comprehensive study on most important figures-of-merit such as on-state current, mobility, velocity and interface trap density of BP FETs
based on high-k HfO2 dielectrics in comparison with SiO2 and push its high field transport much further beyond the current status.
1 This project was supported by the Natural Science Foundation of China (Grant No. 61574066 and 61390504).
G1.00310 SUPERCONDUCTIVITY
G1.00311 3D nano-SQUIDs with nano-constriction junctions. , HAO WANG, XIAOYU LIU, LONG WU, LEI CHEN,
ZHEN WANG, Shanghai Institute of Microsystem And Information Technology (SIMIT), Chinese Academy of Sciences, China, SHANGHAI INSTITUTE OF
MICROSYSTEM AND INFORMATION TECHNOLOGY (SIMIT) TEAM, UNIVERSITY OF CHINESE ACADEMY OF SCIENCES (CAS) TEAM Nano-
SQUIDs (superconducting quantum interference devices) significantly shrink the SQUID washer by replacing the traditional tunneling junctions with the
nano-constriction junctions. In such a design, the spin sensitivity of nano-SQUIDs, which is proportional to the radius of SQUID washer, are greatly improved.
Additionally, the nano-SQUID with nano-constriction junctions are also excel in a high working field range, a direct coupling from spins to the nano-constrictions.
However, current planar nano-SQUIDs made of Nb and NbN showed relatively a shallow flux modulation depth. Here, we developed a fabrication method for
nano-SQUIDs based on Nb and NbN by replacing the planar design with a 3D structure. We studied the main parameters limited the flux modulation depth of
the Nb and NbN nanoSQUID. As a result, we made Nb and NbN nano-SQUIDs with a reversible current-voltage curve and flux modulation depth above 60%
and 35% respectively. The working field range and flux noise of the Nb nanoSQUID is 0.5 T and 0.34 0 Hz.
G1.00312 First-principles demonstration of superconductivity at 280 K in hydrogen sulfide
with low phosphorus substitution , YANFENG GE, School of Physics, Beijing Institute of Technology, Beijing 100081, China Recently
BCS superconductivity at 190 K has been discovery in a highly compressed hydrogen sulfide[1,2]. We use first-principles calculations to systematically examine
the effects of partially substituting the chalcogenide atoms on the superconductivity of hydrogen chalcogenides under high pressures2. We find detailed trends
of how the critical temperature changes with increasing the V-, VI- or VII-substitution rate, which highlight the key roles played by low atomic mass and by
strong covalent metallicity. In particular, a possible record high critical temperature of 280 K is predicted in a stable H3S0.925P0.075 with the Im3m structure
under 250 GPa[3]. [1] A. P. Drozdov, M. I. Eremets, and I. A. Troyan, Conventional superconductivity at 190 K at high pressures, arXiv:1412.0460 (2014).
[2] A. P. Drozdov, M. I. Eremets, I. A. Troyan, V. Ksenofontov, S. I. Shylin, Conventional superconductivity at 203 K at high pressures in the sulfur hydride
system. Nature 525, 73-76 (2015) [3] Y. F. Ge, F. Zhang, and Y. G. Yao, First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with
low phosphorus substitution, Phys. Rev. B 93, 224513 (2016).
G1.00313 Enhancement of Critical Current Density of Yttrium Barium Copper Oxide (YBCO)
Thin Films by Introducing Nano dimensional Cerium Oxide Defects , TOCHUKWU EMEAKAROHA, RAHUL
PONNAM , DHANANJAY KUMAR, ABEBE KEBEDE, FLOYD JAMES, North Carolina AT State University In the application of high temperature
superconductors (HTSC), the critical current density, Jc, is often the most important parameter in the design and engineering of practical devices. In this work
we report the enhance the critical density of YBa2Cu3O7-x (YBCO) HTSC thin films by restraining the magnetic flux using self-assembled nano-structural
defects. High density extended crystalline defects were introduced into c-axis oriented YBa2Cu3O7-x (YBCO) thin films, manufactured using pulsed laser
deposition (PLD). These defects consist CeO2 of various densities determined by the number of laser pulses. The structural characterizations of YBCO/ CeO2
were carried out using x-ray diffraction (XRD) and scanning electron microscopy (SEM). Superconducting proprieties were measured using a vibrating sample
magnetometer (VSM). The critical current density (Jc) of pure YBCO and CeO2 embedded YBCO films were calculated from magnetization (M) versus Field
(H) loops using Beans model. The critical current density shows significant enhancement and it is robust against applied field.
G1.00314 Multiple nodeless superconducting gaps in noncentrosymmetric superconductor

PbTaSe2 with topological bulk nodal lines , MINXIANG WANG, YANG XU, LANPO HE, JUN ZHANG, XIAOCHEN HONG,
PENGLIN CAI, ZIBO WANG, JINKUI DONG, SHIYAN LI, Fudan Univ Low-temperature thermal conductivity measurements were performed on single
crystal of PbTaSe2 , a noncentrosymmetric superconductor with topological bulk nodal lines in its electronic band structure. It is found that the residual linear
term 0 /T is negligible in zero magnetic field. Furthermore, the field dependence of 0 /T exhibits a clear S-shape curve. These results suggest that PbTaSe2
has multiple nodeless superconducting gaps. Therefore, the spin-triplet state with gap nodes does not play a significant role in this noncentrosymmetric super-
conductor with strong spin-orbital coupling. The fully gapped superconducting state also meets the requirement of a topological superconductor, if PbTaSe2 is
indeed the case. Reference: M. X. Wang et al., Phys. Rev. B 93, 020503(R) (2016)
G1.00315 Electron-hole cuprates for a possible Bose condensation? , CAROLINA ADAMO, Stanford University,
H. YUANG, Sstanford University, Z. CHEN, H. HWANG, Stanford University, DARRELL SCHLOM, Cornell University, MALCOLM BEASLEY, Stanford
University Bose condensation, by promoting quantum behavior from the microscopic to the macroscopic world, can produce some spectacular effects:
like include superconductivity, superfluidity, and coherent matter waves. This work proposes to achieve the Bose condensation of bound electron-hole pairs
(excitons) in a solid at a temperature that is high compared to other Bose condensates. The route we will explore to achieve a BEC of bound excitons utilizes
a modulation-doped infinite-layer CuO2-based compound. Using a molecular-beam epitaxy we will grow bilayer (or trilayer) of SrCuO2/La2CuO4 thin films.
Structural and electrical data will be discussed.
G1.00316 Spin reorientation and quasi-nematic order in the re-entrant tetragonal phase of
Ba0.76 K0.24 Fe2 As2 , CHANG-WOO CHO, JIANQIANG HOU, JUNYING SHEN, POK MAN TAM, I-HSUAN KAO, MANG HEI GORDON LEE,
Department of Physics, The Hong Kong University of Science and Technology, THOMAS WOLF, CHRISTOPH MEINGAST, Institute for Solid State Physics,
Karlsruhe Institute of Technology, ROLF LORTZ, Department of Physics, The Hong Kong University of Science and Technology Clarifying the phase diagram
and the nature of the competing or coexisting orders between magnetism, nematicity and superconductivity is of primary importance for the understanding
of the mechanism of iron-based superconductors. Here, we investigate the re-entrant tetragonal phase in Ba0.76 K0.24 Fe2 As2 in detail by DC magnetisation,
resistivity, thermal expansion, thermal conductivity and thermo-electrical measurements. The thermal expansion indicates that the transition into the re-entrant
phase is incomplete, but becomes more complete in high magnetic fields. The magnetization provides strong evidence that the spin alignment in the re-entrant
C4 phase is out-of-plane. The Nernst coefficient shows a large negative value in the stripe-type spin density wave (SDW) state owing to the Fermi surface
reconstruction associated with nematic order. At the transition into the re-entrant C4 tetragonal phase it hardly changes, suggesting that a similar quasi-nematic
electronic order could be present in this phase, in a novel form that preserves the tetragonal crystal symmetry. We propose a chequerboard type of charge or
orbital ordering that replaces the nematic order of the stripe-type SDW phase below the C4 re-entrant transition.
G1.00317 Evolution of High-Temperature Superconductivity from a Low-Tc Phase Tuned by

Carrier Concentration in FeSe Thin Flakes1 , BIN LEI, JIANHUA CUI, ZIJI XIANG, CHAO SHANG, NAIZHOU WANG, GUOJUN
YE, XIGANG LUO, TAO WU, ZHE SUN, XIANHUI CHEN, Univ of Sci & Tech of China We report the evolution of superconductivity in an FeSe thin
flake with systematically regulated carrier concentrations by the liquid-gating technique. With electron doping tuned by the gate voltage, high-temperature
superconductivity with an onset at 48 K can be achieved in an FeSe thin flake with Tc less than 10 K. This is the first time such high temperature superconductivity
in FeSe is achieved without either an epitaxial interface or external pressure, and it definitely proves that the simple electron-doping process is able to induce high-
temperature superconductivity with Tc as high as 48 K. Intriguingly, our data also indicate that the superconductivity is suddenly changed from a low-Tc phase
to a high-Tc phase with a Lifshitz transition at a certain carrier concentration. These results help to build a unified picture to understand the high-temperature
superconductivity among all FeSe-derived superconductors and shed light on the further pursuit of a higher Tc in these materials.
1 This work is supported by the National Natural Science Foundation of China (Grants No. 11190021, No. 11534010 and No. 91422303), the Strategic
Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB04040100).
G1.00318 Link between superconductivity and types of carriers in FeSe thin films , ZHONGPEI FENG,
KUI JIN, ZHONGXIAN ZHAO, JIE YUAN, BEIYI ZHU, XIAOLI DONG, FANG ZHOU, Chinese Academy of Sciences (CAS) In iron-based superconductors,
-FeSe possesses the simplest tetragonal structure but attracts much attention due to its unusual properties. It exhibits a great boost of the superconducting
transition temperature (Tc ) in the monolayer form, under high pressure, via ion/cluster intercalations and electric field gating. There is a common consensus
that the enhancement of Tc is accompanied with the evolution of electronic structure of the Fermi surface, that is, associated with the types of charge carriers.
Although qualitative ARPES results have shown that the electron-like carriers play a key role in promoting the Tc , hitherto, a quantitative link between the
carrier nature and the superconductivity has not been clarified. In this work, with our successful synthesis of a series of high quality -FeSe thin films of tunable
Tc0 s from 2 K to 14 K, we find by systematic transport measurements that the holes and electrons coexist in all the samples. While the concentration of
electron-type carriers increases monotonically by about 6 times, the hole carrier density roughly holds a constant value. It implies an intimate relation between
the electron carriers and the superconductivity. Moreover, our analysis on the monolayer FeSe samples of Tc 40 K points to a vanishing hole pocket. Our results
thereby unveil that the Tc enhancement in FeSe is related to the increase in the electron density, which becomes more pronounced upon a sudden decrease in
the hole density.
G1.00319 Superconducting fluctuation effect in CaFe0.88 Co0.12 AsF1 , H. XIAO, Center for High Pressure Science
and Technology Advanced Research , B. GAO, Center for High Pressure Science and Technology Advanced Research, Beijing , Y. H. MA, State Key Laboratory of
Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, X. J. LI, Center for High Pressure Science and Technology
Advanced Research, Beijing , G. MU, T. HU, State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information
Technology Out-of-plane angular dependent torque measurements were performed on CaFe0.88 Co0.12 AsF single crystals. Superconducting fluctuations,
featured by magnetic field enhanced and exponential temperature dependent diamagnetism, are observed above the superconducting transition temperature Tc ,
which is similar to that of cuprate superconductors, but less pronounced. In addition, the ratio of Tc versus superfluid density follows well the Uemura line of
high-Tc cuprates, which suggests the exotic nature of the superconductivity in CaFe0.88 Co0.12 AsF
1 The authors acknowledge the support of NSFC, Grant No. U1530402, 11574338 and 11204338, MOST of China, Grant No. 2015CB921303, the
Strategic Priority Research Program (B) of the Chinese Academy of Sciences (no. XDB04040300, XDB 04040200 and XDB 04030000
G1.00320 Hunds induced Fermi-liquid instabilities and enhanced quasiparticle interactions ,

LUCA DE MEDICI, PABLO VILLAR ARRIBI, European Synchrotron Radiation Facility, Grenoble Hunds coupling is shown to generally favor, in a doped
half-filled Mott insulator, an increase in the compressibility culminating in a Fermi-liquid instability towards phase separation. The largest effect is found
about the frontier between an ordinary and an orbitally-decoupled (Hunds) metal. The increased compressibility implies an enhancement of quasiparticle
scattering, thus favoring other possible symmetry breakings. This physics is shown to happen in simulations of the Fe-based superconductors (BaFe2 As2 , FeSe,
FeSe monolayer), possibly implying the relevance of this mechanism in the enhancement of the the critical temperature for superconductivity. L. de Medici,
ArXiv:1609.01303, P. Villar Arribi and L. de Medici, unpublished.
G1.00321 A Mott insulator continuously connected to iron pnictide superconductors , YU SONG,

Rice University, ZAHRA YAMANI, Canadian Neutron Beam Centre, CHONGDE CAO, YU LI, CHENGLIN ZHANG, JUSTIN CHEN, Rice University, QINGZHEN
HUANG, HUI WU, NIST Center for Neutron Research, JING TAO, YIMEI ZHU, Brookhaven National National Laboratory, WEI TIAN, SONGXUE CHI, HUIBO
CAO, Oak Ridge National Laboratory, YAO-BO HUANG, MARCUS DANTZ, THORSTEN SCHMITT, Paul Scherrer Institut, RONG YU, Renmin University
of China, A. H. NEVIDOMSKYY, EMILIA MOROSAN, QIMIAO SI, PENGCHENG DAI, Rice University Whether an actual Mott insulator can be realized
in the phase diagram of the iron pnictides remains an open question. Here we use transport, transmission electron microscopy, X-ray absorption spectroscopy,
and neutron scattering to demonstrate that NaFe1x Cux As near x 0.5 exhibits real space Fe and Cu ordering, and are antiferromagnetic insulators with the
insulating behavior persisting above the Neel temperature, indicative of a Mott insulator. Upon decreasing x from 0.5, the antiferromagnetic ordered moment
continuously decreases, yielding to superconductivity around x = 0.05. Our discovery of a Mott insulating state in NaFe1x Cux As thus makes it the only known
Fe-based material in which superconductivity can be smoothly connected to the Mott insulating state, highlighting the important role of electron correlations
in the high-Tc superconductivity.
G1.00322 Interplay of Superconductivity and Spin Density Wave - Magnetism in PrFeAsO and
Hole-doped (Pr 1x Sr x ) FeAsO: Synthesis, Structure, Thermodynamic, Magnetic, Transport,
Phonon properties and Pressure effect , KALYAN SASMAL, CHING-WU (PAUL) CHU, Texas Center for Superconductivity &
Department of Physics, University of Houston, TX, USA Hole doping in iron-pnictide (1111) PrFeAsO by substituting Pr3+ by Sr2+ creates superconducting
Pr1x Srx FeAsO tetragonal P4/nmm phases at room temperature. Sr doping facilitate hole transfer through Pr/Sr plane & FeAs layers. Hall-effect measurements
at different magnetic field & temperature (+Ve RH ) confirms hole like charge carriers. Lattice constants (a& c) increase monotonously with Sr/hole concentration.
Tc (SC) varies from 12.5 K to 15.5K with a maximum of 15.5K at x = 0.22 with (optimal doping) largest SC volume fraction. Temperature (1.7 K 300K)
& Magnetic field (1T7T)-dependent resistivity, magnetic susceptibility & specific heat been measured & calculated Cp/T (J/mole-K2) & entropy (J/mole-K).
Thermoelectric power S (T) of PrFeAsO have W-like shape & smaller amplitude with much larger spread. p-drop (150 K) has been identified with SDW/
lattice instability. Coexistence of SC & SDW behavior were observed & pressure effects on both being investigated by resistivity measurements under hydrostatic
pressure up to 1.8GPa using piston-cylinder clamp cell device & compared with electron doped Sm(O1 x Fx ) FeAs. Tc increases (+ dTc /dP) with pressure
for under-doped (Pr 1x Sr x )FeAsO similar to high-Tc cuprates & -Ve pressure effect on SDW temperature. The results suggest a symmetry between electron
& hole-doping Fe-pnictide superconductors.
G1.00323 Observation of a new possible superconducting state and anomalous insulating state
in surface K-dosed (Li1x Fex OH)FeSe , MINGQIANG REN, YAJUN YAN, JUN ZHAO, TONG ZHANG, DONGLAI FENG, Fudan Univ,
DEPARTMENT OF PHYSICSFUDAN UNIVERSITY, SHANGHAI 200433, CHINA TEAM By using scanning tunneling microscopy/spectroscopy, we studied
the evolution of electronic structure and superconductivity of (Li1x Fex OH)FeSe via surface potassium (K) dosing. We found that the -centered electron
band, which was 70meV above Fermi level (EF ), can be tuned to cross EF by K dosing, and contributes a new electron pocket at When such Lifshitz
transition happens, the superconducting gap on M-centered electron pocket is slightly suppressed. With further K dosing, a new superconducting-like gap
gradually opens on the electron pocket, and forms a dome like doping behavior. After that, the system eventually evolves into an insulating phase with
gradually depleted density of states near EF . Our results provide more detailed phase diagram of FeSe in the deep electron doping region. The novel Fermi
surface with electron pockets at both and M points will provide more clues to understand superconductivity of Fe-based superconductors.
G1.00324 Anomalous correlation effects and unique phase diagram of electron-doped FeSe
revealed by photoemission spectroscopy , CHENHAOPING WEN, HAICHAO XU, CHEN CHEN, ZICAN HUANG, XIA LOU, YUJIA
PU, QI SONG, BINPING XIE, Fudan Univ., MAHMOUD ABDEL-HAFIEZ, Institute of Physics, Geothe University Frankfurt, Germany, D. A. CHAREEV,
Institute of Experimental Mineralogy, Russian Academy of Sciences, A. N. VASILIEV, Low Temperature Physics and Superconductivity Department, M.V.
Lomonosov Moscow State University, RUI PENG, DONGLAI FENG, Fudan Univ. FeSe layer-based superconductors exhibit exotic and distinctive prop-
erties. The undoped FeSe shows nematicity and superconductivity, while the heavily electron-doped Kx Fe2y Se2 and single-layer FeSe/SrTiO3 possess high
superconducting transition temperatures. However, a comprehensive study on the doping dependence of an FeSe layer-based superconductor is still lacking.
Through angle-resolved photoemission spectroscopy studies on K-dosed thick FeSe ?lms and FeSe0.93 S0.07 bulk crystals, here we reveal the internal connections
between these two types of FeSe-based superconductors, and obtain superconductivity below 46 K in an FeSe layer under electron doping without interfacial
effects. Moreover, we discover an exotic phase diagram of FeSe with electron doping, including a nematic phase, a superconducting dome, a correlation-driven
insulating phase and a metallic phase. Such an anomalous phase diagram unveils the remarkable complexity, and highlights the importance of correlations in
FeSe layer-based superconductors.
G1.00325 Electrical resistivity of single crystals of CaFeAsO under applied pressure1 , BO GAO,
Center for High Pressure Science & Technology Advanced Reserch, YONGHUI MA, GANG MU, TAO HU, Shanghai Institute of Microsystem and Information
Technology, Chinese Academy of Sciences, HONG XIAO, Center for High Pressure Science & Technology Advanced Reserch Flouroarsenide CaFeAsF is a
1111-type of iron-based superconductors parent, similar to the LaFeAsO parent, but being oxygen-free. Various studies to date on the pure and doped CaFeAsF
compounds have been conducted on polycrystalline samples. We have carried out high pressure electrical resistivity measurements on single crystals of CaFeAsF
parent for the first time. It is observed that the insulating state above the structure transition temperatures is transformed into a metallic under pressures up to
5 GPa. Furthermore, we found a pressure-induced superconductivity with zero resistivity in CaFeAsF under pressures above 15 GPa. Surprisingly, this pressure-
temperature phase diagram of the CaFeAsF single crystals is in contrast with that of LaFeAsO single crystals reported previously where no superconductivity
emerges under pressures up to 37 GPa..
1 This work is supported by NSFC Grant No. U1530402.
G1.00326 Imaging of doped iron pnictides across a structural phase transition1 , JACLYN SCHILLINGER,
Department of Physics and Astronomy, The University of Alabama, WILLIAM CHENG, VIKTOR KRAPIVIN, Department of Physics & Astronomy, Rutgers
University, ATHENA SAFA SEFAT, LI LI, Materials Science and Technology Division, Oak Ridge National Lab, ALEXANDER LEE, SHANGFEI WU, HSIANG-HSI
KUNG, BRIAN DENNIS, GIRSH BLUMBERG, Department of Physics & Astronomy, Rutgers University The emergent anisotropy through a structural-phase
transition in an iron pnictide single crystal of Ba(Fe0.987 Au0.012 )2 As2 was studied using polarized laser light microscopy. The undoped parent of BaFe2 As2 s
crystal structure distorts from tetragonal to orthorhombic at the structural phase transition temperature TS , which coincides with an antiferromagnetic transition,
causing the formation of structural domains that can be observed as stripes across the sample. For Ba(Fe0.987 Au0.012 )2 As2 , however, TS =108 K and the Neel
temperature TN =100 K. We studied the disappearance of these domains as the sample was heated across these transitions. Images of the sample were taken
using a defocused laser beam through fully crossed polarizers. The images were analyzed by aligning and averaging groups of images to reduce noise, by taking
the difference of the images above and below TS to isolate the stripes from the background, and by using Fourier transformations and comparing them to those
of simulated striped patterns.
1 This
project has been supported by funding from NSF grants PHY-1263280, PHY-1560077, DMR-1104884, and U.S. DOE BES, Materials Science and
Engineering Division and through grant DE-SC0005463.
G1.00327 Energy Gap Measurements of K-Doped Iron Pnictide Superconductor Ba(1-

x)KxFe2As2 using Point Contact Spectroscopy1 , OBERON WACKWITZ, LUKE CONOVER, SAM BICHE, JOSEPH LAMBERT,
University of the Sciences, GUOTAI TAN, YU SONG, CHENGLIN ZHANG, PENGCHENG DAI, Rice University, ROBERTO RAMOS, University of the Sciences
We present results of low-temperature conductance measurements of the energy gap of K-doped iron pnictide Ba(1-x)KxFe2As2 superconductors, where x
= 0.6, 0.33. Multi-gap superconductors such as iron pnictides can exhibit multiple energy gaps depending on the crystal growth conditions. These energy gaps
are often anisotropic relative to the crystal lattice, with some gaps primarily conducting parallel or perpendicular to the c-axis of the lattice. We discuss how
undergraduate students developed the laboratory infrastructure consisting of a 2 Kelvin cryocooler and a Helium-3 cryostat, prepared the samples from single
crystals, and use point contact spectroscopy (PCS) to measure the energy gaps. We present details of how our measurements are influenced by fritting which
is a technique of tuning the point contact region through current impulses. We present our results that show indications of multiple gaps and compare these to
those of other research groups.
1 R.C.R. acknowledges support from National Science Foundation Grant DMR-1555775.
G1.00328 Fully gapped superconducting state in Au2Pb: a natural candidate for topological
superconductor , YUNJIE YU, YANG XU, Fudan University, YING XING, Peking University, JUN ZHANG, TIANPING YING, XIAOCHEN HONG,
MINXIANG WANG, Fudan University, XIAO ZHANG, SHUANG JIA, JIAN WANG, Peking University, SHIYAN LI, Fudan University We measured the
ultra-low-temperature specific heat and thermal conductivity of Au2 Pb single crystal, a possible three-dimensional Dirac semimetal with a superconducting
transition temperature Tc 1.05 K. The electronic specific heat can be fitted by a two-band s-wave model, which gives the gap amplitudes 1 (0)/kB Tc =
1.41 and 2 (0)/kB Tc = 5.25. From the thermal conductivity measurements, a negligible residual linear term 0 /T in zero field and a slow field dependence
of 0 /T at low field are obtained. These results suggest that Au2 Pb has a fully gapped superconducting state in the bulk, which is a necessary condition for
topological superconductors if Au2 Pb is indeed one.
G1.00329 Effects of Domain Walls in Quantum Anomalous Hall Insulator/Superconductor

Heterostructures , JAMES JUN HE, CHUI-ZHEN
2
CHEN, DONG-HUI XU, K. T. LAW, The Hong Kong University of Science and Technology
e
Half quantized conductance plateaus (HQCPs) of 2h have been observed recently in quantum anomalous Hall insulator(QAHI) /superconductor(SC)
heterostructures. A theoretical work predicted that such half quantized plateaus could appear due to the Majorana chiral mode in the SC region when the
2
normal QAHI regions support chiral electron modes and thus has quantized Hall conductance, xy = eh . However, experimentally the HQCP happens when
2
the Hall conductance has a non-quantized value, xy 0.8 eh . In this presentation, we attribute this non-quantized xy to additional channels on domain walls
and support the claim that the HQCPs are due to Majorana chiral mode.
G1.00330 Enhancing Superconductivity in Hyperbolic Metamaterials , WILLIAM ZIMMERMAN, CHRISTO-
PHER JENSEN, Towson Univ, JOSEPH PRESTIGIACOMO, MICHAEL OSOFSKY, Naval Research Laboratory, IGOR SMOLYANINOV, University of Maryland,
VERA SMOLYANINOVA, Towson Univ Recent experiments have demonstrated the viability of the metamaterial approach allowing for the enhancement of
the critical temperature of a superconductor [1, 2]. Dielectric response engineering was used to enhance electron-electron interaction in core-shell epsilon near
zero (ENZ) metamaterials. We have also demonstrated that an aluminum/aluminum oxide hyperbolic metamaterial geometry (aluminum/aluminum oxide mul-
tilayers) is capable of Tc enhancement [1]. This approach has superior transport and magnetic properties compared to core-shell metamaterial superconductors
[2]. Here we report the Tc enhancement in tin/dielectric multilayers. Reflectivity measurements were made to confirm the hyperbolic character of fabricated
metamaterial. Effect of metamaterial cell size on Tc will be discussed. [1]. Vera N. Smolyaninova et.al, Scientific Reports 6, 34140 (2016) [2]. Vera N.
Smolyaninova et.al, Scientific Reports 5, 15777 (2015).
G1.00331 Tuning the phase mixture state of superconducting BaPb1-xBixO3 by using het-
eroepitaxial strain , JIN-KWON KIM, HAN-GYEOL LEE, MINU KIM, TAE WON NOH, Seoul Natl Univ The crystal structure of high-Tc
superconductor BaPb1-xBixO3(BPBO,Tc =12 K) is associated with a doping rate x and temperature T . At low T , the structure of BPBO tends to orthorhom-
bic and an orthorhombic to tetragonal transition occurs as T is increased. However, these phases coexist in a wide range of x due to the first-order nature of
this phase transition. Therefore, the phase mixture state of BPBO does not simply depend on the x and T . Since superconductivity of BPBO only occurs in
tetragonal phase, engineering the phase mixture state of BPBO would be critical for enhancing Tc . Here, we demonstrate that strain engineering of a BPBO
thin film could be useful for controlling the volume ratio of tetragonal and orthorhombic phases. We fabricated and optimized the growth conditions of BPBO
films by pulsed laser deposition technique. Also we characterized the resultant crystal structure and surface morphology using X-ray diffraction and atomic force
microscopy. By utilizing buffer layer technique, we could impose proper biaxial strain to BPBO films, as revealed by X-ray diffraction. In the presentation, we
will discuss the relationship between superconductivity and crystal structure in more detail.
G1.00332 Superconductivity in NbSe2 intercalated with indium atoms.1 , FREDERICO SANTOS, RITA
RANGEL, LUCAS CORREA, BRUNO DE LIMA, ORLANDO CIGARROA, ANTONIO MACHADO, Univ Sao Paulo NbSe2 compound crystallizes in MoS2
prototype structure and it is a very well knows superconductor, which exhibits coexistence between superconductivity and CDW instability. High quality samples
of this material display maximum superconducting critical temperature close to 7.2 K and CDW transition close to 33.0 K. In this work, we present results that
shown NbS2 prototype stabilization structure when NbSe2 is intercalated with indium atoms. These intercalations obey the Inx NbSe2 stoichiometry with indium
intercalation into 0.025 x 0.08 range. In this range of the composition the critical temperature reach the maximum close to 7.5 K on the In0.035 NbSe2
stoichiometry, revealed by resistivity, magnetization and heat capacity measurements. On the resistivity measurements, we did not find any evidence of CDW
instability in all range of temperature.
1 FAPESP project 2016/11565-7
G1.00333 ynthesis and superconducting proprieties on the Nb-Co-B system1 , LUCAS EDUARDO
CORREA, FREDERICO BENEDETTO SANTOS, BRUNO DE LIMA, Universidade de So Paulo, ZACHARY FISK, University of California at Irvine, ANTONIO
JEFFERSON MACHADO, Universidade de So Paulo Since the discovery of the superconductivity in MgB2 a renew interest in borides systems have increased
in the last years. The interesting in the boride systems is how rare is the superconductivity occurrence. Many MRB2 (MR - Refractory metal) crystallize in the
same prototype structure than MgB2 type AlB2 . However just NbB2 is a known superconductor material with superconducting critical temperature close to 3.9
K. So in this work we shall show results which suggest that small substitution of Nb for Co on the Nb1x Cox B2 stoichiometry nominal increase superconducting
critical temperature from 3.9 K without Co to 5 K in the Nb0.95 Co0.05 B2 nominal composition. These results are sustained by magnetization, resistivity and
heat capacity measurements.
1 This work was supported by CNPq
G1.00334 Superconductivity in a new ternary compound of the Ta-Zr-B system with FeB
prototype structure1 , ANTONIO JEFFERSON S MACHADO, JULIO CESAR CANOVA, LUCAS EDUARDO CORREA, BRUNO SANCHES
DE LIMA, FREDERICO BENEDETTO SANTOS, University of So Paulo Recently was published the discovery of superconductivity in Ta1x Hfx B which
presents maximum Tc close to 6.7 K on the Ta0.7 Hf0.3 B nominal composition. This material display strongly signature of a new multiband compound. Within
this scenario in this work we shall show a systematic study in the Ta1x Zrx B series of the compounds. The results sustained by X-ray diffraction, resistivity,
magnetization and heat capacity measurements suggest that all series crystallize in FeB prototype structure with maximum superconducting critical temperature
close to 6.0 K for Ta0.8 Zr0.2 B nominal composition.
1 Fapesp number 2016/11774-5
G1.00335 Induced Superconductivity by Vanadium Substitution in the Diboride HfB2 1 , TED

GRANT, S.T. RENOSTO, O.V. CIGARROA, B.S. DE LIMA, A.J.S. MACHADO, Escola de Engenharia de Lorena-USP, Z. FISK, University of California Irvine
The diboride HfB2 is a non-superconducting diamagnetic compound that crystallizes in the AlB2 prototype crystal structure. The most well known compound
in the AlB2 structure is the multiband superconductor MgB2 with a critical temperature close to 39K. In this work we present the systematic substitution of
hafnium for vanadium in Hf(1x) Vx B2 and report induced superconductivity with a critical temperature up to 8.4K. The superconductivity characterization by
magnetization, resistivity, and heat capacity measurements are presented.
1 Funding provided by FAPESP grant 2014/25241-3
G1.00336 Intergrowth of two layered buliding blocks to search for possible superconductivity1
, JINKE BAO, ALEXANDER RETTIE, Materials Science Division, Argonne National Laboratory, HAIJIE CHEN, Department of Chemistry, Northwestern
University, DUCK YOUNG CHUNG, Materials Science Division, Argonne National Laboratory, MERCOURI G. KANATZIDIS, Department of Chemistry, North-
western University Materials Science Division, Argonne National Laboratory Layered compounds are promising platforms to realize novel superconductivity,
exemplified by spin-triplet one in Sr2 RuO4 and high-temperature one in cuprates and iron pnictides. Additionally, reduced dimensionality is conducive to the
formation of spin- or charge-density wave order. Considering the similar phase diagrams observed in several different superconductors, it is rational to search for
superconductivity by tuning an ordered phase in a layered system. LaTe3 has a quasi-two dimensional structure comprising a square lattice of Te and exhibiting
charge-density wave order well above room temperature. Superconductivity can be realized in the Te-square lattice by tuning its electronic structure. We try
intergrowing LaTe3 with other superconducting or magnetic layers to search for novel superconductivity. However, most of the cases are not successful due to
lattice mismatch or chemical incompatibility between the two layers. We will present the structure and basic physical properties of the successful one with a
quaternary composition K-La-Mn-Te.
G1.00337 Estimating the intrinsic magnetic susceptibility in the normal state of LaO0.5 F0.5 BiS2 1
, SILVERIO DELGADO, OSCAR BERNAL, Department of Physics and Astronomy, California State University, Los Angeles,90032, DIANRU JIANG, Cal State
LA, KEVIN HUANG, LEI SHU, DUYGU YAZICI, Physics, Fudan University, China, M.B. MAPLE, Physics, University of California, San Diego We present
magnetization and magnetic susceptbility data in LaO0.5 F0.5 BiS2 from 2.7 to 250 K tempratures and -4 to +4 T fields. The signal in very low-fields (10 Oe or
less) is small and hard to measure accurately above the superconducting transition temperature (Tc 3 K). At higher fields, we observe that the high-temperature
susceptibility is dominated by a paramagnetic component. Independent chemical analysis suggests that this component might come from Ce impurities contained
in the starting materials. By analyzing the behavior of the magnetization as a function of field and temperature under the assumption of impurity contributions,
we make an estimate of the intrinsic value of the susceptibility in the normal state of the material.
1 Research
at CSU-LA is supported by NSF/PREM DMR-1523588; at Fudan U. by Chinese NSF-1147060, at UCSD by NSF DMR-1206553 and US DOE
DEFG02-04ER46105.
G1.00338 Anomalous In-plane Magnetoresistance of Electron-doped Cuprate La2x Cex CuO4 1
, HESHAN YU, GE HE, YANLI JIA, XU ZHANG, JIE YUAN, BEIYI ZHU, Chinese Academy of Sciences (CAS), RICHARD L. GREENE, Center for Nanophysics
& Advanced Materials, University of Maryland, KUI JIN, Chinese Academy of Sciences (CAS) We report the systematic in-plane magnetoresistance (MR)
measurements on electron-doped cuprate La2x Cex CuO4 thin films as a function of doping and oxygen contents in the magnetic field up to 14 T. A crossover
from negative magnetoresistance (n-MR) to positive magnetoresistance (p-MR) occurs between x = 0.07 and 0.08, corresponding to the boundary of long-range
antiferromagnetic order determined by SR [Saadaoui, H. et al. Nature Commun. 6, 6041 (2015)]. With increasing the doping level, the p-MR effect becomes
weaker and is hardly discernable at x = 0.15, in accordance with the boundary of two-dimensional antiferromagnetic order [K. Jin, et al. Phys. Rev. B. 80,
012501 (2009), Nature 476,73(2011)]. At x = 0.15, the as-grown samples show n-MR, whereas the optimally annealed ones display p-MR, similar to that in
NCCO [J. Wu et al. Phys. Rev. Lett. 73, 1291(1994)] and PCCO [J. Higgins et al. Phys. Rev. B. 73,104510(2006)]. We also find linear MR at x = 0.06 and
x = 0.1, and the plausible origins will be discussed.
1 Thisresearch was supported by the National Key Basic Research Program of China (2015CB921000) and the National Natural Science Foundation of
China Grant (11474338)
G1.00339 Quasiclassical theory for the flux-flow Hall effect in a type-II superconductor , HIKARU
UEKI, WATARU KOHNO, TAKAFUMI KITA, Hokkaido Univ After the sign change of the Hall conductivity have been observed in some high-Tc supercon-
ductors, intensive studies have been performed on the flux-flow Hall effect in type-II superconductors theoretically and experimentally. Despite these efforts, a
microscopic understanding of the anomalous flux-flow Hall effect is still missing. This may be because the Lorentz force is missing from the standard Eilenberger
equations. Recently, the Lorentz force has been incorporated successfully in a gauge-invariant manner within the real-time Keldysh formalism. The augmented
quasiclassical equations in the Keldysh formalism have been used to calculate flux-flow Hall conductivity numerically for the s-wave pairing on an isotropic Fermi
surface. However, the temperature dependence of the Hall conductivity have not been calculated. We calculate the temperature dependence of the ohmic and
Hall resistivities induced by a motion of an isolated vortex by transforming the energy variable of the augmented quasiclassical equations in Keldysh formalism
into the Matsubara energy on the imaginary axis. It is shown that linear responses can be calculated much more easily compared to the aproach based on the
augmented quasiclassical equations in the Keldysh formalism.
G1.00340 Characterization of Phase-Slip Centers created in superconducting Nbx Ti1x N thin

films close to Tc 1 , KHALIL HARRABI, Phyics Department KFUPM, Dhahran Sauid Arabia, JEAN PAUL MANEVAL, Physics Department ENS
Paris, France, MANEVAL COLLABORATION The dissipative states induced by an over-critical (pair-breaking) current in superconducting Nbx Ti1x N strips
were investigated and characterized in the vicinity of the critical temperature Tc (8.7 K). The suppression of superconductivity then occurs locally and leads to
the creation of a phase-slip center (PSC). In the case where the over-critical current is applied as a step pulse, the PSC voltage rise is preceded by a nucleation
time td which can be analyzed through a Time-Dependent Ginzburg-Landau theory due to Tinkham. In conformity with previous work, we interpret the effective
gap relaxation time of the theory as the film cooling time. By consideration of the respective weights of the electron and phonon specific heats, the phonon
escape time can be derived from experiments. It is here found to be 1.8 ns for a 20 nm NbTiN film sputtered on polished crystalline Al2 O3
1 King Fahd University of Peroleum and Minerals Saudi Arabia
G1.00341 Electronic structure of FeS superconductor. , JIN MIAO, Fudan University A new iron-based superconductor
FeS has been discovered recently. Here we report its electronic structure by performing high-resolution angle-resolved photoemission spectroscopy measurement
on FeS single crystal. It contains two hole-like and two electron-like bands around the Brillouin zone center and corner, respectively, near Fermi energy. However,
the other hole-like band around the zone center observed in other iron-based compounds is missing. Moreover, these four bands exhibit moderate kz dispersion
with quasi-two-dimensional property. Compared between the band structures calculated by theory and obtained from our experiment, the renormalization
factor is about 4, indicating strong electronic coupling. By studying the phase diagram of FeSe compounds with Te and S isovalent dopants, we revealed that
the superconducting transition temperature should have intimate relation with the intensity of electronic correlation and Fermi-surface topology for the high
temperature superconductors. Our results would put strong constrain on the theoretical calculations.
G1.00342 Robust Upward Dispersion of the Neutron Spin Resonance in the Heavy Fermion
Superconductor Ce1x Ybx CoIn5 , YU SONG, Rice University, JOHN VAN DYKE, University of Illinois at Chicago, I. K. LUM, B. D. WHITE,
SOOYOUNG JANG, DUYGU YAZICI, University of California, San Diego, LEI SHU, Fudan University, ASTRID SCHNEIDEWIND, PETR CERMAK, Julich
Center for Neutron Science, YIMING QIU, NIST Center for Neutron Research, M. B. MAPLE, University of California, San Diego, D. K. MORR, University
of Illinois at Chicago, PENGCHENG DAI, Rice University The neutron spin resonance is a collective magnetic excitation that appears in copper oxide,
iron pnictide, and heavy fermion unconventional superconductors. Although the resonance is commonly associated with a spin-exciton due to the d(s )-wave
symmetry of the superconducting order parameter, it has also been proposed to be a magnon-like excitation appearing in the superconducting state. Here we
use inelastic neutron scattering to demonstrate that the resonance in the heavy fermion superconductor Ce1x Ybx CoIn5 with x = 0, 0.05, 0.3 has a ring-like
upward dispersion that is robust against Yb-doping. By comparing our experimental data with random phase approximation calculation using the electronic
structure and the momentum dependence of the dx2 y2 -wave superconducting gap determined from scanning tunneling microscopy for CeCoIn5 , we conclude
the robust upward dispersing resonance mode in Ce1x Ybx CoIn5 is inconsistent with the downward dispersion predicted within the spin-exciton scenario.
G1.00343 Anisotropic electron-phonon coupling in the spinel oxide superconductor , GE HE, YANLI
JIA, XINGYUAN HOU, ZHONGXU WEI, HAIDONG XIE, ZHENZHONG YANG, JINAN SHI, JIE YUAN, LEI SHAN, BEIYI ZHU, HONG LI, LIN GU, Chinese
Academy of Sciences (CAS), KAI LIU, Renmin University of China, TAO XIANG, KUI JIN, Chinese Academy of Sciences (CAS), SCHOOL OF PHYSICAL
SCIENCES, UNIVERSITY OF CHINESE ACADEMY OF SCIENCES COLLABORATION, COLLABORATIVE INNOVATION CENTER OF QUANTUM MATTER
COLLABORATION, BEIJING KEY LABORATORY OF OPTO-ELECTRONIC FUNCTIONAL MATERIALS & MICRO-NANO DEVICES, DEPARTMENT OF
P COLLABORATION, BEIJING NATIONAL LABORATORY FOR CONDENSED MATTER PHYSICS, INSTITUTE OF PHYSICS, CHINESE ACADEMY OF
S TEAM Anisotropic electron-phonon coupling has been widely observed in various quasi-two dimensional superconductors like perovskite copper oxides,
2H-NbSe2 and MgB2, which exhibit unexpected critical superconducting transition temperature (Tc). Hitherto, LiTi2O4 with a remarkable Tc up to 13 K is
the only known oxide superconductor in spinels, the origin of which remains obscured mainly due to the lack of high-quality single crystals. By probing tunneling
spectra of single crystalline thin films in different orientations, an intrinsic anisotropic electron-phonon coupling is firstly observed in such a cubic system as well,
thereby giving insight to the issue of key ingredients in understanding the novel superconducting systems.
G1.00344 Ballistic graphene Josephson junctions from the short to the long regime , ANDREW
SEREDINSKI, Duke University, IVAN BORZENETS, University of Tokyo, FRANCOIS AMET, Appalachian State University, CHUNG TING KE, ANNE DRAE-
LOS, MING-TSO WEI, Duke University, KENJI WATANABE, TAKASHI TANIGUCHI, National Institute for Materials Sceince, YURIY BOMZE, Duke University,
MICHIHISA YAMAMOTO, SEIGO TARUCHA, University of Tokyo, GLEB FINKELSTEIN, Duke University We explore the critical current (IC ) temperature
scaling of ballistic Josephson junctions. Using encapsulated graphene/boron-nitride heterostructure devices, we vary device length from the short to the long
junction regime. We extract the carrier-density-independent energy E by calculating the ballistic cavity level spacing through the Fabry-Perot oscillations of
the normal resistance. In the long and intermediate junction regimes, we find IC scales as exp(-kB T/ E) at higher temperatures. For short junctions, we find
strong agreement with theoretically predicted IC behavior. In the zero temperature limit, IC of a long (short) junction saturates at a magnitude determined
only by the product of E () and the number of transversal modes in the junction.
G1.00345 A New Parametrized Description of Magnetic Josephson Junctions1 , BRENDAN CHAN,

California State University: Long Beach, THOMAS BAKER, University of California: Irvine, ANDREAS BILL, California State University: Long Beach We
present a study of diffusive Josephson junctions made of two superconductors connected by a ferromagnetic film. When the link is sufficiently thin Cooper
pairs can tunnel from one superconductor to the other, generating a Josephson current. Junctions with inhomogeneous magnetization are of particular interest
because they display long range triplet pair correlations. The generation of these correlations in the hybrid structure is studied by solving numerically the Usadel
equations. In previous work [1] we have shown for example that the rotation of the magnetization can be used to tune the relative weight of the singlet and triplet
pair correlations, thereby tuning the current. Here, we present a novel approach to the numerical treatment of the Usadel equations, using a parametrization
that takes automatically into account a required constraint of the model. We show results for the weak magnetization case. We also discuss new challenges
posed in the high magnetization regime, where the parameterization is accompanied by the appearance of moving singularities. Various methods are proposed
in order to address this technical issue. [1 ] T.E. Baker, A. Richie-Halford, A. Bill, New J. Phys. 16, 093048 (2014); Europhys. Lett., 107, 17001 (2014); Phys.
Rev. B 94, 104518 (2016).
1 We gratefully acknowledge support from the National Science Foundation (DMR-1309341).
G1.00346 Coexistence of type II Dirac transport and anisotropic superconductivity in layered

material PdTe2 and improved possible topological superconductor , FENGQI SONG, FUCONG FEI, Nanjing Univ
We demonstrate the coexistence of the type-II featured tilted Dirac cones and anisotropic superconductivity in a layered crystal PdTe2 by the combined studies
using the low-temperature transport, de Haas-van Alphen oscillations and the first-principles calculations. The superconductivity appears at 1.9K and the upper
critical field when Ixc is 3 times larger than that when I-c. Six conductive pockets are identified in the dHvA measurements, where one mode with frequency of
8.0T exhibits the nontrivial Berry phase. Detailed band structure of PdTe2 was analyzed by theory calculation which is consistent with the dHvA measurements
and feature of the type-II Dirac fermions was confirmed. We consider type II Dirac semimetals are the optimized materials with topological superconductivity
transport and PdTe2 is an improved platform to produce the possible topological superconductor.
G1.00347 Cooper pair transport in 1D Josephson chains in the regime EC EJ T .1 , WEN-SEN

LU, WENYUAN ZHANG, MICHAEL GERSHENSON, Department of Physics & Astronomy, Rutgers, The State University of New Jersey. We investigated
the current-voltage characteristics (IVC) of one-dimensional arrays of SQUIDs in an unusual regime of very small Josephson energies, EJ 100 500mK, and
even smaller charging energies, EC 10mK. The EC values were realized by shunting the Al Al2 O3 Al Josephson junctions with a large capacitance to
the ground. The zero-bias resistance of the 1D chains is dominated by the quasiparticle transport at T > 0.2K; below this temperature, only the Cooper pair
transport is observed. We have measured the current IS corresponding to the switching between the low-voltage phase-diffusion branch of the IVC and the
high-voltage branch (eV n 2, where n is the number of SQUIDs in the chain, and is the superconducting gap). At EJ = 100mK and T = 50mK,
the extraordinary small values of IS 1013 A are 1000 times smaller than the Ambegaokar-Baratoff critical current IC . The IVC remains hysteretic in this
regime, which indicates that dissipation in the chain is weak. The mechanisms of dissipation will be discussed.
1 Department of Physics & Astronomy, Rutgers, The State University of New Jersey.; Ministry of Education Republic of China (Taiwan)
G1.00348 Studying the superconductor-ferromagnet proximity effect with polarised neutron

reflectometry , NATHAN SATCHELL, JOSHANIEL COOPER, CHRISTY KINANE, STFC Rutherford Appleton Labs, JAMES WITT, GAVIN BUR-
NELL, University of Leeds, SEAN LANGRIDGE, STFC Rutherford Appleton Labs At the interface between a superconductor (S) and ferromagnet (F), an
inhomogeneity can convert singlet Cooper pairs into the (spin aligned) long ranged triplet component (LRTC). The manipulation of the LRTC forms the basis
of the emerging field of super-spintronics. Several theoretical works predict modification to the local magnetic state inside the S layer with the inclusion of
triplet Cooper pairs, however there are now several experimental observations which disagree on both the magnitude and direction of this induced moment (see
for example 1 and 2 ). Here we report on measurements of the proximity effect using polarised neutron reflectometry, a technique sensitive to changes in the
total magnetisation of a S-F heterostructure. Our results suggest that a smoking gun direct signature of the LRTC is below the sensitivity of our technique,
we are able to study the inverse effect namely a modification to the ferromagnetism by proximity to singlet superconductivity. These observations are supported
by XMCD measurements showing changes to the Fe and Co below the S layer Tc .
1 M. G. Flokstra, et al., Nat. Phys. doi:10.1038/nphys3486 (2015)

2 Di Bernardo, et al., Physical Review X, 5(4), 1-7. doi:10.1103/PhysRevX.5.041021 (2015)
G1.00349 Andreev reflection at a graphene-superconductor interface in the quantum Hall
regime. , DA WANG, EVAN TELFORD, AVISHAI BENYAMINI, JAMES HONE, CORY DEAN, ABHAY PASUPATHY, Columbia Univ At metal-
superconductor interfaces Andreev processes occur where an electron tunneling into the superconductor carries with it a second electron, effectively reflecting a
hole with opposite momentum back into the metal. This is due to the superconducting gap, which, at low energies, only allows the formation of cooper pairs
inside the superconductor, representing an accessible way to measure Cooper-pair tunneling phenomena. An important requirement for strong Andreev processes
is a clean interface with a high transmission probability. Graphene is a promising candidate for achieving an extremely clean interface to superconductors, however
recent results show achieving a transparent interface is non-trivial. Graphene also has a remarkably large mean free path, which allows accurate measurement of
reflected and transmitted currents. In the quantum hall regime, chiral edge states open new possibilities to measure novel Andreev processes. In this work, we
use controlled assembly in an inert atmosphere to create high-quality grapheme-superconductor interface. Due to the high critical field of these superconductors,
we are able to reach the quantum hall regime in graphene while preserving superconductivity, we will describe the resultant Andreev processes observed at such
interfaces.
G1.00350 Andreev reflection at a graphene-high-temperature superconductor interface in the

quantum Hall regime. , DA WANG, EVAN TELFORD, AVISHAI BENYAMINI, JAMES HONE, CORY DEAN, ABHAY PASUPATHY, Columbia
Univ At metal-superconductor interfaces Andreev processes occur where an electron tunneling into the superconductor carries with it a second electron,
effectively reflecting a hole with opposite momentum back into the metal. This is due to the superconducting gap, which, at low energies, only allows the
formation of cooper pairs inside the superconductor, representing an accessible way to measure Cooper-pair tunneling phenomena. An important requirement
for strong Andreev processes is a clean interface with a high transmission probability. Graphene is a promising candidate for achieving an extremely clean
interface to superconductors, however recent results show achieving a transparent interface is non-trivial. In the quantum hall regime, chiral edge states open
new possibilities to measure novel Andreev processes. In this work, we use controlled assembly in a well-controlled inert atmosphere to create high-quality
interfaces between monolayer and bilayer graphene and high-temperature superconductors. Due to the high critical field of these superconductors, we are able
to reach the quantum hall state in the graphene layer while preserving superconductivity, and we describe the resultant Andreev processes observed at such
interface.
G1.00351 Gyroidal Mesoporous Niobium Nitride Superconductors from Block Copolymer Self-
Assembly , PETER BEAUCAGE, SPENCER ROBBINS, JAMES P. SETHNA, FRANCIS J. DISALVO, R. BRUCE VAN DOVER, SOL M. GRUNER,
ULRICH WIESNER, Cornell University Superconductors with mesoscale ordering and porosity are expected to have very different properties from their bulk
counterparts. The exploration of these properties has been limited, however, by the lack of tunable, versatile, and robust wet-chemical synthesis methodologies
to mesostructured superconductors. We report the synthesis of gyroidal NbN superconductors from gyroidal block copolymer self-assembly-derived niobium
oxide. The resulting materials have a Tc of about 7.8 K, a critical current density of 440 A cm2 at 100 Oe and 2.5 K, and a mesoscale lattice with the I41 32
(alternating gyroid) structure with d100 spacings between 27 and 36 nm. We will discuss recent efforts to improve the superconducting properties of these
materials and to expand block copolymer-inorganic hybrid co-assembly to be a scalable, tunable platform for exploration of the impacts of mesoscale order and
porosity on superconducting properties.
Reference
S. W. Robbins, P. A. Beaucage, H. Sai, K. W. Tan, J. P. Sethna, F. J. DiSalvo, S. M. Gruner, R. B. van Dover, U. Wiesner, Block copolymer self-assembly
directed synthesis of mesoporous gyroidal superconductors, Sci. Adv. 2 (2016), e1501119.
G1.00352 Correlation between superconductivity and bond angle of CrAs chain in non-
centrosymmetric compounds A2Cr3As3 (A=K, Rb) , ZHE WANG, WEI YI, QI WU, JING GUO, YOUGUO SHI, XIANXIN
WU, JIANGPING HU, LILING SUN, ZHONGXIAN ZHAO, Institute of Physics, Chinese Academy of Sciences (CAS), VLADIMIR A. SIDOROV, Institute for High
Pressure Physics, Russian Academy of Sciences, GUANGHAN CAO, Department of Physics, Zhejiang University, KE YANG, AIGUO LI, Shanghai Synchrotron
Radiation Facilities Non-centrosymmetric superconductors have recently received special attentions due to the expectation of unconventional pairings and
exotic physics associated with such pairings. The superconductors A2Cr3As3 (A=K, Rb) belongs to such kind of superconductor. In this study, we are the first
to report the finding that the superconductivity of A2Cr3As3 (A=K, Rb) has a positive correlation with the extent of non-centrosymmetry. Our in-situ high
pressure ac susceptibility and synchrotron x-ray diffraction measurements reveal that the larger bond angle of As-Cr-As in the CrAs chains can be taken as a
key factor controlling superconductivity. While the smaller bond angle and the distance between the CrAs chains also affect the superconductivity due to their
structural connections with the larger angle. We find that the value difference between large and small angle is in favor of superconductivity. These results
are expected to shed a new light on the underlying mechanism of the superconductivity in these Q1D superconductors and also to provide new perspective in
understanding other non-centrosymmetric superconductors.
G1.00353 West Coast Swing Dancing as a Driven Harmonic Oscillator Model , DAVON FERRARA1 ,
MARIE HOLZER, SHIRLEY KYERE, Belmont University The study of physics in sports not only provides valuable insight for improved athletic performance
and injury prevention, but offers undergraduate students an opportunity to engage in both short- and long-term research efforts. In this project, conducted
by two non-physics majors, we hypothesized that a driven harmonic oscillator model can be used to better understand the interaction between two west coast
swing dancers since the stiffness of the physical connection between dance partners is a known factor in the dynamics of the dance. The hypothesis was tested
by video analysis of two dancers performing a west coast swing basic, the sugar push, while changing the stiffness of the physical connection. The difference in
stiffness of the connection from the ideal was estimated by the leader; the position with time data from the video was used to measure changes in the amplitude
and phase difference between the leader and follower. While several aspects of our results agree with the proposed model, some key characteristics do not,
possibly due to the follower relying on visual leads.
1 Corresponding author and principal investigator.
G1.00354 Reversible spin transfer torque switching of uncompensated non-collinear antiferro-

magnet , YEN-FU LIU, Institute Of Physics, Academia Sinica, MING-CHIEN HSU, Department of Electrical & Computer Engineering, National University
of Singapore, Singapore, RALPH SKOMSKI, SY-HWANG LIOU, Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience,
University of Nebraska-Lincoln, Nebraska, SHANG-FAN LEE, Institute Of Physics, Academia Sinica New spin-transfer torque approach using uncompensated
noncollinear antiferromagnets are investigated by micromagnetic simulations using the generalized Landau-Lifshitz-Gilbert equation. The adventages of antifer-
romagnetic spintronics include low stray field, insensitive to disturbing external magnetic field, intrinsic high frequency and fast dynamics.[1] Spin transfer torque
can efficiently switch or rotate the magnetizations of antiferromagnetic free layer[2, 3] however the switching is not always reversible for collinear antiferromagnet
when there is no suitable magnetic anisotropic potential. Slightly uncompensated noncollinear antiferroamgnet has almost cancel magnetization however the
residue magnetization and non-collinear nature could make the switching reversible and controllable as efficiently as the ferromagnetic case.
G1.00355 Surface and interface trapping of low energy positrons at a graphene / Cu interface
measured using depth resolved Doppler Broadening Spectroscopy (DBS)1 , M D CHRYSLER, V A CHIRAYATH,
R W GLADEN, A J FAIRCHILD, A R KOYMEN, A H WEISS, Univ of Texas, Arlington We report Doppler broadening spectroscopy (DBS) measurements
on 6-8 layers graphene on polycrystalline Cu substrate and on polycrystalline Cu using a variable energy (2 eV to 20 keV) positron beam system. The 511
keV gamma annihilation line shape is parameterized using S and W-parameters, defined as ratios of the peak and wing regions to the total area of the 511 keV
peak, respectively. Chemical information from the site of positron annihilation was derived by taking the ratio of the 511 keV annihilation gamma spectrum
collected at various positron energies with respect to the annihilation spectrum collected from polycrystalline Cu. For higher positron energies, the S and W
parameters as well as the ratio plots indicate that positrons are trapping at the interface between the multilayer graphene overlayer and Cu. The variation
of S (W) parameters as a function of incident positron energy showed a peak (dip) at 5eV which correlates with a peak in the positronium formation from
multilayer graphene. Present investigations are pointing towards a resonant positron neutralization process involving a surface plasmon excitation, though more
theoretical and experimental studies are required to confirm this.
1 This work was supported by NSF grant No. DMR 1508719 and DMR 1338130
G1.00356 Many-body localization in an array of superconducting transmon devices , MATTI SILVERI,

University of Oulu, Finland & Yale University, USA, RICHARD BRIERLEY, Yale University, USA, XIONGJIE YU, BRYAN K. CLARK, University of Illinois
at Urbana-Champaign, USA Superconducting circuits hold promise for excellent platform of quantum simulations. Up to date, fabrication disorder of
superconducting circuits has been an obstacle for realizing large scale quantum simulations of realistic condensed matter models. To overcome this problem,
we study theoretically the prospect of quantum simulation of strongly disordered and interacting quantum matter in an array of superconducting transmon
devices. Specifically we are interested in bosonic many-body localization. Transmons interact via capacitive dipole-dipole interaction and the many-excitation
interaction, that is crucial for many-body localization, is provided by the anharmonicity of the transmon energy spectrum. The disorder strength of the on-site
energy is in-situ tunable over an order of magnitude through combining over-all flux-tuning to disorder in transmon loop area, providing a possibility for studying
phase transitions. High controllability of superconducting circuits can be used for detailed quantum measurements and coherent driving of transmons. Using the
recently developed DMRG like method for finding highly-excited eigenstates, we will explore features of many-body localization in an array of superconducting
transmon devices.
G1.00357 Chiral Liquid Crystals of Different Viscosities and the Detection of Volatile Organic
Compounds , LEE ANNE VIGILIA, DANIEL CARROZZI, WILLIAM CHARLES, VIOLET GUZMAN, XIAOYURUI WANG, PETR SHIBAYEV, American
Institute of Physics, FORDHAM UNIVERSITY STUDENTS OF UNDERGRADUATE PHYSICS (FUSOUP) TEAM Cholesteric and nematic liquid crystals
(LCs) confined in different geometries such as rectangular, triangular and spherical grooves, as well as prepared as thin films and droplets were studied as
promising gas sensors for volatile organic compounds (VOCs), namely ethanol, toluene, cyclohexane, and acetic acid. A variety of illuminating conditions was
used to find an optimal configuration that provided the best sensitivity and selectivity of LCs to the VOCs. Differences in responses were studied for planar and
homeotropic orientation of LCs on the substrates. It was found that waveguide geometry has a number of advantages for detecting small concentrations of VOCs
well before LCs undergo isotropization transition. The light propagation in the waveguides was analyzed. The sequence of transitions previously discovered in
[1] ( change of order parameter on the surface of LC, mass transfer between areas of LC with different order parameter and isotropization) was confirmed for
LCs with relatively low viscosities ( c.a. 102 ). The prototype of the VOCs smelling nose was built in order to selectively detect the presence of VOCs in the
air. Its characteristics, functioning and optimization were analyzed.
G1.00358 Optics of Confined Liquid Crystals for Gas Detection , WILLIAM CHARLES, DANIEL CARROZZI, LEE
ANNE VIGILIA, XIAOYURUI WANG, VIOLET GUZMAN, PETR SHIBAYEV, Fordham Univ, FORDHAM UNIVERSITY STUDENTS OF UNDERGRADUATE
PHYSICS TEAM Cholesteric liquid crystals (CLCs) of a wide range of viscosities were studied experimentally in relation to their use as gas sensors and sensors
of volatile organic compounds (VOCs), specifically ethanol, cyclohexane, toluene, acetic acid, and pyridine. CLCs were obtained by mixing low molar mass liquid
crystals (MBBA and cholesterol derivatives with siloxane based oligomers). The droplets of CLCs were placed in containers with controlled atmospheres. The
shift of the selective reflection band, predominantly from shorter to longer wavelengths, and the color changes were observed in the CLC illuminated by light
coming from the various directions. Visible optical changes were observed in droplets with viscosities of CLCs ranging from c.a. 4 Pa*s to 105 Pa*s. The most
responsive droplets in which the shift of the selective reflection band occurs at lower concentrations of VOCs were prepared from CLC mixtures with the lowest
viscosities. Higher viscosities of CLCs lead to a slower response to VOCs, but the rate of response is different for each pair of VOC and CLC with a certain
viscosity. This finding opens a possibility for selective detection of VOCs by CLCs with different viscosities. The mechanism of VOCs diffusion, interaction with
CLC matrix and optical changes is discusse
G1.00359 Spatially-aligned graphene nanoribbon field-effect transistors using Au(788) tem-

plates and a Van der Waals-mediated pick-up technique , PATRICK FORRESTER, DANIEL RIZZO, KYUNGHOON LEE,
SALMAN KHAN, JOSEPH COSTELLO, HSIN-ZON TSAI, NICHOLAS WERBY, JUAN-PABLO LLINAS, FELIX FISCHER, JEFFERY BOKOR, MICHAEL
CROMMIE, Univ of California - Berkeley Graphene nanoribbons (GNRs) have recently garnered scientific interest due to their exciting electrical properties,
acting as a semiconducting alternative to zero-gap graphene. Techniques have been developed to synthesize spatially-aligned, atomically-precise, high aspect
ratio GNRs using the terraced structure of Au(788) crystals as a template. Here we report electronic transport measurements on spatially-aligned GNR field-effect
transistors (FETs), grown on the stepped surface of atomically clean Au(788) crystals. The FETs were fabricated via a polymer-free pickup method mediated
by the Van der Waals interactions between hexagonal boron nitride and the GNRs. We use scanning tunneling microscopy, Raman spectroscopy, and electronic
transport measurements to characterized the topographic and electronic properties of the device.
G1.00360 Multi-scale simulations of Na2S + SiS2 glassy electrolyte , SCOTT BECKMAN, ANIRUDDHA DIVE,
CLARENCE KING, Washington State University, STEVE MARTIN, Iowa State University, SOUMIK BANERJEE, Washington State University Developing
solid electrolytes with high ionic conductivity is a significant challenge. Here we explore sulfide glasses as potential electrolytes. A classical molecular dynamics
approach was applied to evaluate the structures and ionic conductivity of a wide range of xNa2S (1-x) SiS2 glassy electrolytes. Due to their amorphous nature,
various starting configurations obtained using a typical melt-quench technique were explored to gather statistically reasonable structures. In order to validate
the model, the results from the pair distribution functions for [0.5Na2S 0.5SiS2] were compared with structure factor data from experiments. Finally, ionic
conductivity was calculated for varying compositions to identify the most promising electrolytes. To scale up the calculations, allowing for the determination of
interface properties and large scale calculations, a kinetic Monte Carlo simulation is developed to work in conjunction with the molecular dynamics calculations.
Using this approach, it is possible to model the conductivity in these glasses from the atomic level to the macroscale.
G1.00361 Soft particles as emulsion stabilizers , HADI MEHRABIAN, Massachusettss Institute of Technology , JACCO H.
SNOEIJER, University of Twente, JENS HARTING, Helmholtz-Institute Erlangen-Nuremberg Efficiency of soft particles to stabilize emulsions is examined
by measuring their desorption energy i.e. the energy required to detach the particle form a fluid interface. Microgels as well as generic deformable particles
are considered. Soft particles and the interface are modeled using molecular dynamics simulations and the free-energy is calculated using the thermodynamic
integration method. It is shown that the softness affects the particle-interface binding in two opposing directions. On the one hand, a soft particle spreads at
the interface, removes a larger liquid-liquid contact area, and thus is energetically more favorable than a rigid particle. On the other hand, softness gives the
particle an extra degree of freedom to get reshaped instead of deforming the interface, producing a smaller excess interfacial area during the detachment, and
hence faces a smaller energy barrier to detach. Eventually, the first effect prevails, and a soft spherical particle attaches stronger than a rigid particle to the
fluid interface, although its binding is much weaker than the rigid particle with the same lenticular shape at the interface, suggesting that rigid oblate particles
are even more effective stabilizers than soft particles.
G1.00362 Duality in three-dimensional topological dynamics1 , KEVIN MITCHELL, SPENCER SMITH, JOSHUA
ARENSON, University of California, Merced Topological dynamics is a well developed approach for analyzing two-dimensional systems, such as the chaotic
mixing of 2D fluids. However, extending such topological techniques into higher dimensions has been met with considerable difficulty. Recently, we have
developed a technique to extract symbolic dynamics from the complex topology of intersecting stable and unstable manifolds for systems described by 3D
volume-preserving maps. Such maps are physically relevant to particle transport by incompressible fluid flows or by magnetic field lines. Quite unexpectedly,
the symbolic dynamics extracted from a variety of examples exhibits a remarkable duality: the symbolic description of the forward evolution of 2D surfaces is
equivalent to the symbolic description of the backward evolution of 1D curves. One specific consequence of this is that the exponential growth rate in the area
of a surface evolving forward is the same as the exponential growth rate in the length of a curve evolving backward in time. We illustrate this phenomenon with
chaotic vortex dynamics in a 3D fluid flow.
1 This work was supported by the US DOD, ARO grant W911NF-14-1-0359 under subcontract C00045065-4.
G1.00363 Synchrotron Light Sources in Developing Countries , HERMAN WINICK, PIERO PIANETTA, SLAC
National Accelerator Laboratory The more than 50 light sources in operation include facilities in Brazil, Korea, and Taiwan which started in the 1980s
when they were developing countries. They came on line in the 1990s and have since trained hundreds of graduate students. They have attracted mid-career
diaspora scientists to return. Growing user communities have demanded more advanced facilities, leading to higher performance new light sources that are
now coming into operation. Light sources in the developing world now include the following: \textbf{SESAME}in the Middle East which is scheduled to
start research in 2017 (\underline {www.sesame.org}); \textbf{The African Light Source}, in the planning stage (\underline {www.safricanlightsource.org});
and \textbf{The Mexican Light Source}, in the planning stage (\underline {http://www.aps.org/units/fip/newsletters/201509/mexico.cfm}). See:
http://wpj.sagepub.com/content/32/4/92.full.pdf$+$html; http://www.lightsources.org/press-release/2015/11/20/grenoble-resolutions-mark-historical-step-
towards-african-light-source..
G1.00364 Molecular Dynamical Simulation of Thermal Conductivity in Amorphous

Structures1 , FREDDY DEANGELIS, ASEGUN HENRY, Georgia Inst of Tech While current descriptions of thermal transport exists for well-ordered
materials such as crystal latices, new methods are needed to describe thermal transport in disordered materials, including amorphous solids. Because such
structures lack periodic, long-range order, a group velocity cannot be defined for thermal modes of vibration; thus, the phonon gas model cannot be applied
to these structures. Instead, a new framework must be applied to analyze such materials. Using a combination of density functional theory and molecular
dynamics, we have analyzed thermal transport in amorphous structures, chiefly amorphous germanium. The analysis allows us to categorize vibrational modes as
propagons, diffusons, or locons, and to determine how they contribute to thermal conductivity within amorphous structures. This method is also being extended
to other disordered structures such as amorphous polymers.
1 This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1148903.
G1.00365 Josephson current signatures of the Majorana flat bands on the surface of time-
reversal-invariant Weyl and Dirac semimetals1 , ANFFANY CHEN, Department of Physics and Astronomy & Quantum Matter
Institute of Univ of British Columbia, DMITRY I. PIKULIN, Department of Physics and Astronomy & Quantum Matter Institute of Univ of British Columbia,
Station Q of Microsoft Research, MARCEL FRANZ, Department of Physics and Astronomy & Quantum Matter Institute of Univ of British Columbia A
linear Josephson junction mediated by the surface states of a time-reversal-invariant Weyl or Dirac semimetal localizes Majorana flat bands protected by the
time-reversal symmetry. We show that as a result, the Josephson current exhibits a discontinuous jump at phase difference which can serve as an experimental
signature of the Majorana bands. The magnitude of the jump scales proportionally to the junction length and the momentum space distance between the Weyl
nodes projected onto the junction. It also exhibits a characteristic dependence on the junction orientation. We demonstrate that the jump is robust against the
effects of non-zero temperature and weak non-magnetic disorder.
1 This
work was supported by NSERC and CIfAR. In addition A.C. acknowledges support by the 2016 Boulder Summer School for Condensed Matter
and Materials Physics through NSF grant DMR-13001648.
G1.00366 Ferromagnetism controlled by electric filed in tilted phosphorene nanoribbon.1 , JISANG

HONG, UMAR FAROOQ, ARQUM HASHMI, Department of Physics, Pukyong National University, Busan We investigated the magnetic property of tilted
black phosphorene nanoribbons (TPNRs) affected by an external electric field. We also studied the edge passivation effect on the magnetism and thermal
stability of the nanoribbons. The pure TPNR displayed an edge magnetic state, but it disappeared in the edge reconstructed TPNR due to the self-passivation.
In addition, we found that the bare TPNR was mechanically unstable because an imaginary vibration mode was obtained. However, the imaginary vibration
mode disappeared in the edge passivated TPNRs. No edge magnetism was observed in hydrogen and fluorine passivated TPRNs. In contrast, the oxygen
passivated TPNR was more stable than the pure TPNR and the edgeto-edge antiferromagntic (AFM) ground state was obtained. We found that the magnetic
ground state could be tuned by the electric field from antiferromagnetic (AFM) to ferromagnetic (FM) ground state. Interestingly, the oxygen passivated TPNR
displayed a half-metallic state at a proper electric field in both FM and AFM states.
1 BasicScience Research Program through the NRF funded by the Ministry of Science, ICT and future planning (2016R1A2B4006406) and By the
supercomputing resources (KSC-2016-C3-0001)
G1.00367 Hard X-ray RIXS studies of rare earth hexaborides , JASON HANCOCK, ERIN CURRY, VINCENT
FLYNN, SAHAN HANDUNKANDA, Univ of Connecticut - Storrs, IGNACE JARRIGE, Brookhaven National Laboratory, JIAN-XIN ZHU, Los Alamos National
Laboratory, MAXIM DZERO, Kent State University, PRISCILLA ROSA, ZACHARY FISK, Los Alamos National Laboratory We present a rare-earth L3
resonant inelastic X-ray scattering f divalent hexaborides RB6 with R=Sm, Yb and compare existing data on X=Eu. In YbB6 , we find enhanced RIXS intensity
at resonances not near the divalent absorption peak and interpret the nature of the generated excitations with the aid of electronic structure calculations. In
addition, we find RIXS signal generated at a well-defined resonance several eV higher that it not observed in absorption and suggest a physical origin of this
enhanced resonance-free RIXS signal.
G1.00368 Nanoscopy of Black Phosphorus Degradation1 , SAMPATH GAMAGE, Georgia State University, ZHEN LI,
HAN WANG, University of Souther California, VLAD YAKOVLEV, Georgia State University, STEPHEN CRONIN, University of Souther California, YOHANNES
ABATE, Georgia State University We report on the experimental quantification of geometric properties and theoretical modeling of the chemical degradation
process of black phosphorus (BP) and investigate the effectiveness of passivation coatings using infrared near-field nanoscopy. We chemically identify oxidized
phosphorus species locally at the onset of degradation by nanoscale spectroscopic imaging at mid-infrared frequencies. We found that these species can form
underneath 5 nm thick Al2O3 coating deposited by atomic layer deposition (ALD) indicating that thin coating is insufficient to protect BP against degradation
caused by ambient medium. By performing simultaneous topographic and optical time series imaging over several months, we show that a nanolayer BP exposed
to ambient environment degrades at a steadily increasing rate until saturation begins, so that the degraded area and volume of degraded regions as functions
of time follow the well-known S-shaped growth curve (sigmoid growth curve). Phenomenological modeling of experimental results suggests a strong influence
of degraded areas on adjacent BP. Our model is advantageous since it is based on elementary probabilities that can be related to the O2 and H2O content in
the ambient medium, as well as to the chemical reaction processes that result in oxidized phosphorus species.
1 Air Force Office of Scientific Research (AFOSR) grant number FA9559-16-1-0172 and National Science Foundation grant no. 1553251
G1.00369 Compression selective solid-state chemistry , ANGUANG HU, Defence Research and Development Canada
Compression selective solid-state chemistry refers to mechanically induced selective reactions of solids under thermomechanical extreme conditions. Advanced
quantum solid-state chemistry simulations, based on density functional theory with localized basis functions, were performed to provide a remarkable insight
into bonding pathways of high-pressure chemical reactions in all agreement with experiments. These pathways clearly demonstrate reaction mechanisms in
unprecedented structural details, showing not only the chemical identity of reactive intermediates but also how atoms move along the reaction coordinate
associated with a specific vibrational mode, directed by induced chemical stress occurred during bond breaking and forming. It indicates that chemical bonds
in solids can break and form precisely under compression as we wish. This can be realized through strongly coupling of mechanical work to an initiation
vibrational mode when all other modes can be suppressed under compression, resulting in ultrafast reactions to take place isothermally in a few femtoseconds.
Thermodynamically, such reactions correspond to an entropy minimum process on an isotherm where the compression can force thermal expansion coefficient
equal to zero. Combining a significantly brief reaction process with specific mode selectivity, both statistical laws and quantum uncertainty principle can be
bypassed to precisely break chemical bonds, establishing fundamental principles of compression selective solid-state chemistry. Naturally this leads to understand
the alchemy to purify, grow, and perfect certain materials such as emerging novel disruptive energetics.
G1.00370 Laser impact: from two-temperature warm dense matter to crystallized surface
structures1 , NAIL INOGAMOV, Landau Institute for Theoretical Physics of Russian Academy of Sciences, Chernogolovka 142432, Moscow region,
Russia, VASILY ZHAKHOVSKY, Dukhov Research Institute of Automatics, Rosatom, Moscow 127055, Russia, VIKTOR KHOKHLOV, Landau Institute for
Theoretical Physics of Russian Academy of Sciences, Chernogolovka 142432, Moscow region, Russia We consider laser ablation dynamics of thin films
mounted on substrate or freestanding. Optical or X-ray lasers are used. Focusing systems are based on a high aperture lens or on a phase plate. Thus or
diffraction limited focal spot with maximum in the center and approximately Gaussian fluence distribution around, or ring type distribution with zero of fluence
in a center are formed. Topologically different cupola like or torus like structures made from a deformed film are created under these two focusing conditions.
We develop a wide set of techniques to describe thermodynamic, transport, and kinetic properties of isothermal (Te = Ti ) and non-isothermal (Te Ti )
condensed matter in high energy density states: Te (1 10) eV, Ti 1 10 kK. The set includes DFT, QMD, and kinetic equations techniques that gives us
equation of state, thermal conductivity, electron-ion coupling parameter. Hydrodynamics and molecular dynamics simulations give us detailed view on thermal
and dynamical processes leading to melting, motion, deformation, fraction, and final solidification of material in form of cupola like or torus like structures.
1 Authors thank RFBR for support (grant 16-08-01181)
G1.00371 Provable classically intractable sampling with measurement-based computation in

constant time1 , STEPHEN SANDERS, JACOB MILLER, AKIMASA MIYAKE, Univ of New Mexico We present a constant-time measurement-based
quantum computation (MQC) protocol to perform a classically intractable sampling problem. We sample from the output probability distribution of a subclass
of the instantaneous quantum polynomial time circuits introduced by Bremner, Montanaro and Shepherd. In contrast with the usual circuit model, our MQC
implementation includes additional randomness due to byproduct operators associated with the computation. Despite this additional randomness we show that
our sampling task cannot be efficiently simulated by a classical computer. We extend previous results to verify the quantum supremacy of our sampling protocol
efficiently using only single-qubit Pauli measurements.
1 Center for Quantum Information and Control, Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131, USA
G1.00372 Characterization of a Compact Cryogenic Package Approach to Ion Trap Quantum

Comuting , ROBERT SPIVEY, Duke University, GEERT VRIJSEN, BYEONG-HYEON AHN, Duke Univeristy, KAI HUDEK, University of Maryland at
College Park, STEPHEN CRAIN, ANDRE VAN RYNBACH, NOEK RACHEL, JUNGSANG KIM, Duke Univeristy One challenge for the expansion of trapped
ion systems to a large scale is the lack of repeatable integration technology to realize compact and stable operating environment. In this work, we present a
novel ion trapping environment where conventional ultra-high vacuum (UHV) chambers are replaced with a sealed ceramic package operating in a cryogenic
environment. A microfabricated surface ion trap mounted on a 100-pin ceramic pin grid array (CPGA) package is placed in a UHV environment. A titanium
lid with windows for optical access is then attached to the CPGA via an indium seal which maintains the UHV conditions for the ion trap. The trap package
assembly is operated at cryogenic temperatures (5K) in order to freeze out most of the residual background gas. Activated charcoal is used to pump remaining
helium and hydrogen molecules. Metallic Yb ablated using a Q-switched Nd:YAG laser at 1,064 nm is used as the atomic source. A compact radio frequency
resonant circuit is used to create the RF potential for trapping. A low output impedance amplifier drives a superconducting inductor of value 2 uH in series with
the trap capacitance in order to produce 200V at 26 MHz with low heating at 5K. We present the experimental progress towards trapping ions in this compact
cryogenic setup.
G1.00373 Improving optomechanical sensors with injected squeezing , DAVID VITALI, MUHAMMAD ASJAD,
STEFANO ZIPPILLI, Physics Division, University of Camerino Optomechanical systems have recently entered the quantum domain and in this regime they
may provide highly sensitive detection of masses, forces and displacements. We show how the performance of optomechanical systems can be significantly
improved when the optomechanical cavity is driven not only by a laser but also by squeezed vacuum light with an appropriate phase. We show in particular the
improvement in force sensing in the regime of coherent quantum noise cancellation [1], backaction cooling due to the possibility to suppress scattering at the
Stokes sideband [2], and also the ability to entangle two mechanical resonators, even out of the resolved sideband regime [3]. [1] Ali Motazedifard, F. Bemani,
M. H. Naderi, R. Roknizadeh, D. Vitali, New J. Phys. 18 (2016) 073040 [2] Muhammad Asjad, Stefano Zippilli, David Vitali, arXiv:1606.09007. [3] Muhammad
Asjad, Stefano Zippilli, David Vitali Phys. Rev. A 93, 062307 (2016)
G1.00374 Axioms and Measurements , PER ARVE, Retired The traditional postulates of quantum mechanics are formulated to
mainly suit the Copenhagen interpretation. They are not suited for the Many-Worlds interpretation. Often, it has been assumed that MWI needs no postulates,
but the mathematics alone can never constitute a physical theory. There have to be some rules for how the mathematical entities are related to our observations.
Two axioms have been newly proposed. In short, postulate 1) The state are square normalizable. Where the particle is, is given by a distribution, which is given
by the absolute square of the state; 2) The state time evolution is continuous and unitary and all interactions are spatially local. From the postulates, it can
be derived that the state is a vector in Hilbert space. It can also be seen that experiments that are properly set up can measure the eigenvalues of Hermitian
operators. The probability recipe as was given by Born need not be a part of the axioms in the Many-Worlds interpretation but can be derived from the given
axioms. Many previous attempts to derive the probability rule has been forced to use subtle and less convincing argumentation as they were based on intuition
rather than well-defined postulates.
G1.00375 Oxidation and Unimolecular Decomposition of Aluminum Metalloid Nanoclusters ,

SUFIAN ALNEMRAT, The Hashemite University, JOSEPH HOOPER, Naval Postgraduate School We have been studying molecular scale aluminum clusters
(known as metalloid clusters) that are passivated against immediate oxidation via a layer of organic ligands as energetic materials that may retain the high energy
density of bulk metals but offer substantially faster reaction kinetics. Several experimental efforts have also begun on lab-scale synthesis of ligated metalloid
clusters that could be tailored for energetics applications and allowing low-valence metals to oxidize within the reaction zone of a detonation. But, considerable
synthesis challenges remain. The air stability provided by these ligands is currently one of the key limiting factors in moving to larger scale testing of these
materials. Recently, we showed that nucleation and growth of well-dispersed aluminum nanoclusters supported by functionalized-graphene layers is possible and
may provide new insights toward more stable nanostructures.
G1.00376 Robust operating point for capacitively coupled singlet-triplet qubits , MICHAEL WOLFE,
J.P. KESTNER, University of Maryland, Baltimore County Singlet-triplet qubits confined by electrically gated double quantum dots exhibit fast single-qubit
gates via exchange interaction. In addition, two-qubit entangling gates are achieved via non-local capacitive coupling. Both of these interactions are controlled
by tilting the double dots, which is sensitive to background charge fluctuations. By considering a mode of tilting where the interqubit electrostatic interaction
balances the exchange interaction, we report a theoretical sweet spot such that the effective exchange is insensitive to charge fluctuations. We simulate the
fidelity of the entangling gates in this regime when the qubits are perturbed by 1/f charge noise.
G1.00377 Cornell-BNL Electron Energy Recovery Linac FFAG Test Accelerator (CBETA) ,
DEJAN TRBOJEVIC, STEVE PEGGS, SCOTT BERG, STEPHEN BROOKS, GEORGE MAHLER, FRANCOIS MEOT, NICHOLAOS TSOUPAS, HOLGER
WITTE, Brookhaven National Laboratory, GEORG HOFFSTAETTER, IVAN BAZAROV, CHRISTOPHER MAYES, RITCHIE PATTERSON, KARL SMOLEN-
SKI, YULIN LI, JOHN DOBBINS, Cornell University, BNL TEAM, CORNELL UNIVERSITY TEAM A novel energy recovery linac (ERL) with Non-Scaling
Fixed Field Alternating Gradient (NS-FFAG) racetrack is being constructed as a result of collaboration of the Cornell University with Brookhaven National
Laboratory. The existing injector and superconducting linac at Cornell University are being installed together with a single NS-FFAG arcs and straight section
at the opposite side of the linac to form an ERL system. The 6 MeV electron beam from injector is transferred into the 36 MeV superconducting linac and
accelerated by four successive passes: from 42 to 150 MeV using the same NS-FFAG structure made of permanent magnets. After the maximum energy of 150
MeV is reached, the electron beam is brought back to the linac with opposite Radio Frequency (RF) phase and with 4 passes electron energy is recovered and
brought back to the initial energy of 6 MeV. This is going to be the first 4 pass superconducting ERL and the first NS-FFAG permanent magnet structure to
bring the electron beam back to the linac.
G1.00378 Interactive Biophysics with Microswimmers: Education, Cloud Experimentation,

Programmed Swarms, and Biotic Games , INGMAR RIEDEL-KRUSE1 , Bioengineering, Stanford University Modern biotechnology
gets increasingly powerful to manipulate and measure microscopic biophysical processes. Nevertheless, no platform exists to truly interact with these processes,
certainly not with the convenience that we are accustomed to from our electronic smart devices. In my talk I will provide the rational for such Interactive
Biotechnology and conceptualize its core component, the BPU (biotic processing unit), which is then connected to an according user interface. The biophysical
phenomena currently featured on these platforms utilize the phototactic response of motile microorganisms, e.g., Euglena gracilis, resulting in spatio-temporal
dynamics from the single cell to the self-organized multi-cellular scale. I will demonstrate multiple platforms, such as scalable biology cloud experimentation labs,
tangible museum exhibits, biotic video games, low-cost interactive DIY kits using smartphones, and programming languages for swarm robotics. I will discuss
applications for education as well as for professional and citizen science. Hence, we turn traditionally observational microscopy into an interactive experience.
1Iwas told that presenting in the educational section does not count against the one author - one talk policy - so I submit two abstracts. In case of
conflict - please contact me: ingmar@stanford.edu
G1.00379 Novel physical constraints on implementation of computational processes , DAVID

WOLPERT, ARTEMY KOLCHINSKY, Santa Fe Institute Non-equilibrium statistical physics permits us to analyze computational processes, i.e., ways
to drive a physical system such that its coarse-grained dynamics implements some desired map. It is now known how to implement any such desired computa-
tion without dissipating work, and what the minimal (dissipationless) work is that such a computation will require (the so-called generalized Landauer bound).
We consider how these analyses change if we impose realistic constraints on the computational process. First, we analyze how many degrees of freedom of
the system must be controlled, in addition to the ones specifying the information-bearing degrees of freedom, in order to avoid dissipating work during a given
computation, when local detailed balance holds. We analyze this issue for deterministic computations, deriving a state-space vs. speed trade-off, and use our
results to motivate a measure of the complexity of a computation. Second, we consider computations that are implemented with logic circuits, in which only
a small numbers of degrees of freedom are coupled at a time. We show that the way a computation is implemented using circuits affects its minimal work
requirements, and relate these minimal work requirements to information-theoretic measures of complexity.
G1.00380 Entanglement of condensed magnons via k-space fragmentation , CLEMENT WONG, ARI MIZEL,
Laboratory for Physical Science Motivated by recent interest in quantum control of magnons in magnetic insulators, we propose a model for engineering
momentum space entanglement of fragmented magnon condensates. We show that an applied sinusoidal magnetic field can drive a quantum phase transition
into a ground state exhibiting macroscopic quantum entanglement. We discuss experimental signatures and prospects for realizing this model in chiral magnets
and in yttrium-iron garnet (YIG).
G1.00381 Random search for a dark resonance1 , ALEXANDER HOLM KIILERICH, KLAUS MLMER, Department of
Physics and Astronomy, Aarhus University A pair of resonant laser fields can drive a three-level system into a dark state where it seizes to absorb and emit
radiation due to destructive interference. We propose a scheme to search for this resonance by randomly changing the frequency of one of the fields each time
a fluorescence photon is detected. The longer the system is probed, the more likely the frequency is close to resonance and the system populates the dark
state. Due to the correspondingly long waiting times between detection events, the evolution is non-ergodic and the precision of the frequency estimate does
not follow from the conventional Cramer-Rao bound of parameter estimation. Instead, a Levy statistical analysis yields the scaling of the estimation error with
time for precision probing of this kind.
1 The authors acknowledge financial support from the Villum Foundation

G1.00382 Magnon Kerr Effect in a Cavity Quantum Electrodynamics System1 , YI-PU WANG, GUO-
QIANG ZHANG, DENGKE ZHANG, XIAO-QING LUO, WEI XIONG, SHUAI-PENG WANG, Beijing Computational Science Research Center, TIE-FU LI,
Tsinghua University, CAN-MING HU, Department of Physics and Astronomy, University of Manitoba, J. Q. YOU, Beijing Computational Science Research
Center We experimentally demonstrate magnon Kerr effect in a cavity quantum electrodynamics (QED) system, where magnons in a small yttrium iron garnet
(YIG) sphere are strongly but dispersively coupled to the photons in a three-dimensional cavity. The Kerr term comes from the magnetocrystalline anisotropy
of the YIG sphere. When the YIG sphere is pumped to generate considerable magnons, the Kerr effect yields a perceptible shift of the cavity central frequency
and more appreciable shifts of the magnon modes. We derive an analytical relation between the magnon frequency shift and the drive power for the uniformly
magnetized YIG sphere and find that it agrees very well with the experimental results of the Kittel mode. Our study paves the way to explore nonlinear effects
in the cavity QED system with magnons. The nonlinear properties may be utilized in the hybrid quantum systems.
1 This
work is supported by the National Key Research and Development Programthe National Basic Research Program and the National Natural Science
Foundation of China.
G1.00383 Anisotropic transport in disordered double Weyl semimetal , BAOLONG XU, Peking University,
China, SHANG LIU, Harvard University, USA, TOMI OHTSUKI, Sophia University, Japan, RYUICHI SHINDOU, Peking University, China The stability of
double Weyl semimetal in the presence of on-site disorder potential is examined thoroughly by numerical calculation of localization length, conductance and
density of states. We use a tight binding model for a layered Chern insulator. An out-of-layer transport calculation and density of state calculation shows that
the double Weyl semimetal is unstable and enters into diffusive metal even in the presence of weak disorder. Our in-layer transport calculation results found an
unexpected oscillation behavior in localization length and conductance as a function of disorder strength. The oscillation behavior can be understood as the
motion of doubly Weyl nodes with very long lifetime.
G1.00384 Connecting the dots: Time-reversal symmetric Weyl semimetals with tunable Fermi
arcs1 , VATSAL DWIVEDI, SRINIDHI RAMAMURTHY, Univ of Illinois - Urbana Weyl semimetals exhibit Fermi arc surface states: a line of zero energy
surface modes connecting surface projections of Weyl nodes of opposite chiralities. Generically, a set of Weyl nodes can be connected by the Fermi arcs in
multiple ways, and a natural question is whether these different connectivities can be deformed into each other by only varying the bulk Hamiltonian. In this
talk, we present explicit lattice models for noninteracting, time reversal symmetric (T2 = +1) Weyl semimetals, in which the connectivities of the Fermi arcs
can indeed be interpolated continuously by tuning a parameter in the Hamiltonian, without affecting the location and chiralities of the Weyl nodes. The bulk
polarization and magnetization in the ground state are shown to vary with the tuning parameter, which can potentially be a measurable effect. This talk is
based on arXiv:1608.01313.
1 National Science Foundation grant NSF DMR 13-06011
G1.00385 Effect of high electromagnetic fields on cellular growth , ABDULLAH ALBALAWI, MOHAMMED
MUSTAFA, SAMINA MASOOD, Univ of Houston - Clear Lake It is already known that high-intensity electromagnetic field affect the human lung growth
and forces the T-cells to decrease by 20-30 percent. The electromagnetic field had a severe impact on human T-cells in contrast to lung cells. Due to the
high-intensity electromagnetic field, the growth of T-cells becomes low and release of Ca+2 increases up to 3.5 times more than the lung cells. The high-intensity
electromagnetic radiations do not directly produce cancer cells but had a severe impact on the growth of T-cells. It can also be said that electromagnetic
field acts a role in the cancer initiation. It creates disordered in the structure of membranes and gesture transduction. The higher exposure to electromagnetic
field increases PKC-alpha and this larger release from membranes cannot be controlled. It was concluded that greater exposure to the electromagnetic field is
dangerous and had a severe impact on T-cells growth and lung cells growth and due to this greater possibility of leukemia occurrence. We show a similar effect
of electromagnetic fields single celled bacteria to compare the bacterial cellular growth with the human cells using the bacteria strains which are commonly
found in human body.

Session H1 DMP DCOMP: Computational Discovery and Design of Novel Materials VI 260 -
Matthias Rupp, FHI
2:30PM H1.00001 Computational Design of Nanostructured Thermoelectrics , CHRIS WOLVERTON,

Northwestern University Creating nanostructures within alloyed bulk thermoelectric materials can greatly decrease the lattice thermal conductivity of the
material and thereby increase the thermoelectric efficiency of these materials. However, the rational design of thermoelectric alloys with even larger figures of
merit will require a quantitative knowledge of the electronic and thermal properties and phase stability of nanostructured semiconductor materials. Here, we show
how first-principles based calculations can reveal the intricate but tractable relationships between properties for optimization of thermoelectric performance. The
integrated optimization includes a multipronged strategy: 1) significant reduction of the lattice thermal conductivity with multi-scale hierarchical architecturing,
2) large enhancement of Seebeck coefficients with intra-matrix electronic band convergence engineering, and 3) control of the carrier mobility with band
alignment between host and second phases. These techniques can simultaneously enhance the power factor and reduce the lattice thermal conductivity, thereby
leading to high efficiency thermoelectric materials.
3:06PM H1.00002 An Automated Ab Initio Framework for Identifying New Ferroelectrics , TESS
SMIDT, SEBASTIAN E. REYES-LILLO, Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab, ANUBHAV JAIN, Material
Science Division, Lawrence Berkeley National Lab, JEFFREY B. NEATON, Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National
Lab; Kavli Energy NanoSciences Institute at Berkeley Ferroelectric materials have a wide-range of technological applications including non-volatile RAM and
optoelectronics. In this work, we present an automated first-principles search for ferroelectrics. We integrate density functional theory, crystal structure databases,
symmetry tools, workflow software, and a custom analysis toolkit to build a library of known and proposed ferroelectrics. We screen thousands of candidates
using symmetry relations between nonpolar and polar structure pairs. We use two search strategies 1) polar-nonpolar pairs with the same composition and 2)
polar-nonpolar structure type pairs. Results are automatically parsed, stored in a database, and accessible via a web interface showing distortion animations
and plots of polarization and total energy as a function of distortion. We benchmark our results against experimental data, present new ferroelectric candidates
found through our search, and discuss future work on expanding this search methodology to other material classes such as anti-ferroelectrics and multiferroics.
3:18PM H1.00003 Computational and Experimental Design of Functional Deep-Ultraviolet
Non-Linear Optical Materials , JOSHUA YOUNG1 , Drexel University, JAMES RONDINELLI, Northwestern University, HONGWEI YU,
HONGPING WU, WEIGUO ZHANG, P. SHIV HALASYAMANI, University of Houston Non-linear optical (NLO) materials are of intense interest owing to
their ability to generate coherent radiation at a variety of difficult to access wavelengths. However, designing materials to access the deep ultraviolet (DUV, <
200 nm) region remains a significant challenge, as such a compound must exhibit a number of characteristics including a non-centrosymmetric crystal structure,
wide band gap (Eg > 6.2 eV), large second harmonic generation (SHG) coefficients, and moderate birefringence. In this work, we use first-principles density
functional theory calculations and introduce new structural metrics to disentangle the contributions of crystal-chemistry and NLO-active structural units to the
properties of several newly synthesized DUV NLO materials. We find that the presence of stereo-active lone pair cations (such as Pb2+ ) and triply bidentate
cations enhance the SHG response, while polyhedral units serve to lift inversion symmetry in the crystal structures. We anticipate that the targeted design
approach applied here can be harnessed for the discovery of advanced optical materials at other important regions of the electromagnetic spectrum.
1 Current affiliation: Naval Research Laboratory
3:30PM H1.00004 Data Mining for 3D Organic Dirac Materials1 , R. MATTHIAS GEILHUFE, STANISLAV
S. BORYSOV, Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden, ADRIEN BOUHON, Department of Physics and Astronomy,
Uppsala University, Sweden, ALEXANDER V. BALATSKY, Institute for Materials Science, Los Alamos National Laboratory, USA; Nordita, KTH Royal Institute
of Technology and Stockholm University, Sweden The study of Dirac materials, i.e. materials where the low-energy fermionic excitations behave as massless
Dirac particles has been of ongoing interest for more than two decades. Such massless Dirac fermions are characterized by a linear dispersion relation with
respect to the particle momentum. A combined study using group theory and data mining within the Organic Materials Database leads to the discovery of stable
Dirac-point nodes and Dirac line-nodes within the electronic band structure in the class of 3-dimensional organic crystals. The nodes are protected by crystalline
symmetry. As a result of this study, we present band structure calculations and symmetry analysis for previously synthesized organic materials. In all these
materials, the Dirac nodes are well separated within the energy and located near the Fermi surface, which opens up a possibility for their direct experimental
observation.
1 The authors acknowledge support by the US Department of Energy, BES E3B7, the swedish Research Council Grant No. 638-2013-9243, the Knut and
Alice Wallenberg Foundation, and the European Research Council (FP/2207-2013)/ERC Grant Agreement No. DM-321031.
3:42PM H1.00005 Data-driven discovery of new Dirac semimetal materials , QIMIN YAN, Department
of Physics, UC Berkeley; Molecular Foundry, LBNL; Department of Physics, Temple University, RU CHEN, Department of Physics, UC Berkeley; Molecular
Foundry, LBNL, JEFFREY NEATON, Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoSciences Institute at Berkeley In
recent years, a significant amount of materials property data from high-throughput computations based on density functional theory (DFT) and the application
of database technologies have enabled the rise of data-driven materials discovery. In this work, we initiate the extension of the data-driven materials discovery
framework to the realm of topological semimetal materials and to accelerate the discovery of novel Dirac semimetals. We implement current available and
develop new workflows to data-mine the Materials Project database for novel Dirac semimetals with desirable band structures and symmetry protected topological
properties. This data-driven effort relies on the successful development of several automatic data generation and analysis tools, including a workflow for the
automatic identification of topological invariants and pattern recognition techniques to find specific features in a massive number of computed band structures.
Utilizing this approach, we successfully identified more than 15 novel Dirac point and Dirac nodal line systems that have not been theoretically predicted or
experimentally identified. This work is supported by the Materials Project Predictive Modeling Center through the U.S. Department of Energy, Office of Basic
Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231.
3:54PM H1.00006 Designing nanostructured mixed Heusler systems for improved thermo-
electrics , VANCHO KOCEVSKI, CHRIS WOLVERTON, Material Science and Engineering Department, Northwestern University The search for new
and more efficient thermoelectric materials has been largely focused on the improvement of the thermoelectric figure of merit by forming nanostructures in a host
matrix. Special interest has been directed at the Heusler compounds, especially due to their favorable electrical properties and the possibility of lowering their
thermal conductivity via nanostructuring. Aiming to guide future experiments, we predict the possibility of forming nanostructured systems between full and
half Heusler host matrices, and other Heusler compounds using density functional theory calculations. Our prediction is based on estimating the solvus between
two Heusler compounds, the matrix and the nanostructured compound, using their mixing energy and considering the pairs within a mixing energy interval that
favors nanostructuring. Screening the Heusler pairs using this approach gave 25 matrix/nanostructured compound pairs that have not been previously considered
as nanostructured thermoelectrics. In addition, based on the mixing energies we argue that different types of Heusler compounds, e.g. half and full Heusler,
would favor formation of stable interfaces with low intermixing between the phases, and Heusler compounds of the same type would form nanocomposites or
solid solutions.
4:06PM H1.00007 Design a giant 3D quantum spin Hall insulator with double pervoskites1 ,
HUI WANG, SHU-TING PI, JEONGWOO KIM, Department of Physics and Astronomy, University of California, Irvine, YIN-KOU WANG, Center of General
Education, National Taiwan Normal University, CHI-KEN LU, Department of Physics, National Taiwan Normal University, RUQIAN WU, Department of Physics
and Astronomy, University of California, Irvine We propose a new approach to find three-dimensional topological insulators (TIs) in which the spin-orbit
coupling (SOC) can more effectively generate a band gap. The band gap of conventional TI such as Bi2Se3 is mainly limited by two factors, the strength of
SOC and, from electronic structure perspective, the band gap when SOC is absent. While the former is an atomic property, we find that the latter can be
minimized in a generic rock-salt lattice model in which band touching at the Fermi level along with band inversion takes place in the absence of SOC. Thus,
giant-gap TIs or TIs comprised of lighter elements are expected. The model applies to a class of double perovskites A2BiXO6 (A = Ca, Sr, Ba; X = Br, I) and
the band gap is predicted up to 0.55 eV, much larger than known pristine 3D TIs. Besides, the doped compounds might turn into topological superconductors
at low temperature since the Bloch states near the Fermi level are unaltered by the dopant at A-site. First-principle calculations considering realistic surface
indicate that the Dirac cones are stabilized if proper termination is chosen. The mechanism is general and may open a new vista for future TI-based electronic
devices.
1 Work at University of California, Irvine was supported by DOE-BES (Grants No. DE-FG02-05ER46237 and No. SC0012670) and NERSC for
calculations.
4:18PM H1.00008 High-Throughput study of chemical substitution in clay minerals , PRIYA

GOPAL, Central Michigan University, MI, , MARTA GUSMAO, Federal University of Amazonas, Manaus, Brazil, ANDREW SUPKA, Central Michigan
University, MI, MARCO FORNARI, Central Michigan University, MI,, MARCO BUONGIORNO NARDELLI, University of North Texas, Denton TX High-
throughput (HT) DFT computations facilitates the understanding and the design of materials with novel properties. In this work, we use our HT infrastructure,
AFLOW, to compute the electronic structure and related properties for mineral in the clay family: lizardite (Mg3 (Si2 O5 )(OH)4 ), talc (Mg3 (Si2 O5 )2 (OH)2 ),
kaolinite(Al2 (Si2 O5 )(OH)4 ) and pyrophyllite (Al2 (Si2 O5 )2 (OH)2 ). Using these four prototypes, we studied the effect of chemical substitutions in 48 different
compositions. We computed the formation energies, optimal lattice parameters, elastic constants and the band structures using ACBN0, a pseudo hybrid
Hubbard density functional, all of which is incorporated in the AFLOW framework. One main result shows that Ni-substituted lizardite (Ni3 (Si2 O5 )(OH)4 ) is
structurally stable and is a promising candidate in spintronic applications as spin filter.
4:30PM H1.00009 Simulated Scattering of Coherent X-rays from Dynamic GaN Crystal
Surfaces1 , DONGWEI XU, Argonne Natl Lab, CAROL THOMPSON, Northern Illinois University, PETER ZAPOL, G. BRIAN STEPHENSON, Ar-
gonne Natl Lab New techniques using coherent x-rays promise to reveal qualitatively new aspects of the arrangements and dynamics of atomic-scale features
during materials synthesis. We present analysis of time-dependent speckle in the scattering of coherent x-rays from crystal surfaces, calculated from kinetic
Monte Carlo simulations of atomic dynamics both at equilibrium in the growth environment at high temperature, and during non-equilibrium crystal growth. For
equilibrium surfaces, standard single-q time correlation functions reveal the rates and power-law exponents of the q dependence for adatom/vacancy diffusion
and surface step dynamics. For non-equilibrium surfaces undergoing growth, we calculate two-time correlation functions, and investigate how they can elucidate
mechanisms of island nucleation and growth. During layer-by-layer growth, oscillatory correlations at integer monolayers appear at q < qmax , where qmax is the
position of the island diffuse scattering peak. During 3-dimensional growth, correlations at non-integer-monolayer times appear at q > qmax . We will discuss
the physical origins of these phenomena, to illustrate how coherent x-ray measurements of complex space/time correlations will be sensitive to atomic-scale
mechanisms.
1 Work supported by the U.S. Department of Energy, Office of Science, Basic Energy Science.
4:42PM H1.00010 Monovacancy Properties From Atomistic Simulations Based on OpenKIM1

, JUNHAO LI, JAMES SETHNA, Cornell Univ A longtime goal of scientists is to be able to calculate the properties of materials from their structures
accurately and efficiently. And atomistic simulation with good interatomic potentials has its unique position in the trade-off between these two targets. Different
models may be suitable for different situations and our study focus on vacancy, the simplest and the most common point defects. In order to assess how each
interatomic potential model performs in vacancy-related simulations, we calculate the most important monovacancy properties for all the elements and all the
simple crystal structures predicted by the interatomic potential models available on OpenKIM at this time. These results can provide useful information for
selecting interatomic models. We also examine how these properties depend on each other and other elemental properties. In particular, we shall report on
relationships between the vacancy formation energy, the migration energy, the surface energy and the elastic constants, and how these relationships depend on
the class of interatomic potential.
1 NSF
4:54PM H1.00011 Data assimilation based on 4DVar for structural materials1 , HIROMICHI NAGAO,
SHIN-ICHI ITO, TADASHI KASUYA, JUNYA INOUE, The University of Tokyo Data assimilation (DA) is a computational technique to integrate numerical
simulation models and observation data based on Bayesian statistics. One key issue is the implementation of DA in massive simulation models under the
constraints of limited computation time and resources. We propose a new DA methodology based on the four-dimensional variation method (4DVar) for massive
models that produces optimum estimates and their uncertainties within the reasonable computational limitations. The uncertainties are given as diagonal
elements of the inverse of Hessian matrix, which is the covariance matrix of a Gaussian that approximates the posterior distribution in the neighborhood of the
optimum. Conventional algorithms for deriving the Hessian inverse require O(CN 2 + N 3 ) computations and O(N 2 ) memory, where N is the dimension of the
model and C is the number of computations needed to simulate time series. The proposed method using a second-order adjoint method allows us to directly
evaluate the diagonal elements of the Hessian inverse without computing all elements. This drastically reduces the number of computations to O(C) and the
amount of memory to O(N ). We report an initial result when our method is applied to practical experimental data of structural materials.
1 Thiswork was supported by Council for Science, Technology and Innovation (CSTI), Cross-ministerial Strategic Innovation Promotion Program (SIP),
Structural Materials for Innovation (Funding agency: JST).
5:06PM H1.00012 Advanced understanding of paper coating structure and its relationship to
coating performance , JIAN YANG, LANFANG LI, JOHN ROPER, VALERIY GINZBURG, COLMAR WOCKE, REBECCA SMITH, The Dow
Chemical Company Paper coatings have been utilized to improve paper performance for decades, for example, for improving brightness, opacity, gloss,
stiffness, ink acceptance, printability, and smoothness. In thermal paper, coatings are employed to impart improved thermal, morphological and mechanical
properties often through the incorporation of hollow spheres into the coating film. Hollow sphere pigments having well controlled size and narrow size distribution
provide a unique opportunity to model and study the particle packing phenomena and its effect on coating film strength, smoothness and thermal properties.
This talk introduces a multi-dimensional modeling approach in paper coating modeling, with a special interest in microscopic mechanistic model. Based on
these approaches we have seen that control of binary packing and local structure lead to improved and balanced coating mechanical property and thermal
conductivity. This will enable us to achieve better coating materials using guided design of single particle geometry and formulation.

Session H2 DCOMP DMP SHOCK: Materials in Extremes IV 261 - Brian Barnes, Army Research Laboratory
2:30PM H2.00001 Laser-shocked energetic materials for laboratory-scale characterization and

model validation , JENNIFER GOTTFRIED, US Army Research Laboratory The development of laboratory-scale methods for characterizing the
properties of energetic materials, i.e., using only milligram quantities of material, is essential for the development of new types of explosives and propellants
for use in military applications. Laser-based excitation methods for initiating or exciting the energetic material offer several advantages for investigating the
response of energetic materials to various stimuli: 1) very small quantities of material can be studied prior to scale-up synthesis, 2) no detonation of bulk
energetic material is required, eliminating the need for expensive safety precautions, and 3) extensive diagnostics can be incorporated into the experimental setup
to provide as much information as possible per shot. In this presentation, progress in our laboratory developing three laser-based methods for characterizing
energetic materials will be discussed. Direct excitation of a sample residue using a focused nanosecond laser pulse enables estimation of the performance of
the energetic material based on the measured shock wave velocity with a technique called laser-induced air shock from energetic materials (LASEM); recent
LASEM results on novel energetic materials will be presented. Impact ignition of energetic materials has also been investigated using laser-driven flyer plates.
High-speed schlieren imaging of the flyer plate launch has demonstrated that late-time emission from the impacted energetic material is caused by the reaction
of particles ejected off the sample surface with the flyer plate launch products. Finally, the role of a rapid temperature jump (1014 K/s) in the initiation of
the explosive cyclotrimethylenetrinitramine (RDX) has been investigated by indirect ultrafast laser heating. Although the temperature jump was insufficient
to decompose the RDX, it did induce a temporary electronic excitation of the heated explosive molecules. These results are being used to validate multiscale
models in order to understand initiation mechanisms for explosives.
3:06PM H2.00002 Reduced Order Models for Reactions of Energetic Materials , EDWARD KOBER,
Los Alamos National Laboratory The formulation of reduced order models for the reaction chemistry of energetic materials under high pressures is needed for
the development of mesoscale models in the areas of initiation, deflagration and detonation. Phenomenologically, 4-8 step models have been formulated from
the analysis of cook-off data by analyzing the temperature rise of heated samples. Reactive molecular dynamics simulations have been used to simulate many
of these processes, but reducing the results of those simulations to simple models has not been achieved. Typically, these efforts have focused on identifying
molecular species and detailing specific chemical reactions. An alternative approach is presented here that is based on identifying the coordination geometries of
each atom in the simulation and tracking classes of reactions by correlated changes in these geometries. Here, every atom and type of reaction is documented
for every time step; no information is lost from unsuccessful molecular identification. Principal Component Analysis methods can then be used to map out
the effective chemical reaction steps. For HMX and TATB decompositions simulated with ReaxFF, 90% of the data can be explained by 4-6 steps, generating
models similar to those from the cook-off analysis. By performing these simulations at a variety of temperatures and pressures, both the activation and reaction
energies and volumes can then be extracted.
3:18PM H2.00003 Electronic Structure of Energetic Molecules and Crystals Under

Compression1 , JEFFREY KAY, Sandia National Laboratories Understanding how the electronic structure of energetic materials change under
compression is important to elucidating mechanisms of shock-induced reactions and detonation. In this presentation, the electronic structure of prototypical
energetic crystals are examined under high degrees of compression using ab initio quantum chemical calculations. The effects of compression on and interac-
tions between the constituent molecules are examined in particular. The insights these results provide into previous experimental observations and theoretical
predictions of energetic materials under high pressure are discussed.
1 SandiaNational Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. DOEs National Nuclear Security Administration under contract DE-AC04-94AL85000.
3:30PM H2.00004 Shock Waves and Defects in Energetic Materials, a Match Made in MD
Heaven. , MITCHELL WOOD, DAVID KITTELL, COLE YARRINGTON, AIDAN THOMPSON, Sandia National Labs Shock wave interactions with
defects, such as pores, are known to play a key role in the chemical initiation of energetic materials. In this talk the shock response of Hexanitrostilbene (HNS)
is studied through large scale reactive molecular dynamics (RMD) simulations. These RMD simulations provide a unique opportunity to elucidate mechanisms
of viscoplastic pore collapse which are often neglected in larger scale hydrodynamic models. A discussion of the macroscopic effects of this viscoplastic material
response, such as its role in hot spot formation, will be provided. Through this work we have been able to map a transition from purely viscoplastic to fluid-like
pore collapse that is a function of shock strength, pore size and material strength. In addition, these findings are important reference data for the validation of
future multi-scale modeling efforts of the shock response of heterogeneous materials.
3:42PM H2.00005 Towards validated chemistry at extreme conditions: reactive MD simula-

tions of shocked Polyvinyl Nitrate and Nitromethane1 , MD MAHBUBUL ISLAM, ALEJANDRO STRACHAN, Purdue
University A detailed atomistic-level understanding of the ultrafast chemistry of detonation processes of high energy materials is crucial to understand their
performance and safety. Recent advances in laser shocks and ultra-fast spectroscopy is yielding the first direct experimental evidence of chemistry at extreme
conditions. At the same time, reactive molecular dynamics (MD) in current high-performance computing platforms enable an atomic description of shock-
induced chemistry with length and timescales approaching those of experiments. We use MD simulations with the reactive force field ReaxFF to investigate
the shock-induced chemical decomposition mechanisms of polyvinyl nitrate (PVN) and nitromethane (NM). The effect of shock pressure on chemical reaction
mechanisms and kinetics of both the materials are investigated. For direct comparison of our simulation results with experimentally derived IR absorption data,
we performed spectral analysis using atomistic velocity at various shock conditions. The combination of reactive MD simulations and ultrafast spectroscopy
enables both the validation of ReaxFF at extreme conditions and contributes to the interpretation of the experimental data relating changes in spectral features
to atomic processes.
1 Office of Naval Research MURI program
3:54PM H2.00006 Initiation of Insensitive High Explosives Using Multiple Wave Interactions ,
ELIZABETH FRANCOIS, Los Alamos National Laboratory Insensitive High Explosives (IHEs) increase safety in many types of weapons. However, the safety
comes at the cost of performance. Initiation of IHE requires large boosters and powerful detonators as well. Multipoint initiation is being utilized to exploit
explosive wave interactions to create overdriven states, greatly facilitating the initiation of IHEs. This presentation will focus on recent explosive experiments
where the minimum spot size for single-point initiation in PBX 9502 was determined. Below this threshold, PBX 9502 could not be initiated. This was then
expanded to three initiation points, which were smaller this threshold. Measurements of the velocity and pressure of the wave interactions were measured using
Photon Doppler Velocimetry (PDV). Initiation was observed, and the resulting pressures at the double and triple points were found to be above the CJ state
for PBX 9502. Further testing will be performed using cutback experiments to isolate the overdriven state, and quantify the duration of the phenomenon.
4:06PM H2.00007 Microstructural Effects on Initiation Behavior in HMX , CHRISTOPHER MOLEK, ERIC
WELLE, BARRETT HARDIN, Air Force Research Laboratory, JIM VITARELLI, University of Dayton, RYAN WIXOM, Sandia National Laboratory, PHILIP
SAMUELS, Army Research Development and Engineering Center Understanding the role microstructure plays on ignition and growth behavior has been
the subject of a significant body of research within the detonation physics community. The pursuit of this understanding is important because safety and
performance characteristics have been shown to strongly correlate to particle morphology. Historical studies have often correlated bulk powder characteristics to
the performance or safety characteristics of pressed materials. We believe that a clearer and more relevant correlation is made between the pressed microstructure
and the observed detonation behavior. This type of assessment is possible, as techniques now exist for the quantification of the pressed microstructures. Our
talk will report on experimental efforts that correlate directly measured microstructural characteristics to initiation threshold behavior of HMX based materials.
The internal microstructures were revealed using an argon ion cross-sectioning technique. This technique enabled the quantification of density and interface
area of the pores within the pressed bed using methods of stereology. These bed characteristics are compared to the initiation threshold behavior of three HMX
based materials using an electric gun based test method. Finally, a comparison of experimental threshold data to supporting theoretical efforts will be made.
4:18PM H2.00008 Impact-induced initiation and energy release behavior of pre-stressed alu-
minum reactive materials1 , KEVIN HILL, DYLAN SMITH, MICHELLE PANTOYA, Texas Tech University, MICHELLE L PANTOYA TEAM
One approach to improving aluminum (Al) particle reactivity is to anneal and quench particles in order to increase dilatational (volumetric) strain which has
also been linked to increased combustion performance. This study compares the reactivity of pre-stressed to as-received Al particles, when each is combined
with a solid oxidizer, copper oxide (CuO). Reactivity was examined under dynamic testing techniques for ignition and energy release characteristics. Experiments
utilized a drop weight impact apparatus that provided up to 50 J impact energy and included a pressure cell that contained the Al + CuO composite. The cell
was instrumented with PCB 101A06 dynamic pressure sensors and measured the pressurization rate and peak pressure from ignited samples. Using fundamental
relationships between maximum pressure and the energy deposited into the material, a reaction efficiency is derived. Results show a significant increase in ignition
sensitivity and reaction efficiency for the annealed and quenched aluminum particles. Changes in physiomechanical properties of Al particles upon pre-stressing
affect particle hardness. These changes lead to significant enhancements in ignition sensitivity, with differences of more than 10 J between pre-stressed and
untreated samples.
1 Army Research Office and Office of Naval Research are gratefully acknowledged
4:30PM H2.00009 Comparison of Laser-Induced Plasmas and Electrostatic Discharges for

Ignition of Energetic Materials , ERIC COLLINS, JENNIFER GOTTFRIED, US Army Research Laboratory Ignition and deflagration
experiments with small quantities (5-10 mg) of energetic materials were conducted using either a laser-induced plasma or an electrostatic discharge for ignition.
High-resolution emission spectra, time-resolved temperatures, and combustion emission from the deflagration of energetic materials were measured using
advanced diagnostics. Ignition of the energetic materials from the extreme environments created by the laser-induced plasma and electrostatic discharge
showed similar behavior including particle ejection, heating of particles from the plasma/spark, and a shockwave formation. The shock waves generated by the
laser-induced plasma and the electrostatic discharge were analyzed at various energy levels using schlieren imaging.
4:42PM H2.00010 Particle size and surface area effects on the thin-pulse shock initiation of
Diaminoazoxy Furazan (DAAF) , ROSEMARY BURRITT, ELIZABETH FRANCOIS, None Diaminoazoxy furazan (DAAF) has many of
the safety characteristics of an IHE: it is extremely insensitive to impact and friction and is comparable to triaminotrinitrobezene (TATB) in this way. Conversely,
it demonstrates many performance characteristics of a CHE. DAAF has a small failure diameter of about 1.25 mm and can be sensitive to shock under the right
conditions. Large particle size DAAF of 40 m has been ball milled and crash precipitated into a variety of smaller particle sizes. DAAF pellets were tested in
an exploding foil initiator configuration, by varying flyer thickness and diameter, the relation to pulse duration and flyer diameter was examined. Larger particle
sized DAAF requires more energy to initiate and a flyer diameter. We will present the initiation characteristics of DAAF, and the parameter space in which it
can be initiated in a slapper configuration..
4:54PM H2.00011 Nanoscale Heat Conduction in Crystalline Solids , JOEL CHRISTENSON, RONALD
PHILLIPS, None Heat conduction in crystalline solids occurs through the motion of molecular-scale vibrations, or phonons. In continuum scale prob-
lems, there are sufficient phonon-phonon interactions for local equilibrium to be established, and heat conduction is accurately described by Fouriers law.
However, at length scales comparable to the phonon mean free path, Fouriers law becomes inaccurate, and more fundamental descriptions of heat transfer
are required. We are investigating the viability of the phonon Boltzmann Transport Equation (BTE) to describe heat conduction in nanoscale simulations of
the high-explosive material -HMX. By using a combination of numerical and analytic solutions of the BTE, we demonstrate the existence of physical behavior
that is not qualitatively captured by the classical Fouriers law in the nanoscale regime. The results are interpreted in terms of continuum-scale simulations of
shock-induced collapse of air-filled pores in -HMX, which is believed to be a precursory step towards complete detonation of the material.

Session H3 DCMP: Symmetry Protected Topological Phases 262 - dong-Ling Deng, University of Maryland
2:30PM H3.00001 Symmetry protected valence bond solid states and strange correlator , SHIN-
TARO TAKAYOSHI, University of Geneva, PIERRE PUJOL, University of Toulouse, AKIHIRO TANAKA, National Institute for Materials Science We describe
symmetry-protected topological (SPT) properties of quantum antiferromagnets using an effective field theory of nonlinear sigma models with topological Berry
phase terms. We mainly focus on valence-bond-solid states on a two-dimensional square lattice, which has a spatially uniform ground state when the spin
quantum number S is an even integer. By representing the ground state wave functional through a path integral, SPT properties appear in temporal surface
term of a field theory defined in a space whose dimensionality is reduced by one. This representation allows us to conclude that the ground state can be an
SPT state for S = 2 odd integer while topologically trivial for S = 2 even integer. We also show that this temporal surface term in the ground state wave
functional is equivalent to strange correlator, which is proposed as an indicator of SPT phases.
2:42PM H3.00002 Topological mirror insulators in one dimension , ALEXANDER LAU, JEROEN VAN DEN
BRINK, CARMINE ORTIX, Institute for Theoretical Solid State Physics, IFW Dresden In the context of novel topological states of matter protected by
crystalline symmetries, we show that the presence of mirror symmetry leads to a new class of time-reversal invariant topological insulators in one dimension.
These topological mirror insulators are characterized by a nontrivial Z2 topological invariant defined in terms of the partial polarization, which we show to
be quantized in the presence of a 1D mirror point. Their hallmark is an odd number of electronic integer end charges at the mirror-symmetric boundaries of
the system. We check our findings against spin-orbit coupled Aubry-Andre-Harper models which realize this novel topological state of matter. In particular,
we determine the phase diagram, calculate energy spectra, and compute the values of the end charges. We also study the effect of weak on-site disorder to
demonstrate the stability of the topolgical features. Furthermore, we draw conclusions for topological states in the two-dimensional Hofstadter model with
spin-orbit coupling. The presented models could be realized, for instance, with cold-atomic Fermi gases loaded in periodic optical lattices.
2:54PM H3.00003 Effective Models for Topological Phases1 , R. WINKLER, H. DESHPANDE, Northern Illinois
University Edge states in topological insulators (TIs) disperse near one of the time-reversal invariant momenta i with a protected degeneracy at i .
Commonly TIs are distinguished from trivial insulators by the values of one or multiple topological invariants that require an analysis of the bulk band structure
across the Brillouin zone. We propose effective Hamiltonians based on a Taylor expansion about i that provide an accurate description of the protected edge
states though the concept of a Brillouin zone is not part of such effective models. Graphene has served as an archetype for TIs. We show that an expansion
about the graphene M point faithfully describes the protected edge states for both zigzag and armchair edges in graphene ribbons. We show that the edge
states are determined by a band inversion local in k space reflecting the boundary conditions at the edges of the TI. This allows one to select i for the edge
states. Our findings highlight the interplay between boundary conditions in real space and the location of edge states in reciprocal space.
1 Supported by the NSF under grant DMR-1310199

3:06PM H3.00004 The anisotropic Harper-Hofstadter-Mott model: supersolid, striped super-
fluid, and symmetry protected topological groundstates , DARIO HUGEL, Ludwig Maximilian University Munich, HUGO U.
R. STRAND, PHILIPP WERNER, University of Fribourg, LODE POLLET, Ludwig Maximilian University Munich We derive the reciprocal cluster mean-field
method to study the strongly-interacting bosonic Harper-Hofstadter-Mott model. In terms of the hopping anisotropy and the chemical potential, the system
exhibits a rich groundstate phase diagram featuring band insulating, striped superfluid, and supersolid phases. At finite anisotropy we additionally observe in-
compressible symmetry protected topological (SPT) phases, which are analyzed by a newly introduced measure for non-trivial many-body topological properties.
The SPT phases at fillings = 1, 3 exhibit the same symmetries and band fillings as the integer quantum Hall effect, in analog to non-interacting fermions. We
further observe a new SPT phase at = 2, which has no fermionic counterpart, and belongs to the same symmetry class as the quantum spin Hall effect due
to particle-hole symmetry. Incompressible metastable states at fractional filling are also observed, indicating competing fractional quantum Hall phases. The
observed SPT phases are promising candidates for realizing strongly correlated topological phases using cold atoms.
3:18PM H3.00005 Fingerprints of bosonic symmetry protected topological state in a quantum

point contact , RUI-XING ZHANG, CHAO-XING LIU, Department of Physics, The Pennsylvania State University In this work, we study the transport
through a quantum point contact for two-channel interacting helical liquids that exist at the edge of a bilayer graphene under a strong magnetic field. We
identify smoking gun transport signatures to distinguish bosonic symmetry protected topological (BSPT) state from fermionic two-channel quantum spin Hall
(QSH) state in this system. In particular, a novel charge insulator/spin conductor phase is found for a weak repulsive interaction in the BSPT state, while either
charge insulator/spin insulator or charge conductor/spin conductor phase is expected for the two-channel QSH state. In the strong interaction limit, shot noise
measurement for the BSPT state is expect to reveal charge-2e instanton tunneling, in comparison with the charge-e tunneling in the two-channel QSH phase.
3:30PM H3.00006 Multi-scale entanglement Renormalization Ansatz and chiral topological

phases , ZHI LI, ROGER MONG, Univ of Pittsburgh We considered the question of applying the multi-scale entanglement renormalization ansatz
(MERA) to describe chiral topological phases. We rigorously proved a theorem showing the trade-off between the number of orbitals per cell (which roughly
corresponds to the bond dimension) and the correlation length. An interesting corollary is that the bond dimension should grow with the height. Specifically,
we established a No-Go theorem stating that we wont approach a renormalization fixed point if we restricted the bond dimension.
3:42PM H3.00007 Classification of topological band theories with magnetic wallpaper group
symmetries in 2D , MENG HUA, SYED RAZA, University of Virginia, CHING-KAI CHIU, University of Maryland, College Park, JEFFREY C.
Y. TEO, University of Virginia Topological band theories (TBD) of the tenfold Altland-Zirnbauer (AZ) classes with time reversal, particle-hole or chiral
symmetries were classified. On the other hand, crystalline symmetries in two dimensions were classified by the wallpaper group (WG), or the magnetic wallpaper
group (MWG), for example, in an antiferromagnetic medium. In this work, we classify gapped TBD in the presence of both non-spatial AZ symmetries as
well as spatial WG/MWG symmetries. This extends the classification of topological insulators and superconductors to combine non-symmorphic, symmorphic
symmetries and time reversal symmetry.
3:54PM H3.00008 Interaction effects on two-dimensional topological crystalline superconduc-

tors , BOWEN SHI, YUAN-MING LU, Ohio State Univ - Columbus We classify topological crystalline superconductors (TCSCs) of free fermions on
two-dimensional square and triangular lattices, and discuss how the free-fermion classification is modified by strong electronic interactions. In particular we
consider the C4v and C6v point groups of square and triangular lattices, and their associated magnetic point groups. A connection between free-fermion TCSCs
and symmetry-enriched topological orders is established, which allows us to understand the interacting classification.
4:06PM H3.00009 Glide symmetry protected topological phases in interacting bosons and
fermions1 , FUYAN LU, BOWEN SHI, YUAN-MING LU, Ohio State Univ - Columbus We classify and construct glide symmetry protected topological
(GSPT) phases of interacting bosons and fermions in three dimensions. We focus on the systems with U(1) charge conservation and/or time reversal symmetry.
Using a stacked plane construction, we also identify the anomalous surface topological orders of these GSPT phases, one example being the hourglass fermions
in three-dimensional glide-protected topological insulator.
1 The Ohio State University
4:18PM H3.00010 Symmetry Protected Topological Hopf Insulator and its Generalizations ,
FARZAN VAFA, CHUNXIAO LIU, CENKE XU, University of California, Santa Barbara The 10-fold way classification has provided us the prototypes of
topological insulators. The usual wisdom is that even the topological insulators with symmetries beyond the 10-fold way classification can also be understood as
these prototypes enriched with other symmetries. The boundary states of all these prototypes should be either gapless Dirac fermion, Weyl fermion, or Majorana
fermion. One important open question is, can these prototypes represent all possible topological insulators? We study a class of 3d topological insulators whose
topological nature is characterized by the Hopf map and its multi-band as well as 4d generalizations. We identify the symmetry C 0 , a generalized particle-hole
symmetry that gives the Hopf insulator a Z2 classification. We demonstrate that the minimal model of the 3d Hopf insulator must have a Fermi ring on its
boundary, instead of a massless Dirac fermion; though the more generic multi-band version of the Hopf insulator protected by the C 0 symmetry still has a Dirac
fermion on its boundary. Similar phenomena are found for the 4d analogue of the Hopf insulator. We also discuss the relation between the Hopf insulator and
the Weyl and Dirac semimetals, which points the direction for its experimental realization.
4:30PM H3.00011 Symmetry-protected topological insulator and its symmetry-enriched topo-

logically ordered boundary1 , JUVEN WANG, Institute for Advanced Study, XIAO-GANG WEN, Massachusetts Institute of Technology,
EDWARD WITTEN, Institute for Advanced Study We propose a mechanism for achieving symmetry-enriched topologically ordered boundaries for symmetry-
protected topological states, including those of topological insulators. Several different boundary phases and their phase transitions are considered, including
confined phases, deconfined phases, symmetry-breaking, gapped and gapless phases.
1 NationalScience Foundation PHY-1606531, Corning Glass Works Foundation Fellowship, NSF Grant DMR- 1506475 and NSFC 11274192, the BMO
Financial Group and the John Templeton Foundation No. 39901.
4:42PM H3.00012 Topological Electromagnetic Responses of Bosonic Quantum Hall, Topo-
logical Insulator, and Chiral Semi-Metal phases in All Dimensions1 , MATTHEW LAPA, University of Illinois
at Urbana-Champaign, CHAO-MING JIAN, Kavli Institute for Theoretical Physics, University of California, Santa Barbara, PENG YE, TAYLOR HUGHES,
University of Illinois at Urbana-Champaign We calculate the topological part of the electromagnetic response of Bosonic Integer Quantum Hall (BIQH)
phases in odd (spacetime) dimensions, and Bosonic Topological Insulator (BTI) and Bosonic chiral semi-metal (BCSM) phases in even dimensions. To do this
we use the Nonlinear Sigma Model description of bosonic symmetry-protected topological (SPT) phases and the method of gauged Wess-Zumino actions. We
find the surprising result that for BIQH states in dimension 2m 1 (m = 1, 2, . . .), the bulk response to an electromagnetic field A is characterized by a
Chern-Simons term for A with a level quantized in integer multiples of m! (factorial). We also show that BTI states (which have an extra Z2 symmetry) can
exhibit a Z2 breaking Quantum Hall effect on their boundaries, with this boundary Quantum Hall effect described by a Chern-Simons term at level m! 2
. We
explain the factor of m! using a gauge invariance argument, and we also use this argument to characterize the electromagnetic and gravitational responses of
fermionic SPT phases with U (1) symmetry in all odd dimensions. We then go on to consider several additional applications of our results to the study of the
BTI boundary and to BCSM states in even dimensions.
1 ONR YIP Award N00014-15-1-2383, NSF Grant No. NSF PHY-1125915, NSF Grant No. DMR 1408713
4:54PM H3.00013 Many body topological invariants in topological phases with point group
symmetry , KEN SHIOZAKI, HASSAN SHAPOURIAN, SHINSEI RYU, Department of Physics, University of Illinois at Urbana-Champaign A way to
detect topological phases from a given short-range entangled state is discussed. Many body topological invariants are defined as partition functions of topological
quantum field theory (TQFT) on space-time manifolds, for example, real projective spaces. It is expected that by translating TQFT partition functions to
the operator formalism one can get a definition of many body topological invariants made from ground state wave functions and symmetry operations. We
propose that a kind of non-local operator, the partial point group transformation, on a short-range entangled state is a unified measure to detect topologically
nontrivial phases with point group symmetry. In this talk, I introduce (i) the partial rotations on (2+1)d chiral superconductors, and (ii) the Z16 invariant
from the partial inversion on (3+1)d superconductors. These partial point group transformations can be analytically calculated from the boundary theory. We
confirmed that analytical results from the boundary theory match with direct numerical calculations on bulk.
5:06PM H3.00014 Surface field theories of point group symmetry protected topological phases1
, SHENG-JIE HUANG, MICHAEL HERMELE, University of Colorado Boulder We identify various field theories which can be realized on the surface of
three-dimensional point group symmetry protected topological (pgSPT) phases. There exist several parent field theories which can be realized on the surface of
different kinds of three-dimensional pgSPT phases, depending on how the microscopic point group symmetry is embedded in the symmetry group of the field
theory. The anomalies of the surface theories can be found by a dimensional reduction argument. We illustrate this idea by means of some examples, including
topological crystalline insulators with U (1) Z2P symmetry, and bosonic pgSPT phases with C2v symmetry.
1 This work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (BES) under Award number DE-SC0014415.

Session H4 DBIO GSNP: Specificity, Recognition and Coding in Biology 263 - Arvind Murugan,
University of Chicago
2:30PM H4.00001 Temporal coding in gene regulation1 , ANDERS HANSEN, UC Berkeley Cells face the fundamental
problem of having to respond to a nearly unlimited set of distinct input signals with a highly limited set of signaling pathways. Accordingly, many signaling
networks exhibit a bow-tie topology: multiple distinct signal inputs (e.g. hormone or stress exposure) converge on a single master regulator, often a transcription
factor (TF), which then controls the expression of different downstream target genes. This raises the question of how specificity is achieved. We will discuss
recent evidence2 that signal input specificity is encoded through regulation of TF activation dynamics. For example, in budding yeast the master TF Msn2
exhibits short pulses of activity with dose-dependent frequency in response to glucose starvation, but sustained activation with dose-dependent amplitude in
response to oxidative stress3 . Combining high-throughput microfluidics with quantitative time-lapse microscopy, we will show that gene promoters exhibit
different activation timescales (slow vs. fast) and thresholds (low vs. high), such that four extreme promoter classes exist4 . Further, we will show that each
promoter class can be preferentially induced by a specific set of Msn2 dynamics such that four distinct gene expression programs can be encoded in the dynamics
of a single TF5 and that promoter class correlates with gene function. Together, our results reveal a temporal code where cells encode both signal identity and
intensity information in the activation dynamics of TFs and then decode this information at the promoter level. This may allow cells to respond specifically to
many signal inputs despite having few signaling pathways.
1 This research was supported by HHMI.

2 Purvis, J.E. and Lahav, G., 2013. Cell, 152(5), pp.945-956.
3 Hao, N. and OShea, E.K., 2012. NSMB, 19(1), pp.31-39.
4 Hansen, A.S. and OShea, E.K., 2013. MSB, 9(1), p.704.
5 Hansen, A.S. and OShea, E.K., 2016. Current Biology, 26(7), pp.R269-R271.
3:06PM H4.00002 Intrinsic limits to gene regulation by global crosstalk1 , TAMAR FRIEDLANDER,
ROSHAN PRIZAK, CALIN GUET, NICHOLAS H. BARTON, GASPER TKACIK, Institute of Science and Technology Austria Gene activity is mediated by
the specificity of binding interactions between special proteins, called transcription factors, and short regulatory sequences on the DNA, where different protein
species preferentially bind different DNA targets. Limited interaction specificity may lead to crosstalk: a regulatory state in which a gene is either incorrectly
activated due to spurious interactions or remains erroneously inactive. Since each protein can potentially interact with numerous DNA targets, crosstalk is
inherently a global problem, yet has previously not been studied as such. We construct a theoretical framework to analyze the effects of global crosstalk on gene
regulation, using statistical mechanics. We find that crosstalk in regulatory interactions puts fundamental limits on the reliability of gene regulation that are
not easily mitigated by tuning proteins concentrations or by complex regulatory schemes proposed in the literature. Our results suggest that crosstalk imposes a
previously unexplored global constraint on the functioning and evolution of regulatory networks, which is qualitatively distinct from the known constraints that
act at the level of individual gene regulatory elements.
1 Theresearch leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Unions Seventh Framework
Programme (FP7/2007-2013) under REA grant agreement Nr. 291734 (T.F.) and ERC grant Nr. 250152 (N.B.).
3:18PM H4.00003 Biophysical constraints on the computational capacity of biochemical sig-
naling networks1 , CHING-HAO WANG, PANKAJ MEHTA, Physics Department, Boston University Biophysics fundamentally constrains the
computations that cells can carry out. Here, we derivefundamental bounds on the computational capacity of biochemical signaling networks that utilize post-
translational modifications (e.g. phosphorylation). To do so, we combine ideas from the statistical physics of disordered systems and the observation by
Tony Pawson and others that the biochemistry underlying protein-protein interaction networks is combinatorial and modular. Our results indicate that the
computational capacity of signaling networks is severely limited by the energetics of binding and the need to achieve specificity. We relate our results toone of
the theoretical pillars of statistical learning theory, Covers theorem, which places bounds on the computational capacity of perceptrons.
1 PM and CHW were supported by a Simons Investigator in the Mathematical Modeling of Living Systems grant, and NIH Grant No. 1R35GM119461
(both to PM)
3:30PM H4.00004 Scaling of Adaptive Immune System Repertoires , ZACHARY SETHNA, YUVAL ELHANATI,
CURTIS CALLAN, Princeton University The adaptive immune system has evolved a stochastic method called VDJ recombination for the purpose of generating
the necessary receptor diversity to identify all foreign pathogens. Recent work characterizing the probability distributions of this VDJ recombination process in
mouse and human T-cell repertoires shows a massive difference in the corresponding diversities. The increased diversity of the human repertoire is wholly driven
by an increase in the average number of nucleotide insertions in VDJ recombination. In this talk the impact of different insertion profiles is quantified and a
model for the scaling of such repertoires with respect to the size of the repertoire is laid out.
3:42PM H4.00005 Organization of an optimal adaptive immune system. , ALEKSANDRA WALCZAK,

CNRS and ENS, ANDREAS MAYER, ENS, VIJAY BALASUBRAMANIAN, University of Pennsylvania, THIERRY MORA, CNRS and ENS The repertoire
of lymphocyte receptors in the adaptive immune system protects organisms from a diverse set of pathogens. A well-adapted repertoire should be tuned to
the pathogenic environment to reduce the cost of infections. I will discuss a general framework for predicting the optimal repertoire that minimizes the cost
of infections contracted from a given distribution of pathogens. The theory predicts that the immune system will have more receptors for rare antigens than
expected from the frequency of encounters and individuals exposed to the same infections will have sparse repertoires that are largely different, but nevertheless
exploit cross-reactivity to provide the same coverage of antigens. I will show that the optimal repertoires can be reached by dynamics that describes the
competitive binding of antigens by receptors, and selective amplification of stimulated receptors.
3:54PM H4.00006 Inference of selection in the adaptive immune system , YUVAL ELHANATI, CURTIS
CALLAN, Joseph Henry Laboratories, Princeton University, Princeton, THIERRY MORA, Laboratoire de physique statistique, CNRS and Ecole normale
superieure, Paris, France, ALEXANDRA WALCZAK, Laboratoire de physique theorique,, CNRS and Ecole normale superieure, Paris, France The adaptive
immune system can recognize many threats by maintaining a large diversity of immune cells with different membrane receptors. This receptor diversity is based
on initial random sequence generation, using a recombination mechanism, followed by functional selection stages via interactions with self and foreign peptides.
These selection processes shape the initially random receptor ensemble into a functional repertoire that can bind many foreign pathogens. We analyzed high
throughput data of human receptor sequences to infer the selection pressures on particular elements of the receptors using maximum likelihood methods. We
can quantify the global and site-specific selection pressures and disentangle selection on amino acids from biases in the generated repertoire. We find correlations
between generation and initial selection of receptors, and a significant reduction of diversity during selection, suggesting natural evolution of the generating
mechanisms.
4:06PM H4.00007 The role of disorder in olfactory sensing , ANN HERMUNDSTAD, Janelia Research Campus
Olfactory systems perform the remarkable task of sensing a rich and dynamic space of volatile molecules with a limited set of receptors. To support relevant
behaviors, this sensing must provide a faithful embedding of the input space that maps similar odors onto similar receptor representations. We show that
disordered sensingin which a single receptor binds to many odorants, and many receptors bind to any given odorantis an efficient strategy for faithfully
encoding complex odor mixtures with a limited set of receptors. This strategy exploits a key feature of olfactory signals: natural odors are composed of a
relatively small combination of all possible monomolecular odorants, and are thus sparse in the space of molecules. Importantly, the proposed strategy does
not require any fine-tuning to the detailed structure of the olfactory signals. When combined with downstream processing, we show that this strategy supports
flexible associations between odor signals and behaviors. Finally, we provide empirical evidence that the olfactory system implements this sensing strategy.
4:42PM H4.00008 Speed, Dissipation, and Accuracy in Early T-cell Recognition1 , WENPING CUI,
Department of Physics, Boston College, PANKAJ MEHTA, Department of Physics, Boston University In the immune system, T cells can perform self-foreign
discrimination with great foreign ligand sensitivity, high decision speed and low energy cost. There is significant evidence T-cells achieve such great performance
with a mechanism: kinetic proofreading(KPR). KPR-based mechanisms actively consume energy to increase the specificity of T-cell recognition. An important
theoretical question arises: how to understand trade-offs and fundamental limits on accuracy, speed, and dissipation (energy consumption). Recent theoretical
work suggests that it is always possible to reduce the the error of KPR-based mechanisms by waiting longer and/or consuming more energy. Surprisingly, we
find that this is not the case and that there actually exists an optimal point in the speed-energy-accuracy plane for KPR and its generalizations.
1 This work was supported by NIH R35 and Simons MMLS grant.
4:54PM H4.00009 Environmental adaptation of olfactory receptor distributions , TIBERIU TESILEANU,

CUNY-Graduate Ctr, SIMONA COCCO, REMI MONASSON, Ecole normale superieure, VIJAY BALASUBRAMANIAN, University of Pennsylvania Olfactory
sensory neurons (OSNs) in mammals are replaced every few weeks. Each neuron expresses one of hundreds of receptor genes, each with a different binding
profile to a wide array of odorants. Experiments show that after replacement, the proportions of OSNs with different receptor types can change. We propose
that these changes reflect adaptation of newly-born neurons to the olfactory experience of the animal in order to enhance detection of natural odors. We build
a model for olfactory adaptation in which the distribution of receptor types is chosen so that receptor responses form a maximally-accurate representation of
odorant concentrations given a fixed total number of OSNs. For small numbers of neurons, the optimal distribution involves a single receptor type. For large
numbers of neurons, the distribution becomes almost uniform. In intermediate cases, our model predicts that a variation in olfactory environment should lead
to a significant change in the abundances of various receptor types. Such an effect has recently been observed in mice. Our model can be used to predict the
change in receptor distribution given a change in olfactory environment, or conversely, to gain insight about the olfactory environment given measured receptor
affinities and abundances.
5:06PM H4.00010 A competitive binding model predicts the response of mammalian olfactory
receptors to mixtures , VIJAY SINGH, University of Pennsylvania, NICOLLE MURPHY, JOEL MAINLAND, Monell chemical senses center, VIJAY
BALASUBRAMANIAN, University of Pennsylvania Most natural odors are complex mixtures of many odorants, but due to the large number of possible
mixtures only a small fraction can be studied experimentally. To get a realistic understanding of the olfactory system we need methods to predict responses
to complex mixtures from single odorant responses. Focusing on mammalian olfactory receptors (ORs in mouse and human), we propose a simple biophysical
model for odor-receptor interactions where only one odor molecule can bind to a receptor at a time. The resulting competition for occupancy of the receptor
accounts for the experimentally observed nonlinear mixture responses. We first fit a dose-response relationship to individual odor responses and then use those
parameters in a competitive binding model to predict mixture responses. With no additional parameters, the model predicts responses of 15 (of 18 tested)
receptors to within 10 30% of the observed values, for mixtures with 2, 3 and 12 odorants chosen from a panel of 30. Extensions of our basic model with
odorant interactions lead to additional nonlinearities observed in mixture response like suppression, cooperativity, and overshadowing. Our model provides a
systematic framework for characterizing and parameterizing such mixing nonlinearities from mixture response data.
5:18PM H4.00011 A model of olfactory associative learning1 , GAIA TAVONI, VIJAY BALASUBRAMANIAN,
University of Pennsylvania, Department of Physics and Astronomy We propose a mechanism, rooted in the known anatomy and physiology of the vertebrate
olfactory system, by which presentations of rewarded and unrewarded odors lead to formation of odor-valence associations between piriform cortex (PC) and
anterior olfactory nucleus (AON) which, in concert with neuromodulators release in the bulb, entrains a direct feedback from the AON representation of valence
to a group of mitral cells (MCs). The model makes several predictions concerning MC activity during and after associative learning: (a) AON feedback produces
synchronous divergent responses in a localized subset of MCs; (b) such divergence propagates to other MCs by lateral inhibition; (c) after learning, MC responses
reconverge; (d) recall of the newly formed associations in the PC increases feedback inhibition in the MCs. These predictions have been confirmed in disparate
experiments which we now explain in a unified framework. For cortex, our model further predicts that the response divergence developed during learning reshapes
odor representations in the PC, with the effects of (a) decorrelating PC representations of odors with different valences, (b) increasing the size and reliability of
those representations, and enabling recall correction and redundancy reduction after learning.
1 Simons Foundation for Mathematical Modeling of Living Systems

Session H5 DBIO: Bacterial Populations - Interactions and Growth 264 - Jeff Gore, MIT
2:30PM H5.00001 Highly multiplexed and spatially resolved phylogenetic census of microbial
consortia1 , HAO SHI, Department of Physics, Cornell University, IWIJN DE VLAMINCK, Meinig School of Biomedical Engineering, Cornell University
Microbes in the environment frequently live in complex biofilm communities. The spatial relationships between individual cells within a biofilm can provide
insights into the ecology and function of the microbial community. Fluorescence in-situ hybridization experiments have revealed the exquisite spatial organization
of microbial communities in a variety of environments. However, technical limitations of fluorescence imaging have so far significantly limited the number of
observable taxons in a single experiment. We have developed a versatile method to perform highly multiplexed spatial census of microbial communities. We
will present results from application of this technique to human oral biofilms.
1 This work is funded by Cornell University
2:42PM H5.00002 Synchronization and survival of connected bacterial populations , SHREYAS

GOKHALE, AROLYN CONWILL, Massachusetts Institute of Technology, TANVI RANJAN, Harvard University, JEFF GORE, Massachusetts Institute of
Technology Migration plays a vital role in controlling population dynamics of species occupying distinct habitat patches. While local populations are
vulnerable to extinction due to demographic or environmental stochasticity, migration from neighboring habitat patches can rescue these populations through
colonization of uninhabited regions. However, a large migratory flux can synchronize the population dynamics in connected patches, thereby enhancing the risk
of global extinction during periods of depression in population size. Here, we investigate this trade-off between local rescue and global extinction experimentally
using laboratory populations of E. coli bacteria. Our model system consists of co-cultures of ampicillin resistant and chloramphenicol resistant strains that form
a cross-protection mutualism and exhibit period-3 oscillations in the relative population density in the presence of both antibiotics. We quantify the onset of
synchronization of oscillations in a pair of co-cultures connected by migration and demonstrate that period-3 oscillations can be disturbed for moderate rates of
migration. These features are consistent with simulations of a mechanistic model of antibiotic deactivation in our system. The simulations further predict that
the probability of survival of connected populations in high concentrations of antibiotics is maximized at intermediate migration rates. We verify this prediction
experimentally and show that survival is enhanced through a combination of disturbance of period-3 oscillations and stochastic re-colonization events.
2:54PM H5.00003 Population genetics with selection on multiple phases of microbial growth
, MICHAEL MANHART, BHARAT ADKAR, EUGENE SHAKHNOVICH, Harvard University Microbial populations undergo multiple stages of growth,
including a lag phase, an exponential growth phase, and a stationary phase. Both laboratory and wild populations may experience multiple cycles of these
growth dynamics as they explore new environments, or new resources become available. Mutations typically have pleiotropic effects on multiple phases of growth,
and the evolutionary fate of these mutations may depend on all of these effects. We use a simple model of population growth to quantify how selection acts on
these different growth phases. The model shows how tradeoffs between the phases can give rise to complex population dynamics including frequency-dependent
selection, stable and unstable coexistence of multiple strains, and non-transitive selection, where the very notion of a fitness landscape breaks down. In particular,
the model predicts how to tune the competition conditions to alter the balance of these tradeoffs. We compare these results to growth data on E. coli strains
having mutations in the enzyme adenylate kinase. These strains show evidence of such tradeoffs, which we verify in direct competition experiments.
3:06PM H5.00004 Maintenance of cooperation in evolving heterogenous populations with

motility , MARIANNE BAUER, Ludwig-Maximilians Universitt, STEFFEN RULANDS, University of Cambridge/Max Planck Institut PKS, JOERG MAR-
TIN, ERWIN FREY, Ludwig-Maximilians Universitt The presence of cooperation in nature is a fundamental, still unsolved problem in biology. We study the
evolution of cooperation in populations with different motility rates. We show under what conditions cooperation can be maintained in such populations using a
simple implementation of the prisoners dilemma and fitness update mechanism. Specifically, we show why cooperation can be maintained for surprisingly large
costs and high motility rates, and discuss the average motility that is selected after time evolution
3:18PM H5.00005 Host-pathogen interactions and bacterial survival under phage fluctuations ,
ANTUN SKANATA, EDO KUSSELL, New York University NYU Environmental changes can have profound effects on ecosystems, leading to drastic outcomes
such as extinction and desertification. Quantifying, predicting, and ultimately preventing those transitions is a key problem in the field. Our previous work in
microbial systems has shown that fluctuations in environments drive transitions to alternate evolutionary optima, which can be either smooth or abrupt. The
long term growth rate, an analog of free energy for population dynamics, has been used to distinguish under what conditions those transitions will occur. Our
framework, which uses the mean field approximation to compute the long term growth rate in fluctuating environments, is uniquely positioned to treat more
complex dependencies that allow coexistence among species sharing resources or infected by common pathogens. Here we present a simple model of a bacterial
community subjected to fluctuating phage infections that outlines the regimes where species diversity results in long-term stability. We identify prevalent, but
often counter-intuitive, strategies that bacteria use to protect against infection, and find a new general principle in the evolution of phage resistance. Our results,
which predict the transition regimes, have implications for a broad range of ecological models.
3:30PM H5.00006 Biofilm growth program and architecture revealed by single-cell live imaging
, JING YAN, Princeton Univ, BENEDIKT SABASS, HOWARD STONE, NED WINGREEN, BONNIE BASSLER, Princeton University Biofilms are surface-
associated bacterial communities. Little is known about biofilm structure at the level of individual cells. We image living, growing Vibrio cholerae biofilms from
founder cells to ten thousand cells at single-cell resolution, and discover the forces underpinning the architectural evolution of the biofilm. Mutagenesis, matrix
labeling, and simulations demonstrate that surface-adhesion-mediated compression causes V. cholerae biofilms to transition from a two-dimensional branched
morphology to a dense, ordered three-dimensional cluster. We discover that directional proliferation of rod-shaped bacteria plays a dominant role in shaping the
biofilm architecture, and this growth pattern is controlled by a single gene. Competition analyses reveal the advantages of the dense growth mode in providing
the biofilm with superior mechanical properties. We will further present continuum theory to model the three-dimensional growth of biofilms at the solid-liquid
interface as well as solid-air interface.
3:42PM H5.00007 Morphodynamics of growing bacterial colony , PUSHPITA GHOSH, PRASAD PERLEKAR,
NAVDEEP RANA, TIFR Center for Interdisciplinary Sciences Self-organization into multicellular communities is a natural trend of most of the bacteria.
Mutual interactions and competition among the bacterial cells in such multicellular organization play essential role in governing the spatiotemporal dynamics. We
here present the spatiotemporal dynamics of growing bacterial colony using theory and a particle-based or individual-based simulation model of nonmotile cells
growing utilizing a diffusing nutrient/food on a semi-solid surface by their growth and division forces and by pushing each-other through sliding motility. We show
how the resource competition over a fixed amount of food, the diffusion coefficient of the nutrient and the random genetic noise govern the morphodynamics
of a single species and a well-mixed two-species bacterial colonies. Our results show that for a very low initial food concentrations, colony develops fingering
pattern at the front, while for intermediate values of initial food sources, the colony undergoes transitions to branched structures at the periphery and for very
high values of food colony develops smoother fronts.
3:54PM H5.00008 Killing to Fluctuate, or: How Death and Reproduction Drive a Fluctuation-
Response Relation in Biofilms , ARBEN KALZIQI, PETER YUNKER, JACOB THOMAS, Georgia Institute of Technology Unlike
equilibrium atomic solids, biofilms do not experience significant thermal fluctuations at the constituent level. However, cells inside the biofilm stochastically
die and reproduce, provoking a mechanical response. We investigate the mechanical response of biofilms to the death and reproduction of cells by measuring
surface-height fluctuations of biofilms with two mutual predator strains of Vibrio cholerae which kill one another on contact via the Type VI Secretion System.
Biofilm surface topography is measured in the homeostatic limit, wherein cell division and death occur at roughly the same rate, via white light interferometry.
Although biofilms are far from equilibrium systems, measured height correlation functions line up with expectations from a generalized fluctuation-response
relation derived from replication and death events, as predicted by Risler et al. (PRL 2015). Using genetically modified strains of V. cholerae which cannot
kill, we demonstrate that extracted effective temperatures increase with the amount of death and reproduction. Thus, high-precision measurement of surface
topography reveals the physical consequences of death and reproduction within a biofilm, providing a new approach to studying interactions between bacteria
and cells.
4:06PM H5.00009 Experimental Population Dynamics in Fluid Flows , SEVERINE ATIS, BRYAN T. WE-
INSTEIN, Harvard University - Department of Physics, PATRICK SODDARD, ANDREW W. MURRAY, Harvard University - Department of Molecular and
Cellular Biology, DAVID R. NELSON, Harvard University - Department of Physics Transport dramatically alters the evolutionary dynamics of populations.
The diffusive transport of microbial populations has been well explored on agar plates; striking genetic segregation patterns in the populations are observed as
a result of the small population size near the expanding front. We show that these patterns are modified when the microbial populations grow on the top of
an extremely viscous fluid. Both E. coli and S. Cerevisea colonies appear to induce radial flows by emitting surfactants allowing them to rapidly colonize new
territory. We discuss how changing the fluids properties alters the morphology and evolutionary dynamics of the populations, and demonstrate that imposed
fluid flows can be used to study the interplay between evolution and advection.
4:18PM H5.00010 Mathematical Modeling the Geometric Regularity in Proteus Mirabilis

Colonies , BIN ZHANG, YI JIANG, Georgia State Univ, MINSU KIM COLLABORATION Proteus Mirabilis colony exhibits striking spatiotemporal
regularity, with concentric ring patterns with alternative high and low bacteria density in space, and periodicity for repetition process of growth and swarm in
time. We present a simple mathematical model to explain the spatiotemporal regularity of P. Mirabilis colonies. We study a one-dimensional system. Using
a reaction-diffusion model with thresholds in cell density and nutrient concentration, we recreated periodic growth and spread patterns, suggesting that the
nutrient constraint and cell density regulation might be sufficient to explain the spatiotemporal periodicity in P. Mirabilis colonies. We further verify this result
using a cell based model.
4:30PM H5.00011 Growth Mechanism of Microbial Colonies1 , MINHUI ZHU, K. MICHAEL MARTINI, NEIL H.
KIM, NICHOLAS SHERER, JIA GLORIA LEE, THOMAS KUHLMAN, NIGEL GOLDENFELD, Univ of Illinois - Urbana Experiments on nutrient-limited
E. coli colonies, growing on agar gel from single cells reveal a power-law distribution of sizes, both during the growth process and in the final stage when
growth has ceased. We developed a Python simulation to study the growth mechanism of the bacterial population and thus understand the broad details of the
experimental findings. The simulation takes into account nutrient uptake, metabolic function, growth and cell division. Bacteria are modeled in two dimensions
as hard circle-capped cylinders with steric interactions and elastic stress dependent growth characteristics. Nutrient is able to diffuse within and between the
colonies. The mechanism of microbial colony growth involves reproduction of cells within the colonies and the merging of different colonies. We report results
on the dynamic scaling laws and final state size distribution, that capture in semi-quantitative detail the trends observed in experiment.
1 Supported by NSF Grant 0822613

4:42PM H5.00012 Diffusion-mediated growth rules allow assembly of metabolically efficient
colony , YIPEI GUO, MIKHAIL TIKHONOV, MICHAEL P. BRENNER, Harvard University The typical self-assembly program examines how specific
interaction rules can lead to the assembly of desired structures from individual building blocks. This is a natural approach when looking at macromolecular
structures that are held together by molecular interactions. However, spatially-structured colonies such as biofilms emerge from cell growth, analogous to
allowing building blocks to replicate. The final arrangement of different cell types depends on the response of these cells (switching between states, growth
rate, etc.) to local concentrations of diffusible chemicals such as metabolites and morphogens. Here we consider the simplest possible set of rules that can
arise in a colony of cells that exchange intermediates and carry out an overall reaction. We found that incorporating diffusion-mediated growth rules into the
colonys self-assembly program not only gives rise to a diverse range of structures, it can also solve the optimization problem of achieving the metabolically
most efficient structure. While agent-based simulations have commonly been used to explore the effect of specific interaction mechanisms, this self-assembly
perspective brings new types of questions: what structures are easier to assemble, what structures can be obtained with a minimal set of rules.
4:54PM H5.00013 Crosstalk Regulates the Capacity for Robust Collective Decision Making
in Heterogeneous Microbial Communities , TAHIR YUSUFALY, JAMES BOEDICKER, Univ of Southern California Microbial
communities frequently communicate via quorum sensing (QS), where cells produce, secrete, and respond to a threshold level of an autoinducer (AI) molecule,
thereby modulating density-dependent gene expression. However, the biology of QS remains incompletely understood in heterogeneous communities, where
crosstalk between distinct QS systems leads to novel effects. Such knowledge is necessary both for understanding signaling in real microbial communities, and for
the rational design of synthetic communities with designer properties. As a step towards this goal, we investigate the effects of crosstalk between Gram-negative
bacteria communicating via LuxI/LuxR-type QS systems, with acyl-homoserine lactone (AHL) AI molecules. After mapping QS in a heterogeneous community
onto an artificial neural network model, we systematically analyze how heterogeneity regulates the communitys capability for stable yet flexible decision making.
We find that there are preferred distributions of interactions which provide optimal tradeoffs between capacity, or the number of different decisions a population
can make, and robustness, or the tolerance of the community to disturbances. We compare our results to inferences made from experimental data, and critically
discuss implications for the biological significance of crosstalk.
5:06PM H5.00014 Modeling the role of quorum sensing in interspecies competition in biofilms ,
AVANEESH V. NARLA, Department of Physics, Princeton University, Princeton, NJ 08544;, NED S. WINGREEN1 , Department of Molecular Biology, Princeton
University, Princeton, NJ 08544;, DAVID B. BORENSTEIN, Lead Data Scientist, Charity Navigator, 139 Harristown Rd 101, Glen Rock, NJ 07452 Bacteria
grow on surfaces in complex immobile communities known as biofilms, composed of cells embedded in an extracellular matrix. Within biofilms, bacteria often
communicate, cooperate, and compete within their own species and with other species using Quorum Sensing (QS). QS refers to the process by which bacteria
produce, secrete, and subsequently detect small molecules called autoinducers as a way to assess the local population density of their species, or of other species.
QS is known to regulate the production of extracellular matrix. We investigated the possible benefit of QS in regulating matrix production to best gain access
to a nutrient that diffuses from a source positioned away from the surface on which the biofilm grows. We employed Agent-Based Modeling (ABM), a form of
simulation that allows cells to modify their behavior based on local inputs, e.g. nutrient and QS concentrations. We first determined the optimal fixed strategies
(that do not use QS) for pairwise competitions, and then demonstrated that simple QS-based strategies can be superior to any fixed strategy. In nature, species
can compete by sensing and/or interfering with each others QS signals, and we explore approaches for targeting specific species via QS-interference.
1 A.V.N. and N.S.W. contributed equally to this project
5:18PM H5.00015 Light, Imaging, Vision: An interdisciplinary undergraduate course1 , PHILIP

NELSON, Univ of Pennsylvania Students in physical and life science, and in engineering, need to know about the physics and biology of light. In the
21st century, it has become increasingly clear that the quantum nature of light is essential both for the latest imaging modalities and even to advance our
knowledge of fundamental processes, such as photosynthesis and human vision. But many optics courses remain rooted in classical physics, with photons as
an afterthought. Ill describe a new undergraduate course, for students in several science and engineering majors, that takes students from the rudiments of
probability theory to modern methods like fluorescence imaging and Frster resonance energy transfer. After a digression into color vision, students then see how
the Feynman principle explains the apparently wavelike phenomena associated to light, including applications like diffraction limit, subdiffraction imaging, total
internal reflection and TIRF microscopy. Then we see how scientists documented the single-quantum sensitivity of the eye seven decades earlier than ought to
have been possible, and finally close with the remarkable signaling cascade that delivers such outstanding performance. A new textbook embodying this course
will be published by Princeton University Press in Spring 2017.
1 Partially supported by the United States National Science Foundation under Grant PHY-1601894.

Session H6 DPOLY: Polymer Nanocomposites with Crystallizable Components and Fiber Re-
inforcement 265 - Praveen Agarwal, Dow Chemical, Inc.
2:30PM H6.00001 EMPTY SLOT
3:06PM H6.00004 Crystallization behavior of nanocomposites based on poly(L-lactide) and

layered double hydroxides Unbiased determination of the rigid amorphous phases due to the
crystals and the nanofiller. , ANDREAS SCHOENHALS, JING LENG, Bundesanstalt fr Materialforschung und -prfung (BAM), ANDREAS
WURM, CHRISTOPH SCHICK, Universitaet Rostock Semicrystalline polymers have to be described by a three phase model consisting of a mobile amorphous
(MAF), a crystalline (CF), and a rigid amorphous fraction (RAF). For nanocomposites based on a semicrystalline polymer the RAF is due to both the crystallites
(RAFcrystal ) and the filler (RAFfiller ). In most cases a separation of both contributions is not possible without further assumptions. Here polymer nanocomposite
based on poly(L-lactide) and layered double hydroxide nanofiller were prepared. Due to the low crystallization rate of PLA its crystallization can be suppressed
by a high enough cooling rate, and the RAF is due only to the nanofiller. The MAF, CF, and RAF were estimated by Temperature Modulated DSC. For the
first time CF, MAF, RAFcrystal , and RAFfiller could be estimated without any assumption. Two different systems with a different degree of exfoliation were
prepared and discussed in detail.
3:18PM H6.00005 Crystallization in polymer nanocomposites , KYRIAKH CHRISSOPOULOU, HELENA
PERIVOLARI, STEFANOS LEISCH, HELLEN PAPANANOU, SPIROS H. ANASTASIADIS, FORTH-IESL and Univ. of Crete Polymer crystallization is
a very interesting topic since it is responsible for the final properties of the materials. On the other hand, addition of inorganic nanomaterials has been recently
widely used to optimize polymer properties. In this work, the effect of the presence of surfaces and of the severe confinement on polymer morphology and
crystallization are investigated in hydrophilic nanohybrids of poly(ethylene oxide) and silica nanoparticles of different sizes; hybrids with different ratios of the
two kinds of nanoparticles were synthesized as well, to achieve the highest confinement. Differential Scanning Calorimetry (DSC) and X-Ray Diffraction (XRD)
were utilized to investigate the behavior and showed that the polymer chains that were able to crystallize showed a different crystalline behavior in the hybrids
with lower Tm and lower crystallinity. Under severe confinement polymer crystallization was completely suppressed. Moreover, the crystallization kinetics was
investigated with Isothermal Polarized Optical Microscopy (POM) and Isothermal Differential Scanning Calorimetry (DSC) showing different characteristics in
the hybrids compared to that of the neat polymer depending on the silica content. Sponsored by the Greek GSRT (AENAO research project, Action KRIPIS)
3:30PM H6.00006 Interfacial Effect on Confined Crystallization of Poly(ethylene oxide)/Silica

Composites.1 , YUNLAN SU, WEIWEI ZHAO, Chinese Academy of Sciences (CAS), ALEJANDRO MULLER, University of the Basque Country
UPV/EHU, XIA GAO, DUJIN WANG, Chinese Academy of Sciences (CAS) In this study, the interfacial confinement effect of silica (SiO2 ) nanoparticles on
the crystallization behavior of poly(ethylene oxide) (PEO) composites has been systematically investigated considering the size and concentration of SiO2 as
well as the molecular weight (Mw) of PEO in the composites. Only when Mw of PEO is higher than 1100 g/mol but lower than 35000 g/mol, do the composites
with high silica loadings exhibit two crystallization peaks of PEO as determined by differential scanning calorimetry. The first peak at 0 50 C is assigned to the
crystallization of bulk PEO, while the second at 20 to 30 C is attributed to the crystallization of restricted PEO segments. Three-layer (amorphous, interfacial
and bulk) model is proposed to interpret the confined crystallization of PEO/SiO2 composites, which is supported by the results of thermogravimetric analysis
and solid-state 1 H nuclear magnetic resonance. In the amorphous layer, most PEO segments are directly adsorbed on SiO2 surface via hydrogen bonding, while
for the interfacial layer, the conformation is closely connected with the polymer chain length, originating mainly from the inhomogeneous segment mobilities of
adsorbed polymers along the direction perpendicular to the surface of silica.
1 National Natural Science Foundation of China (NSFC) under contract 21574141
3:42PM H6.00007 On the Isothermal Crystallization of PVDF-BaTiO3 Nanocomposites ,

DANIELLE VALDEZ, DORINA CHIPARA, JAMES HINTHORNE, MIRCEA CHIPARA, University of Texas Rio Grande Valley Polyvinylidene fluoride (PVDF)
is an unique polymer with ferroelectric, piezoelectric, and pyroelectric features. Barium titanate is a piezoelectric and ferroelectric ceramic. To enhance the
ferroelectric and piezoelectric features, nanocomposites of polyvinylidene fluoride-barium titanate (PVDF-BaTiO3 ) have been obtained by dispersing BaTiO3
nanoparticles (from Nanostructured & Amorphous Materials Inc.) within PVDF via melt mixing. To achieve an uniform distribution of nanoparticles, the melt
mixing consisted of 3 segments (190 C and 60 rotations per minute (rpm) for 30 minutes, 210 C and 80 rpm for 15 minutes, and 180 C and 6o rpm
for 30 minutes. The mixing was set at a relatively high temperature as the melting temperature of PVDF is about 177 o C. Detailed isothermal Differential
Scanning Calorimetry (DSC) data have been recorded in order to analyze the effect of BaTiO3 nanoparticles on the crystallization of the polymeric matrix. The
DSC data are analyzed within the Avrami approach framework including newer developments (such as Ozawa, and the combined AvramiOzawa). An original
mathematical framework is suggested. Supplementary Raman studies are discussed.
3:54PM H6.00008 Synthesis and characterization of gold nanoparticles in a self-assembled ionic

liquid polymer nanocomposite , HARSHA MAGURUDENIYA, BRYAN RINGSTRAND, Los Alamos National Laboratory, KATHERINE
JUNGJOHANN, Sandia National Laboratories, MILLICENT FIRESTONE, Los Alamos National Laboratory Incorporation of nanoparticles(NPs) into polymer
matrices has attracted interest, offering a means to create multi-functional materials combining the attributes of polymers (flexibility, processability, mechanical
durability) with the opto-electrical properties of NPs. Synthesis of a self-supporting, hierarchically structured Au NP-network polymer was accomplished via
a one-pot reaction employing a mesophase of AuCl3 and an imidazolium based-ionic liquid (IL) containing a acrylate group. In-situ generation of NPs was
achieved by reduction of Au3+ which in turn yields concomitant initiation of the polymerization of the mesophase. FT-IR and thermal analysis confirmed acrylate
cross-linking. X-ray scattering confirms preservation of the mesophase within the NP composite. TEM showed a distribution of the NPs within the composite
of primarily non-spherical morphologies. The co-integration of a macromer, PEG diacrylate, served as a reducing agent for the Au and the amount incorporated
into the mesophase allowed for manipulation of the swelling factor of the resultant nanocomposite in a ethanol, providing means to modulate the plasmonic
resonance of the NPs. This methodology provides means for organizing NPs within the structured regions of the poly(IL) matrix. Such composites may be of
interest for photonic/sensing applications.
4:06PM H6.00009 Three dimensional visualization of voids in fiber reinforced composites using
dual energy x-ray computed tomography , YASUHITO SUZUKI, BRANDEN KAPPES, DYLAN COUSINS, JOHN DORGAN, Colorado
Sch of Mines Fiber-reinforced composites (FRCs) become more and more common in many applications including automotives, wind turbine blades, and
aerospace materials because of their superior mechanical properties. As the superior properties originate from the high strength and high modulus of fibers
along the fiber direction, the material is highly anisotropic. Thus, the existence of voids may significantly affect the properties of FRCs. Although acoustic
spectroscopy is used as a standard method to detects voids, it does not provide the detailed shape of voids. Here, we demonstrate that the use of dual energy
x-ray computed tomography enables us to three dimensionally visualize voids. While conventional x-ray CT scan cannot differentiate air and polymer matrix
due to their similar attenuation against x-rays, by using high energy and low energy X-ray, dual x-ray CT scan provides better separation between air and the
matrix. Not only spherical voids in the matrix but also irregularly shaped voids because of the physical contact to fibers are visualized. This information can be
utilized to optimize the processing conditions and sizing chemistry of the fibers.
4:18PM H6.00010 Biomimetic Thermo-Responsive Polymer Nano-Composites. , JOAO MAIA,

SHAGHAYEGH KHANI, ELVIS CUDJOE, Case Western Reserve University, STUART ROWAN, University of Chicago, CASE WESTERN RESERVE UNI-
VERSITY TEAM, UNIVERSITY OF CHICAGO TEAM Responsive polymer nano-composites have been fabricated with an inspiration from the defense
mechanism of sea cucumbers, whose mechanical properties undergo a dramatic change upon exposure to an external stimulus. In order to make nano-
composites that mimic this behavior, polymers with LCST behavior were grafted onto CNC nano-rods and subsequently incorporated into a viscoelastic matrix.
The material was then found to show thermal stiffening properties upon exposure to a temperature above the LCST transition point and it was hypothesized
that this transition is due to formation/breakage of a network that happens as a result of switching on/off the attractive interactions between the hydrophilic
nano-rods. In the present study, we develop a mesoscale simulation model in order to study the same system and examine the validity of this hypothesis. Using
Energy Conserving Dissipative Particle Dynamics we will monitor the structural changes in the system as the temperature is increased above the LCST point.
Our results show that upon the collapse of the grafted chains in response to temperature, attractive interactions between the nano-rods are switched on and a
network is formed. These findings are in agreement with the experimental results and confirm the proposed structural model.
4:30PM H6.00011 Solvent Evaporation Induced Assembly in Binary Mixtures of
Nanoparticles1 , SHENGFENG CHENG, YANFEI TANG, Virginia Polytechnic Institute and State University, GARY GREST, Sandia National Labora-
tories Large-scale molecular dynamics simulations are used to study the ordering induced by evaporating the solvent from a solution containing nanoparticles
of two different sizes. A thick fluid film containing the solvent and nanoparticles in contact with the solvent vapor is first equilibrated. In this initial state there
is an excess of the smaller nanoparticles near the liquid/vapor interface. The solvent evaporation process is initiated by removing the vapor at a controlled rate
from a region far from the interface. Our results show that the ordering of nanoparticles is determined by the competition between the evaporation-induced
movement of the liquid/vapor interface and the diffusion of the nanoparticles, which can be characterized by a dimensionless Peclet (P e) number for each
type of nanoparticles. When P e 1 for both nanoparticles, the accumulation of the smaller nanoparticles near the interface is enhanced during evaporation.
However, when P e > 1 for the larger nanoparticles while P e < 1 for the smaller ones, the ordering exhibits the opposite trend with the larger nanoparticles
accumulating near the interface. Our results reveal the critical role of the evaporation rate of the solvent on controlling the distribution of nanoparticles.
1 Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund (PRF 56103-DNI6), for support of this research.
4:42PM H6.00012 Electrospinning of Polymer Blend and Core Shell Polymeric Structures ,
OSCAR J. GUERRERO, JAVIER MACOSSAY TORRES, SERVANDO A. GARZA, DORINA CHIPARA, MIRCEA CHIPARA, The University of Texas Rio
Grande Valley Electrospinning is a relatively new technique to obtain polymer nanofibers. The availability of submicron fillers makes possible the production
of one dimensional nanocomposites. The diameter of polymer nanofibers and related structures is ranging between from 104 m to 109 m. The production
of polystyrene (PS) nanofibers, polyvinylidene fluoride (PVDF) nanofibers, PS-PVDF blend nanofibers and of PS-PVDF nanofibers with core-shell morphology
is reported. The production of PS-PVDF blend nanofiber is possible as a common solvent dimethylacetamide has been used to obtain the polymeric solutions.
The mats have been dried in an oven at 75 o C for 24 hours. Solvent removal was confirmed by TGA. The diameters and lengths distributions of the as obtained
nanofibers have been determined by optical microscopy and scanning electron microscopy. Structural studies on the as obtained nanofibers were performed by
Raman spectroscopy and Wide Angle X-Ray spectroscopy, and Differential Scanning Calorimetry. Attention will be focus on the conversion of the alpha phase
PVDF (paraelectric) into the beta phase (ferroelectric).
4:54PM H6.00013 Physical or Chemical Aging of PLGA Electrospun Fibers Related to its
Sequence Distribution , SHANSHAN XU, CHENHONG WANG, BIN XIAO, CHARLES HAN, None Biodegradable aliphatic polyesters such as
poly(lactic-co-glycolic acid) (PLGA) have been studied for decades and widely used in life sciences. However, the major problems encountered in time-controlled
drug delivery, stress maintenance, aging and degradation of this kind of copolymer are lack of stability, which are relied on both molecular weight distribution
and sequence distribution. Based on commonly used ring-opening polymerization, PLGA with different sequence distribution was synthesized by controlling the
transesterfication. Detailed investigations on electrospun PLGA fibers were carried out to identify the major factor of physical aging or chemical aging. With
stretched polymer chains in electrospun fibers, the physical aging could be obtained by both entropy relaxation and contraction of the fibrous membrane. Even
under low humidity and low temperature far away from the glass transition temperature, the physical aging of polymer with broad sequence distribution can be
intense. These previously unidentified properties can still be improved in regulated clinical application if approached from a different angle.
5:06PM H6.00014 Biocompatible, Tactic PMMA Blend Fibers: Exploring Stereocomplex For-
mation , SUYING WEI, TANUSREE SARKER, JAISHRI SHARMA, YANG LU, ASHWININ KUCKNOOR, LAUREN WASHBURN, EVAN WUJCIK, Lamar
University Poly(methyl methacrylate), PMMA stereocomplex is among the most interesting synthetic helix that has demonstrated great potential in appli-
cations where controlled molecular environment helps facilitate the desired structure/functions. For example, stereocomplex thin film surface better supported
the enzymatic activities than its individual counterpart. Molecular dynamics simulation indicated that local rigidity and functionalities of stereoregular polymers
contributed to the varied surface tension. Electrospun fibers demonstrated stereocomplex formation from the tactic PMMA blend gel. Inspired by the promising
studies in the literature, we prepared electrospun fibers of i- and s-PMMA blends at various ratios from different solvents and subsequently investigated their
physicochemical and biological properties. Surface morphology and wettability were characterized by scanning electron microscopy and contact angle measure-
ment respectively. The relative thermal stability was disclosed by thermal gravimetric analysis, while differential scanning calorimetry was used to study the phase
behaviors of the blend fibers, and indication of stereocomplex formation was observed for one specific ratio which showed an extra melting peak. Furthermore,
the biocompatibility and effects on cell adhesion and growth behavior were explored using a model mammalian HeLa cell line.
5:18PM H6.00015 Monte Carlo Simulation of Amyloid Protofibril Formation , MATTHEW S. WILSON,
GUANGJIE SHI, Center for Simulational Physics, University of Georgia, THOMAS WUST, Scientific IT Services, ETH Zurich, DAVID P. LANDAU, Center for
Simulational Physics, University of Georgia, FRIEDERIKE SCHMID, Institute of Physics, Johannes Gutenberg University Aggregation processes of amyloid
protofibrils are studied using the replica-exchange Wang-Landau (REWL)1 algorithm to simulate multiple interacting model peptides. The H0P model2 , which
adds an additional neutral polarity group to the classic hydrophobic-polar (HP) model3 , is used for simplicity and efficiency. Constituent peptides are modeled as
short, intrinsically disordered H0P sequences, which do not form globular structures individually but self-assemble to form various aggregated structures. Using
the parallelized sampling framework, the density of states is determined and the minimal energy state is identified. From thermodynamic quantities, the effects
of peptide concentration are studied for the formation of protofibrillar structures.
1 T. Vogel, Y. W. Li, T. Wust, and D. P. Landau, Phys. Rev. E 90, 023302 (2014).
2 G. Shi, T. Wust, Y. W. Li, and D. P. Landau, J. Phys.: Conf. Ser. 640, 012017 (2015).
3 K. A. Dill, Biochemistry 24, 1501 (1985); K. F. Lau and K. A. Dill, Macromolecules 22, 3986 (1989).

Session H7 DCOMP DCP DMP: First-Principles Modeling of Excited-State Phenomena III:
TDDFT 266 - Andre Schleife, University of Illinois at Urbana-Champaign
2:30PM H7.00001 Excitons in solids with time-dependent density-functional theory: the long-
range corrected kernel and beyond , YOUNG-MOO BYUN, CARSTEN ULLRICH, Univ of Missouri - Columbia Time-dependent
density-functional theory (TDDFT) can describe the optical properties of solids in principle more efficiently than the Bethe-Salpeter equation, but the construction
of good approximations to the exchange-correlation (xc) kernel is challenging. Since the long-range (1/q 2 ) behavior is a key for producing bound excitons
in solids, many long-range corrected (LRC) xc kernels have been proposed, among them the so-called bootstrap kernel. However, closely related LRC-type
kernels have been reported in the literature to yield conflicting results. Here, we reveal the origin of the confusion, present a new choice-free LRC kernel which
yields exciton binding energies of semiconductors and insulators accurately and efficiently, and discuss the general limitations of LRC-type xc kernels. This work
was supported by NSF Grant DMR-1408904
2:42PM H7.00002 Transient Spectra in TDDFT: Corrections and Correlations , JOHN PARKHILL,
TRIET NGUYEN, Univ of Notre Dame We introduce an atomistic, all-electron, black-box electronic structure code to simulate transient absorption (TA)
spectra and apply it to simulate pyrazole and a GFP chromophore derivative1 . The method is an application of OSCF2, our dissipative extension of time-
dependent density functional theory. We compare our simulated spectra directly with recent ultra-fast spectroscopic experiments, showing that they are usefully
predicted. We also relate bleaches in the TA signal to Fermi-blocking which would be missed in a simplified model. An important ingredient in the method is
the stationary-TDDFT correction scheme recently put forwards by Fischer, Govind, and Cramer which allows us to overcome a limitation of adiabatic TDDFT.
We demonstrate that OSCF2 is able to predict both the energies of bleaches and induced absorptions, as well as the decay of the transient spectrum, with only
the molecular structure as input. With remaining time we will discuss corrections which resolve the non-resonant behavior of driven TDDFT, and correlated
corrections to mean-field dynamics.
1 T. Nguyen J. Koh and J. Parkhill Journal of Physical Chemistry Letters, 2016
2:54PM H7.00003 Theoretical design of near - infrared organic compounds. , KATARZYNA BRYMORA,
LAURENT DUCASSE, University of Bordeaux, OLIVIER DAUTEL, Universit Montpellier 2, CHRISTINE LARTIGAU-DAGRON, Universit de Pau et des Pays
de lAdour, FRDRIC CASTET, University of Bordeaux The world follows the path of digital development faster than ever before. In consequence, the
Human Machine Interfaces (HMI) market is growing as well and it requires some innovations. The goal of our work is to achieve an organic Infra-Red (IR)
photodetectors hitting the performance requirements for HMI applications. The quantum chemical calculations are used to guide the synthesis and technology
development. In this work, in the framework of density functional theory (DFT) and time-dependent density functional theory (TD-DFT), we consider a large
variety of materials exploring small donor-acceptor-donor molecules and copolymers alternating donor and acceptor monomers. We provide a structure-property
relationship in view of designing new Near-Infrared (NIR) absorbing organic molecules and polymers.
3:06PM H7.00004 Application of non-adiabatic electron dynamics to non-linear response and

electrical conductivity of materials1 , ALFREDO A. CORREA, Quantum Simulations Group, Lawrence Livermore National Laboratory
Real-time Time dependent density functional theory gives us access to detailed evolution of quantum electronic system, both in the linear and the non-linear
regime. As the power and scale of TDDFT computer simulations grows, new phenomena can be captured and studied by this technique. In this talk, we present
a new method and simulation results regarding materials undergoing particle radiation and its relationship to the optical response and conductivity. We obtain
that there is a minimum of the DC-electrical conductivity as a function of current in a disordered metallic system and present a model that can explain these
simulation results.
1Prepared by LLNL under Contract DE-AC52-07NA27344, performed at the Energy Dissipation to Defect Evolution Center, an EFRC funded by the
U.S. DOE (Award Number 2014ORNL1026).
3:42PM H7.00005 TDDFT excitations in polymer density-functional first-principles calcula-

tions , JOHN MINTMIRE, Oklahoma State University Over the past several years we have made substantial progress in developing an approach for
density-functional electronic structure calculations on quasi-one-dimensional nanostructures with helical periodic symmetry. This approach calculates a first-
principles total energy and band structure using an all-electron Gaussian-basis set. In this talk we discuss the application of a Casida-equation scheme to
calculate excitation energies and excited states in such nanostructures within a time-dependent density-functional theory (TDDFT) approach. We present some
preliminary results for carbon nanotubes and graphitic nanoribbons where we examine localization trends in the excited states. This research was supported in
part by an appointment to the Higher Education Research Experience for Faculty sabbatical program at Oak Ridge National Laboratory program.
3:54PM H7.00006 Maxwell+TDDFT multiscale method for light propagation in thin-film

semiconductor1 , MITSUHARU UEMOTO, KAZUHIRO YABANA, Center of Computational Sciences, University of Tsukuba First-principles
time-dependent density functional theory (TDDFT) has been a powerful tool to describe light-matter interactions and widely used to describe electronic excita-
tions and linear and nonlinear optical properties of molecules and solids. We have been developing a novel multiscale modeling to describe a propagation of light
pulse in a macroscopic medium combining TDDFT and Maxwell equations. In the method, the finite-difference time-domain (FDTD)-like electromagnetism
(EM) calculation is carried out in a macroscopic grid. At each grid point, the time-dependent Kohn-Sham equation is solved in real time. In the presentation,
we show applications of this method to the 1D/2D propagations of femtosecond laser pulses through a thin-film semiconductor.
1 Thiswork was supported in part by MEXT as a social and scientific priority issue (Creation of new functional devices and high-performance materials
to support next-generation industries; CDMSI) to be tackled by using post-K computer.
4:06PM H7.00007 Examining Physical and Numerical Approximations in Real-Time TDDFT

Non-Equilibrium Dynamics Simulations for Determining Electronic Stopping Power , DILLON C. YOST,
University of North Carolina - Chapel Hill, YI YAO, University of North Carolina at Chapel Hill, YOSUKE KANAI, University of North Carolina - Chapel Hill
The accurate prediction of electronic stopping power, the rate of energy transfer from swift ions to electrons in matter, is of great importance in developing future
technologies in areas such as nuclear energy, space electronics, and thermal neutron detection. In recent years, real-time time-dependent density functional theory
(RT-TDDFT) has been employed to calculate electronic stopping power from first principles. While the predictions from these first-principles non-equilibrium
simulations agree very well with experimental data for ion velocities below the so-called Bragg peak of the electronic stopping power curve, in all cases there
remains a significant underestimation of experimental results beyond the Bragg peak. In this work, we thoroughly inspect the details of RT-TDDFT electronic
stopping simulations by examining various physical and numerical approximations employed in practical calculations.
4:18PM H7.00008 Non-adiabatic approximations and exact conditions in TDDFT1 , JOHANNA I.

FUKS, Hunter College of City University of New York, SOEREN E. B. NIELSEN, Max Planck Institute for the Structure and Dynamics of Matter , NEEPA T.
MAITRA, Hunter College of City University of New York Almost all calculations today in time-dependent Density Functional Theory (TDDFT) utilize an
adiabatic approximation for the exchange-correlation potential, however it is known that non-adiabatic features of the exact potential can have a large impact on
the dynamics, especially when a system is driven far from its ground state. In this work, we explore the development of non-adiabatic functional approximations
based on the decomposition of the exact exchange-correlation potential in terms of an interaction component and a kinetic component [J. Chem. Phys. 140,
18A515 (2014)]. In particular, we investigate different approximations to these two components in the light of the fulfilment of the following exact conditions:
zero force theorem, harmonic potential theorem, memory condition and constant resonances condition. We study several cases of non-equilibrium dynamics and
correlate poor performance with the violation of one or more of these exact conditions.
1 DOE, NSF
4:30PM H7.00009 Time-dependent density-functional approach for exciton binding energies ,
ARITZ LEONARDO1 , Department of Applied Physics II, UPV-EHU, Leioa, Spain, AITOR BERGARA2 , Deparment of Condensed Matter Theory, UPV-EHU,
Leioa, Spain Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent
density-functional theory (TDDFT). Ullrich and co-workers adapted the Casida equation formalism for molecular excitations to periodic solids, which allows to
obtain in a direct way, exciton binding energies without having to evaluate the response function. However, in this type of calculations the problem always arises
from the lack of proper long-range behavior of the exchange correlation kernels in general. From a computational point of view, the kernels that exhibit Coulomb
like tails need a special attention in periodic solids. More recently, Sundararaman and Arias developed an original and efficient method based on the Minimum
Image Convention (MIC) in which Coulomb type interactions are truncated on Wigner-Seitz super-cells for the calculation of exchange energies of periodic
solids. We have implemented this numerical scheme for the direct calculation of exciton binding energies of various small- and large-gap semiconductors, as the
earlier mentioned Casida formalism resembles Fock type exchange integrals.
1 Donostia international Physics Center, Paseo Manuel Lardizabal 4, 2001 Donostia, Spain
2 Donostia international Physics Center, Paseo Manuel Lardizabal 4, 2001 Donostia, Spain
4:42PM H7.00010 Using the particle-hole map to analyze charge transfer excitations in molec-
ular complexes1 , EDWARD A PLUHAR, University of Missouri - Columbia, YONGHUI LI, Tianjin University, CARSTEN A ULLRICH, University
of Missouri - Columbia The particle-hole map (PHM) is a computational tool to visualize electronic excitations (calculated using time-dependent density-
functional theory), based on representations in canonic molecular orbital transition space. We have effectively demonstrated the PHMs ability to map out
the origins and destinations of electrons and holes and, hence, the roles of different functional units of organic molecules during an excitation. Beyond the
standard canonical representation, transformation to localized orbitals is a common technique. We analyze the PHM as a visualization tool for both canonical
and localized molecular orbital representations in various inorganic and organic charge-transfer complexes.
1 This work was supported by NSF Grant DMR-1408904
4:54PM H7.00011 Insights of the Ultrafast Charge Transfer Process in CdSe Quantum
Dot/Organic Molecule System: A Real-Time Time-Dependent Ab Initio Study. , ZHI WANG, JAN-
PHILIP MERKL, MONA RAFIPOOR, HOLGER LANGE, Institute of Physical Chemistry, University of Hamburg, LIN-WANG WANG, Lawrence Berkeley
National Laboratory, GABRIEL BESTER, Institute of Physical Chemistry, University of Hamburg We report for the first time a real-time time-dependent
density function theory (rt-TDDFT) simulation on experimental size CdSe quantum dot/organic molecule system, to analyze its ultrafast (femtosecond to
sub-picosecond) photoexcited charge transfer (CT) dynamics. Non-adiabatic dynamic details, such as the size-dependence of CT process, the carrier separation
and cooling, the electron-phonon interaction and Auger-assisted process are presented using our high-efficient rt-TDDFT package. Our results are in excellent
agreement with experiment data.
5:06PM H7.00012 Ab initio evidence for nonthermal characteristics in ultrafast laser melting
, CHAO LIAN, Chinese Academy of Sciences (CAS), SHENGBAI ZHANG, Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic
Institute, SHENG MENG, Chinese Academy of Sciences (CAS) Laser melting of semiconductors has been observed for almost forty years; surprisingly, it is not
well understood where most theoretical simulations show a laser-induced thermal process. Ab initio nonadiabatic simulations based on real-time time-dependent
density functional theory reveals for the first time intrinsic nonthermal melting of silicon, at a temperature far below thermal melting temperature of 1680 K.
Both excitation threshold and time evolution of diffraction intensity agree well with experiment. Nonthermal melting is attributed to excitation-induced drastic
changes in bonding electron density, and subsequent decrease in melting barrier, rather than lattice heating as previously assumed in the two-temperature
models.
5:18PM H7.00013 Simulating Excitons in MoS2 with Time-Dependent Density Functional

Theory , CEDRIC FLAMANT, GRIGORY KOLESOV, EFTHIMIOS KAXIRAS, Harvard University Monolayer molybdenum disulfide, owing to its
graphene-like two-dimensional geometry whilst still having a finite bandgap, is a material of great interest in condensed matter physics and for potential
application in electronic devices. In particular, MoS2 exhibits significant excitonic effects, a desirable quality for fundamental many-body research. Time-
dependent density functional theory (TD-DFT) allows us to simulate dynamical effects as well as temperature-based effects in a natural way given the direct
treatment of the time evolution of the system. We present a TD-DFT study of monolayer MoS2 exciton dynamics, examining various qualitative and quantitative
predictions in pure samples and in the presence of defects. In particular, we generate an absorption spectrum through simulated pulse excitation for comparison
to experiment and also analyze the response of the exciton in an external electric field.In this work we also discuss the electronic structure of the exciton in
MoS2 with and without vacancies.

Session H8 DCOMP: Electrons, Phonons, and Electron Phonon Scattering II 267 - David Singh,
University of Missouri
2:30PM H8.00001 First-principles modeling of resonant Raman scattering for the understand-
ing of phonons and electrons in nanomaterials1 , LIANGBO LIANG, Oak Ridge National Laboratory, VINCENT MEUNIER,
Rensselaer Polytechnic Institute, JIA-AN YAN, Towson University, BOBBY SUMPTER, Oak Ridge National Laboratory Raman spectroscopy is a popular
tool that can probe both phonons and electrons of the materials. First-principles modeling is important in aiding the understanding of experimental data. Raman
modeling is typically based on the classical Placzek approximation and limited to the non-resonant condition, and thus the laser energy dependence of Raman
intensities could not be captured. Here we showed that resonant Raman scattering could be captured by upgrading the classical approach, i.e., by calculating
the dynamic dielectric tensor at the laser energy instead of the commonly used static value at zero energy. Our method was successfully applied to recently
synthesized atomically precise graphene nanoribbons, and revealed the photon-energy-dependent Raman intensity of the radial breathing like mode (RBLM),
which explained experimental observations that RBLM can be only observed in certain laser energies. Additionally, we also explored anisotropic 2D material,
ReS2, and found that the angle-resolved Raman polarization dependence of its Raman modes is sensitive to the laser energy, as confirmed by recent experiments.
The intricate electron-phonon coupling could lead to no simple rule for using Raman polarization dependence to determine the crystalline orientation.
1 LL is supported by Eugene P. Wigner Fellowship at Oak Ridge National Laboratory and CNMS (a DOE Office of Science User Facility).
2:42PM H8.00002 Nonadiabatic electron-phonon coupling and hot carrier relaxation in amor-
phous silicon , TAE-HO PARK, SungKyunKwan Univ. Korea, MARK LUSK, Colorado School of Mines, United States Energy and optoelectronics
applications for quantum confined silicon dots generally require an efficient means of collecting and distributing charge carriers. This has led us to consider
quantum dots encapsulated within a hydrogenated amorphous silicon matrix which plays a critical role in photon collection, hot carrier cooling and transport. A
theoretical framework to quantify the phonon assisted charge transfer and the carrier relaxation rates in both amorphous and crystalline Si has been developed
based on nonadiabatic coupling (NAC). The vibrational part in these rates is obtained analytically using an extended Frank-Condon formulation, while the
electronic part is numerically calculated using a combination with Time-Dependent Density Functional Theory (TD-DFT) and Density Functional Perturbation
Theory (DFPT). We use this new methodology to predict cooling rates and transport mobilities for amorphous silicon, and these predictions compare well with
experimental measurements. The approach is then extended to calculate analogous values for nanocrystalline silicon, allowing us to propose a likely conduction
mechanism for carrier transport through such mixed amorphous/crystalline materials.
2:54PM H8.00003 Electron-phonon interactions in transport properties of WO3 1 , WENNIE WANG,

YOUNGHO KANG, BURAK HIMMETOGLU, KARTHIK KRISHNASWAMY, Univ of California - Santa Barbara, ANDERSON JANOTTI, University of
Delaware, CHRIS G. VAN DE WALLE, Univ of California - Santa Barbara High doping concentrations can be achieved in tungsten trioxide (WO3 ), which
has an ABO3 perovskite structure with an empty A site. Using first-principles calculations, we investigate the role of LO phonon scattering in electron transport.
We use density functional theory to calculate electronic structure and vibrational spectra. Various approaches to electron-phonon coupling are investigated, and
the role of spin-orbit splitting in the scattering mechanisms is examined. We compare WO3 to other perovskites and find that the mobility of WO3 is enhanced
due to the absence of an A-site atom and the presence of spin-orbit coupling.
1 This work was supported by ONR.
3:06PM H8.00004 Thermal Transport in Thermoelectric Materials with Chemical Bond Hier-
archy , WENQING ZHANG, Shanghai University Understanding thermal transport in complex materials is a critical issue in searching for high-performance
thermoelectric materials. This talk will summarize our recent work on the diverse lattice dynamics and unusual thermal transport in compound materials with
different level of structural complexity. Usually, the thermal transport is described by the traditional concept of phonon and phonon scattering anharmonicity.
A concept of part-crystalline part-liquid state (or liquid-like), and even part-crystalline part-glass state (or glass-like), was demonstrated in some materials such
as Cu3 SbSe3 and Cu2 (S,Se) with chemical-bond hierarchy, in which certain constituent species weakly bond to other part of the crystal. Those materials
intrinsically manifest the coexistence of rigid crystalline sublattices and the other fluctuating noncrystalline sublattices with large atomic displacement amplitude
and even flow of the subgroups of atoms. The large-amplitude vibrations and liquid-like flow of atoms generate unusual severe phonon scattering and thermal
damping due to the collective low-frequency vibrations similar to the Boson peak in amorphous or liquid materials, leading to the phenomenon of phonon
scattering beyond the traditional anharmonicity.
3:42PM H8.00005 Vibrational properties and electron-phonon coupling in Ga2O3 from first
principles , EMMANOUIL KIOUPAKIS, KELSEY MENGLE, GUANGSHA SHI, Materials Science and Engineering, University of Michigan Ga2O3 is
a wide band-gap semiconductor that is used in an increasing number of applications, such as power electronics and deep-UV emission. One feature of this material
is its low thermal conductivity, which although detrimental for power electronics, it may enable applications in thermoelectric devices. We investigated the
vibrational and electron-phonon coupling properties of Ga2O3 with first-principles calculations based on density functional theory, density functional perturbation
theory, and the GW method. We will discuss calculated results for the phonon properties (frequencies, heat capacity, sound velocities, isotope effects), electron-
phonon coupling, and transport coefficients (Seebeck coefficient, electrical conductivity, and estimated electronic figure of merit ZTe). Our results demonstrate
the applicability of -Ga2O3 for thermoelectric applications under appropriate doping and temperature conditions. This research was supported by the National
Science Foundation through Grant No. DMR-1534221 and the GRFP through Grant No. DGE 1256260. Computational resources were provided by the DOE
NERSC facility under Contract No. DE-AC02-05CH11231 and by XSEDE, supported by NSF grant ACI-1053575.
3:54PM H8.00006 High-field Transport in Low Symmetry -Ga2 O3 Crystal.1 , KRISHNENDU GHOSH,
UTTAM SINGISETTI, University at Buffalo High-field carrier transport plays an important role in many disciplines of electronics. Conventional transport
theories work well on high-symmetry materials but lacks insight as the crystal symmetry goes down. Newly emerging materials, many of which possess low
symmetry, demand more rigorous treatment of charge transport. We will present a comprehensive study of high-field transport using ab initio electron-phonon
interaction (EPI) elements in a full-band Monte Carlo (FBMC) algorithm. We use monoclinic -Ga2 O3 as a benchmark low-symmetry material which is
also an emerging wide-bandgap semiconductor. -Ga2 O3 has a C2m space group and a 10 atom primitive cell. In this work the EPIs are calculated under
density-functional perturbation theory framework. We will focus on the computational challenges arising from many phonon modes and low crystal symmetry.
Significant insights will be presented on the details of energy relaxation by the hot electrons mediated by different phonon modes. We will also show the
velocity-field curves of electrons in different crystal directions.
1 Theauthors acknowledge the support from the National Science Foundation grant (ECCS 1607833). The authors also acknowledge the computing
support provided by the Center for Computational Research at the University at Buffalo.
4:06PM H8.00007 Automated combinatorial method for fast and robust prediction of lattice
thermal conductivity , JOSE J PLATA, PINKU NATH, DEMET USANMAZ, CORMAC TOHER, Dept. of Mechanical Engineering and Materials
Science, Duke University, MARCO FORNARI, Dept. of Physics, Central Michigan University, MARCO BUONGIORNO NARDELLI, Dept. of Physics, Univ.
of North Texas, STEFANO CURTAROLO, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University The lack of computationally
inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, l , without computing the anharmonic force constants or
performing time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity
materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye
temperature, a , and the Gruneisen parameter, . Furthermore, different definitions can be used for these two quantities depending on the model or approximation.
Here, we present a combinatorial approach based on the quasi-harmonic approximation to elucidate which definitions of both variables produce the best predictions
of l . A set of 42 compounds was used to test accuracy and robustness of all possible combinations. This approach is ideal for obtaining more accurate values
than fast screening models based on the Debye model, while being significantly less expensive than methodologies that solve the Boltzmann transport equation.
4:18PM H8.00008 Thermoelectric properties of AMg2 X2 , AZn2 Sb2 (A = Ca, Sr, Ba; X = Sb,
Bi), and Ba2 ZnX2 (X = Sb, Bi) Zintl compounds.1 , JIFENG SUN, DAVID SINGH, Univ of Missouri - Columbia A theoretical
investigation of the electronic structure and transport properties of eleven Zintl compounds including nine 122 phases (AMg2 X2 , AZn2 Sb2 (A = Ca, Sr, Ba;
X = Sb, Bi)) and two 212 phases (Ba2 ZnX2 (X = Sb, Bi)) are reported. The electronic structures and electrical transport properties are studied using ab
initio calculations and semi-classical Boltzmann theory within the constant relaxation time approximation. Band structure calculations using mBJ potential with
spin-orbit coupling verify the semiconducting behavior for all of the compounds. The Seebeck coefficient, electrical conductivity and power factor results predict
that the n-type 122 phase having better thermoelectric performance than p-type material due to the larger multivalley degeneracy at and near conduction band
minimum compared with valence band maximum. The general performance of 212 phase is inferior to the 122 phase, with Ba2 ZnSb2 compound showing better
performance. The anisotropy character of Seebeck coefficients and electrical conductivity is also discussed.
1 S3TEC
4:30PM H8.00009 Exact Thermal Transport Properties of Gray-Arsenic using Electon-Phonon

Coupling , SEOUNG-HUN KANG, Korea Inst for Advanced Study, YOUNG-KYUN KWON, Kyung Hee University Using various theoretical methods,
we investigate the thermoelectric property of gray arsenic. Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy. The
conversion efficiency of such a device is determined by its figure of merit or ZT value, which is related to various transport coefficients, such as Seebeck
coefficient and the ratio of its electrical conductivity to its thermal counterpart for given temperature. To calculate various transport coefficients and thus
the ZT values of gray arsenic, we apply the Boltzmann transport theory to its electronic and phononic structures obtained by density functional theory and
density functional perturbation theory together with maximally locallized Wannier functions. During this procedure, we evaluate its relaxation time accurately
by explicitly considering electron-phonon coupling. Our result reveals that gray arsenic may be used for a good p-type thermoelectric devices.
4:42PM H8.00010 Giant phonon anharmonicity and thermal resistance from topological dis-
persion nesting in CuCl. , SAIKAT MUKHOPADHYAY, DIPANSHU BANSAL, Oak Ridge National Laboratory , OLIVIER DELAIRE, Duke
University, DIDIER PERRODIN, EDITH BOURRET-COURCHESNE, Lawrence Berkeley National Laboratory, DAVID SINGH , University of Missouri, LUCAS
LINDSAY, Oak Ridge National Laboratory We report the phonon properties of zincblende CuCl, a very simple system with surprisingly rich anharmonic
phonon physics, combining first principles calculations with inelastic neutron scattering measurements. We find a new quasiparticle peak in the phonon density
of states emerging with increasing temperature. This peak arises from nesting of numerous off-resonance modes with highly asymmetric line shapes providing
large phase space for both coalescence and decay processes involving longitudinal acoustic, transverse acoustic and transverse optic modes throughout the
Brillouin zone. We further correlate this strong anharmonicity in CuCl to its non-monotonic pressure dependent thermal conductivity behavior via a balance of
increasing group velocities and scattering rates of longitudinal acoustic modes, challenging the existing theory.
4:54PM H8.00011 Explanation of the Electronic Transition in ZrTe5 and HfTe5 1 , DAVID J SINGH,
University of Missouri, JINGUANG CHENG, Institute of Physics, Chinese Academy of Sciences The pentatellurides, ZrTe5 and HfTe5 show strong electronic
transitions at 150 K and 70 K, for the two compounds, respectively. This is seen in a strong resistivity peak and a sign change from a large electron-like to
a large hole-like thermopower. This is not associated with a structural transition. Here use transport theory and the first principles band structure to show
the origin of the transition in the particular electronic structure of these compounds. Results in good accord with experiment are found both for the transition
temperatures and the effects in transport.
1 Work supported by DOE through the S3TEC EFRC
5:06PM H8.00012 Theory of Thermal Conductivity of Thermoelectric Clathrates above the

Plateau , QING XI, JUN ZHOU, Center for Phononics and Thermal Energy Science,School of Physics Science and Engineering, Tongji University,
200092,Shanghai, China, TSUNEYOSHI NAKAYAMA, Hokkaido University, Sapporo 060-0826, Japan, BAOWEN LI, Department of Mechanical Engineering,
University of Colorado, Boulder, Colorado 80309, USA Phonon heat transport in structural glasses is one of unsolved problems remained in condensed matter
physics. Observed heat transports exhibit universal characteristics, though each glass possesses individual complex microscopic structure. This feature explains
the difficulty to identify the microscopic origin. Type-I clathrates with regularly arrayed cage network show identical phonon thermal conductivities to structural
glasses, because the guest atoms in cages take disordered configuration. This enables us to identify the structural origin of glasslike thermal properties in type-I
clathrates. We demonstrate, by combining with large-scale numerical simulations, that there are three kinds of modes relevant to the emergence of glasslike
thermal conductivities. These are extended, weakly and strongly localized vibrational modes. Our formula based on extended-mode-assisted hopping of strongly
localized modes satisfactorily explains the magnitude and the temperature dependence of observed thermal conductivities above the plateau.
5:18PM H8.00013 Electrical and thermal transport in doped barium plumbate , ANDREZA EUFRASIO,
IAN PEGG, BIPRODAS DUTTA, The Catholic University of America Thermoelectric (TE) power is generated by utilizing a temperature differential created
across a material. Such energy conversion takes place without the incorporation of any moving part and can often lead to substantial recovery of waste heat
into useful electrical energy. Ceramic oxides have gained attention as a new class of TE materials because of their high stability at elevated temperatures, where
higher conversion efficiencies are expected. The present investigation uses Barium plumbate (BaPbO3 ) as the starting material, the TE properties of which have
been altered by reasonable cation substitutions. As BaPbO3 has high electrical conductivity, 1.1x105 1 m1 at room temperature, its thermopower, S, is
relatively low 21V/K. With a thermal conductivity, k, of 3.00W/m.K, the figure of merit (ZT = S 2 Tk 1 ) of BaPbO3 is 0.01 at T =300K. BaPbO3 is a
prospective TE material because it exhibits high electrical conductivity like metals. However, it exhibits remarkably low thermal conductivity, which renders it
attractive TE qualities. The open perovskite structure of BaPbO3 allows it to accommodate a large variety of dopants in relatively large concentrations. This
work investigates the variation of TE properties of BaPbO3 as Ba ions are systematically substituted by other cations.

Session H9 DPOLY: Multimodal Characterization of Soft Materials in Complex Environments
III 268 - Wei Chen, ANL

3:06PM H9.00004 Gelation of Polymer-grafted SiO2 Nanoparticle Colloid Studied with 20 us
X-ray Photon Correlation Spectroscopy (XPCS)1 , QINGTENG ZHANG, ERIC DUFRESNE, SURESH NARAYANAN, ALEC
SANDY, Argonne National Laboratory, DIVYA BAHADUR, SUBRAMANIAN RAMAKRISHNAN, Florida AM University- Florida State University, PIOTR MAJ,
PAWEL GRYBOS, AGH University of Science and Technology The nanoscale and microsecond resolved structure and dynamics associated with the gelation
of octadecyl-grafted silica nanoparticles dispersed in decalin with a volume fraction of 0.2 was studied via XPCS in the small-angle x-ray-scattering geometry.
The length-scale resolved dynamics of the colloidal particles was measured from 20 us to 2 s in delay time using a prototype 50 kHz frame rate x-ray area
detector providing spatial sensitivity that spans from the self-diffusion to collective diffusion regimes. Above the gel point, the correlation functions are well
described by a stretched exponential function. The diffusion coefficient decreases with decreasing temperature. At and just below the gel point, the correlation
functions show a two-stage decay as a function of delay time corresponding to, first, fast dynamics from free particle diffusion and, second, slow dynamics from
gel network. Our results reveal the nanoscale behavior of colloidal nanoparticles during gelation at unprecedented time and spatial scales and provide information
that can be used to test various models and deepen our understanding of the gelation process.
1 Use of beamline 8-ID-I was supported by the US DOE under contract No. DE-AC02-06CH11357.
3:18PM H9.00005 Confined relaxations of grafted polymer in solutions of linear polymer ,

RYAN POLING-SKUTVIK, RAMANAN KRISHNAMOORTI, JACINTA CONRAD, University of Houston Using neutron spin echo spectroscopy (NSE), we
investigate the relaxations of polymer grafted to silica nanoparticles dispersed in semidilute solutions of linear polymer. The grafted polymer has a radius of
gyration comparable to radius of the silica nanoparticle with a moderate grafting density so that the grafted polymer is more extended than a Gaussian chain. On
length scales ranging from 1 to 20 nm and time scales less than 100 ns, the dynamics of the grafted polymer deviate from the standard Zimm model derived for
linear polymers. Instead, the polymer chains are confined and unable to fully relax over the experimental time. The confinement length agrees with the distance
between chains decreases as the linear polymer concentration is increased. Additionally, the confinement length is independent of linear polymer molecular
weight, suggesting that linear polymer cannot penetrate the grafted layer. Instead, the grafted chains collapse onto themselves, similar to the structural changes
observed in systems of star and linear polymers at high concentrations of linear polymer. We verify this physical picture using small-angle x-ray scattering and
atomic force microscopy to observe aggregation of grafted particles at high concentrations of linear polymer.
3:30PM H9.00006 Diffusion of Small Sticky Nanoparticles in a Polymer Melt: A Dynamic Light
Scattering Study , BOBBY CARROLL, University of Tennessee-Knoxville, VERA BOCHAROVA, Oak Ridge National Laboratory, SHIWANG CHENG,
University of Tennessee-Knoxville, UMI YAMAMOTO, California Institute of Technology, ALEX KISLIUK, University of Tennessee-Knoxville, KEN SCHWEIZER,
University of Illinois at Urbana-Champaign, ALEXEI SOKOLOV, University of Tennessee-Knoxville The study of dynamics in complex fluids such as polymers
has gained a broad interest in advanced materials and biomedical applications. Of particular interest is the motion of nanoparticles in these systems, which
influences the mechanical and structural properties of composite materials, properties of colloidal systems, and biochemical processes in biological systems.
Theoretical work predicts a violation of Stokes-Einstein (SE) relationship for diffusion of small nanoparticles in strongly-entangled polymer melt systems, with
diffusion of nanoparticles much faster than expected DSE . It is attributed to differences between local and macroscopic viscosity. In this study, the diffusion of
nanoparticles in polymer melts below and above entanglement molecular weight is measured using dynamic light scattering. The measured results are compared
with simulations that provide quantitative predictions for SE violations. Our results are two-fold: (1) diffusion at lower molecular weights is slower than expected
DSE due to chain absorption; and (2) diffusion becomes much (20 times) faster than DSE , at higher entanglements due to a reduced local viscosity.
3:42PM H9.00007 Investigating Block-Copolymer Micelle Dynamics for Tunable Cargo De-
livery , XIULI LI, BRYCE KIDD, Virginia Tech, TYLER COOKSEY, MEGAN ROBERTSON, University of Houston, LOUIS MADSEN, Virginia Tech
Block-copolymer micelles (BCPMs) can carry molecular cargo in a nanoscopic package that is tunable using polymer structure in combination with cargo
properties, as well as with external stimuli such as temperature or pH. For example, BCPMs can be used in targeted anticancer drug delivery due to their
biocompatibility, in vivo degradability and prolonged circulation time. We are using NMR spectroscopy and diffusometry as well as SANS to investigate BCPMs.
Here we study a diblock poly(ethylene oxide)-b-(caprolactone) (PEO-PCL) that forms spherical micelles at 1% (w/v) in the mixed solvent D2 O/THF-d8. We
quantify the populations and diffusion coefficients of coexisting micelles and free unimers over a range of temperatures and solvent compositions. We use
temperature as a stimulus to enhance unimer exchange and hence trigger cargo release, in some cases at a few degrees above body temperature. We present
evidence for dominance of the insertion-expulsion mechanism of unimer exchange in these systems, and we map phase diagrams versus temperature and solvent
composition. This study sheds light on how intermolecular interactions fundamentally affect cargo release, unimer exchange, and overall micelle tunability.
3:54PM H9.00008 A novel generic method for size-selective purification of nanoparticles based
on the critical Casimir effect1 , HONGYU GUO, GHEORGHE STAN, YUN LIU, NIST - Natl Inst of Stds & Tech The properties and
applications of nanoparticles (NPs) strongly depend on their size and size distribution. However, NPs, unlike atoms, are never monodisperse, making it is highly
desirable to reduce the polydispersity for well-defined properties and functions. Notwithstanding the continual improvement of synthesis methods, purification
and size-selective separation of NPs remain significant challenges. Here we conclusively demonstrate the effectiveness of a novel size-selective particle purification
method based on the physical phenomenon of critical Casimir forces induced selectively reversible aggregations of colloidal particles immersed in a binary solvent
through temperature and composition control. Moreover, due to the universality of the involved critical phenomena, our method is generic for many colloidal
particles and can be instrumental in tailoring their nanoscale properties and applications.
1 Weacknowledge of the partial support of the Cooperative Agreement No. 70NANB12H239 and 70NANB10H256 of the National Institute of Standards
and Technology, U.S. Department of Commerce.
4:06PM H9.00009 Branching, Chain Scission, and Solution Stability of Worm-Like Micelles. ,
GREG BEAUCAGE, KARSTEN VOGTT, HANQUI JIANG, University of Cincinnati As salt is added to a simple micelle solution such as SDS or SLES, the
zero shear rate specific viscosity rises rapidly followed by a maximum and decay. The rapid rise in viscosity is associated with formation of elliptical and extended
chain worm-like micelles, WLMs. Entanglement of these long chain micelles leads to the viscoelastic behavior we associate with shampoo and body wash. The
plateau and drop in viscosity at high salt concentrations is caused by a special type of topological branching where the branch points have no energy penalty to
motion along the chain according to Cates theory. These have some similarity to catenane crosslinks. Predictive dynamic theories for WLMs rely on structural
details; the diameter, persistence length, contour length, branch length, segment length between branch points, and mesh size. Further, since the contour length
and other large scale features are in kinetic equilibrium, with frequent chain breakage and formation, the thermodynamics of these long chain structures are of
interest both in terms of chain scission as well as in terms of the stability of the colloidal solution as a whole. Recent structural studies of WLMs using static
neutron scattering based on new scattering models will be presented demonstrating that these input parameters for dynamic models of complex topological
systems are quantitatively and directly available. In this context it is important to consider a comparison between dynamic features, for instance entanglement,
and their static analogs, chain overlap.
4:18PM H9.00010 Thermodynamic control of star polymer architecture.1 , DURGESH K. RAI, Massachusetts
Institute of Technology, GREGORY BEAUCAGE, University of Cincinnati, KEDAR RATKANTHWAR, King Abdullah University of Science and Technology,
PETER A. BEAUCAGE, Cornell University, RAMNATH RAMACHANDRAN, Procter & Gamble, NIKOS HADJICHRISTIDIS, King Abdullah University of
Science and Technology Star polymers differ from linear chains due to steric interactions between the arms. These steric interactions have not been previously
quantified. This presentation will report on the extent that star arms are straightened under variable temperature and solvent as well as star functionality.
The second virial coefficient is directly measured for the stars. The topological consequences of variable solvation are quantified using dilute solution neutron
scattering and a hybrid unified scattering function coupled with the RPA equation. The results contradict the predictions of the Daoud-Cotton model and reflect
a new uniform fractal model for star polymers at low functionality below about 8 arms. A transition to Daoud-Cotton behavior might be anticipated for high
functionality stars and dendrimers.
1 ORNLs High Flux Isotope Reactor sponsored by Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (USA).
National Institute of Standards and Technology (USA), U.S. Department of Commerce
4:30PM H9.00011 Quantification of Aggregate Topology in Fumed Silica , ANDREW MULDERIG, GREGORY
BEAUCAGE, KARSTEN VOGTT, HANQIU JIANG, Univ of Cincinnati Ceramic aggregates are fractal structures consisting of aggregated primary particles
and the nanostructure is widely characterized in terms of primary particle size, aggregate size and mass fractal dimension. However, these quantities alone fail to
quantitatively describe branching in these materials. Many important properties of fumed silica are derived from its highly ramified aggregate topology. Ultra-
small angle X-ray scattering (USAXS) is a powerful technique to characterize fractal structures over a range of length scales. Application of the Unified scattering
function across the hierarchical levels allows the topological parameters to be quantified. The parameters determined from USAXS were then compared with
TEM micrographs. Aggregates of smaller primary particles showed significantly higher degrees of aggregation and displayed higher branch fractions compared
to aggregates of larger primary particles. Topological parameters from scattering were compared with results from simple models and were in good agreement.
Quantification of aggregate topology lays the framework for predictive modelling of silicas topological contribution to its valuable reinforcement and rheological
properties in commercial applications.
4:42PM H9.00012 Revealing nanoparticle assembly under high pressure. , HONGYOU FAN, Sandia
Natl Labs Precise control of structural parameters through nanoscale engineering to improve optical and electronic properties of functional nanoparticles
continuously remains an outstanding challenge. Previous work on nanoparticle assembly has been conducted largely at ambient pressure. Here I will present a
new Stress-Induced Fabrication method in which we applied high pressure or stress to nanoparticle arrays to induce structural phase transition and to consolidate
new nanomaterials with precisely controlled structures and tunable properties. By manipulating nanoparticle coupling through external pressure, a reversible
change in their assemblies and properties can be achieved and demonstrated. In addition, over a certain threshold, the external pressure will force these
nanoparticles into contact, thereby allowing the formation and consolidation of one- to three-dimensional nanostructures. Through stress induced nanoparticle
assembly, materials engineering and synthesis become remarkably flexible without relying on traditional crystallization process where atoms/ions are locked in a
specific crystal structure. Therefore, morphology or architecture can be readily tuned to produce desirable properties for practical applications. Sandia National
Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the
4:54PM H9.00013 Directed Self-Assembly of Lamellar Block Copolymers for High Energy
Density Capacitors , ALAMGIR KARIM, Univ of Akron, SAUMIL SAMANT, Intel Corporation, CHRISTOPHER GRABOWSKI, MICHAEL DUR-
STOCK, Air Force Research Laboratory, SUSHIL SATIJA, National Institute of Standards and Technology Energy storage is a fundamental issue driving
the development of new materials and their associated fabrication. We report the development of high energy density solid-state capacitors fabricated using
multicomponent block copolymer dielectric films (BCDF) with soft-shear driven highly oriented self-assembled lamellar diblock copolymers (BCP). Results of
a model polystyrene-b-polymethyl methacrylate system processed by a unique Cold Zone Annealing-soft shear method show approximately 50% enhancement
in the dielectric breakdown performance of self-assembled multilayer lamellar BCP films compared to unordered as-cast films, indicating that the breakdown is
highly sensitive to the nanostructure of the BCP. We also report the effect of molecular weight (MW) and layer thickness on dielectric properties of self-assembled
BCPs by studying ternary blends of BCP/homopolymers with compositions such that the homopolymers selectively segregate into respective BCP domains.
The blend compositions help to decouple the effects of MW and layer thickness demonstrating that the polymer chain ends act as defect sites by contributing
to the free volume in the system that are responsible for the breakdown of BCDF.
5:06PM H9.00014 Adenine-Functionalized Block Copolymers via RAFT polymerization , EUN-

SEOL KIM, AVNISH KUMAR MISHRA, K. L. VINCENT JOSEPH, JIN KON KIM, Pohang Univ of Sci & Tech Nucleobase functionalized polymers have
been used in various fields because they have complementary multiple hydrogen bonding between nucleobases. However, the polymerization of these polymers
is hard due to poor solubility in a solvent. In this study, adenine functionalized block copolymers, poly(9-(4-vinylbenzyl)adenine)-b-polystytene (PVBA-b-PS),
were synthesized successfully using RAFT polymerization in polar solvents and characterized by GPC and NMR. Phase behavior of PVBA-b-PS with various
volume fractions of PS block (fP S ) was investigated via small-angle X-ray scattering and transmission electron microscopy. With increasing fP S from 0.1 to
0.9, body-centered-cubic spheres (BCC), hexagonally packed cylinders (HEX), and lamellae (LAM) were observed. Interestingly, PVBA-b-PS with fP S of 0.77
showed asymmetric lamellar microdomains.

Session H10 DPOLY GSOFT: Physics of Polymer Surfaces and Interfaces I 269 - Julie Albert, Tulane
University

3:06PM H10.00004 Repulsive interactions between two polyelectrolyte networks , AYKUT ERBAS,
MONICA OLVERA DE LA CRUZ, Northwestern University, OLVERA GROUP COLLABORATION Surfaces formed by charged polymeric species are
highly abundant in both synthetic and biological systems, for which maintaining an optimum contact distance and a pressure balance is paramount. We
investigate interactions between surfaces of two same-charged and highly swollen polyelectrolyte gels, using extensive molecular dynamic simulations and minimal
analytical methods. The external-pressure responses of the gels and the polymer-free ionic solvent layer separating two surfaces are considered. Simulations
confirmed that the surfaces are held apart by osmotic pressure resulting from excess charges diffusing out of the network. Both the solvent layer and pressure
dependence are well described by an analytical model based on the PoissonBoltzmann solution for low and moderate electrostatic strengths. Our results can
be of great importance for systems where charged gels or gel-like structures interact in various solvents, including systems encapsulated by gels and microgels
in confinement.
3:18PM H10.00005 Dynamic Surface Tension and Adsorption Kinetics of Polyelectrolyte So-
lutions , NIKHILA PARSI, LEIDY N. JIMENEZ, VIVEK SHARMA, Chemical Engineering, University of Illinois at Chicago Adsorption of polyelectrolyte
at fluid-fluid interfaces influences the stability and physical properties of emulsions, and foams used in cosmetics, food, petrochemical and pharmaceutical appli-
cations. In this study, we measure the dynamic surface tension of polyelectrolytes using pendant drop tensiometry as a function of polyelectrolyte concentration,
molecular weight and added salt concentration. While polyelectrolytes can reduce the surface tension at liquid/air interface, the overall kinetics is quite slow in
contract to small molecule surfactants, and appears to be strongly correlated with charge fraction and counterion type and concentration.
3:30PM H10.00006 First Contact: Adhesion Hysteresis in Soft Interfaces , KYLE SCHULZE, ALEXANDER
BENNETT, YONGLIANG NI, THOMAS ANGELINI, GREG SAWYER, Univ of Florida - Gainesville Characterization and contact mechanics of soft materials
continue to be of extreme importance to the world of medicine and health. Many studies in the recent past have thus been conducted on soft materials such as
tissues and their proxies at the micro, meso, and macro scale to better understand the materials of life. Here we examine a soft tunable material that can be
used as a proxy for soft biotribological interfaces that have adhesion considerations with PDMS. Specifically, we examine that by systematically changing the
contact indentation experiment conditions the mechanical property predictions from traditional contact theories such as JKR can be readily manipulated. By
in situ observation of real area of contact of PDMS indentation we examine rate, geometry, indentation, and modulus dependence on the contact hysteresis of
the system.
3:42PM H10.00007 Exploring the Origin of Hysteretic Memory Behavior in Polyelectrolyte

Brushes , VIVEK YADAV, MEGAN ROBERTSON, JACINTA CONRAD, University of Houston Polyelectrolyte brushes attached to surfaces change
their conformation when exposed to solutions of varying pH. As responsive materials, polyelectrolyte brushes are widely employed to control surface wettability,
adhesion, friction, and biofouling. Many of these applications require reversible pH-switching of the surface properties, and therefore it is essential to understand
brush response to variations in pH. Numerous brush properties, including contact angle and degree of swelling, exhibit hysteretic memory behavior: a response
dependent on the direction of pH change. Despite widespread use of brushes, the role of polyelectrolyte brush length and dispersity in the observed hysteretic
memory behavior is not well understood. Here, we synthesized poly(acrylic acid) (PAA) brushes with controlled brush length and dispersity using the grafting-
from approach at a constant grafting density. We identified three trends in the response of the PAA brushes to changes in pH. First, the thickness of dry
brushes decreased as the pH was decreased. Second, the water contact angle measured at low pH increased with dispersity. Finally, disperse brushes exhibited
hysteretic memory behavior in the contact angle The origin of hysteretic memory is consistent with dispersity-driven pH-dependent conformational changes in
these polyelectrolyte brushes. Together, these results indicate that increasing brush dispersity significantly alters the pH-response. To demonstrate the usefulness
of controlling brush properties, we showed that the response of brushes to an abrupt change in solution pH was correlated to release of bacteria from the brush
surface.
3:54PM H10.00008 A Predictive Model for Icephobic Surfaces. , KEVIN GOLOVIN, University of Michigan
Ice accretion remains a costly, hazardous hindrance worldwide. Icephobic materials reduce the adhesion between ice and a surface. However, only a handful of
the icephobic systems reported to-date reduce the ice adhesion sufficiently for the facile removal of ice under its own weight or by mild winds. The majority of
these amply icephobic surfaces have relied on sacrificial lubricants, which may be depleted over time, drastically raising the ice adhesion. In contrast, surfaces
that utilize interfacial slippage to lower their adhesion to ice may remain icephobic indefinitely. However, the mechanism of interfacial slippage as it relates to
ice adhesion is largely unexplored. In this work, we investigate how interfacial slippage reduces the ice adhesion of polymeric materials. We propose a new,
universally applicable model that accurately predicts the adhesion of ice to surfaces exhibiting interfacial slippage. This model allows one to rationally engender
icephobicity in essentially any polymeric system. As such, we present several new, extremely icephobic systems, fabricated from a wide range of materials
including common engineering plastics and sustainable natural oils.
4:06PM H10.00009 Influence of Bulk PDMS Network Properties on Water Wettability , MATTHEW
MELILLO, EDWIN WALKER, ZOE KLEIN, KIRILL EFIMENKO, JAN GENZER, North Carolina State Univ Poly(dimethylsiloxane) (PDMS) is one of the most
common elastomers, with applications ranging from sealants and marine antifouling coatings to absorbents for water treatment. Fundamental understanding of
how liquids spread on the surface of and absorb into PDMS networks is of critical importance for the design and use of another application medical devices.
We have systematically studied the effects of polymer molecular weight, loading of tetra-functional crosslinker, and end-group chemical functionality on the
mechanical and surface properties of end-linked PDMS networks. Wettability was investigated through the sessile drop technique, wherein a DI water droplet
was placed on the bulk network surface and droplet volume, shape, surface area, and contact angle were monitored as a function of time. Various silicone
substrates ranging from incredibly soft and flexible materials (E 50 kPa) to highly rigid networks (E 5 MPa) were tested. The dynamic behavior of the droplet
on the surfaces demonstrated equilibration times between the droplet and surface on the order of 5 minutes. Similar trends were observed for the commercial
PDMS material, Sylgard-184. Our results have provided new evidence for the strong influence that substrate modulus and molecular network structure have on
the wettability of PDMS elastomers. These findings will aid in the design and implementation of efficient, accurate, and safe PDMS-based medical devices and
microfluidic materials that involve aqueous media.
4:18PM H10.00010 Designing Durable Icephobic Surfaces , ANISH TUTEJA, University of Michigan Ice accretion
has a negative impact on critical infrastructure, as well as a range of commercial and residential activities. Icephobic surfaces are defined by an ice adhesion
strength ice <100 kPa. However, the passive removal of ice requires much lower values of ice , such as on airplane wings or power lines (ice <20 kPa). Such
low ice values are scarcely reported, and robust coatings that maintain these low values have not been reported previously. Here we show that, irrespective
of material chemistry, by tailoring the crosslink density of different elastomeric coatings, and by enabling interfacial slippage, it is possible to systematically
design coatings with extremely low ice-adhesion (ice <0.2 kPa). These newfound mechanisms allow for the rational design of icephobic coatings with virtually
any desired ice adhesion strength. By utilizing these mechanisms, we fabricate extremely durable coatings that maintain ice <10 kPa after severe mechanical
abrasion, acid/base exposure, 100 icing/de-icing cycles, thermal cycling, accelerated corrosion, and exposure to Michigan wintery conditions over several months.
In collaboration with: Kevin Golovin, Department of Material Science and Engineering, University of Michigan.
4:54PM H10.00011 Structural and dynamic heterogeneity of interfacial water on chemically
modified polymer surfaces1 , SELEMON BEKELE, MESFIN TSIGE, The University of Akron, Department of Polymer Science, Akron, Ohio
Using molecular dynamics (MD) simulations, we investigate the structural and dynamical properties of water molecules in a slab of water in contact with
atactic polystyrene surfaces of varying polarity. We find that the dynamics of water molecules in the interfacial region slows down with increasing polarity
of the polystyrene surface. In addition, the interfacial water molecules exhibit structural and dynamic heterogeneity with respect to diffusion, hydrogen bond
distribution and relaxation of the hydrogen bond network. The results obtained enhance our understanding of water structure and dynamics at the polymer/water
interface with important implications for such desired functional properties as lubrication, adhesion and friction. Interfacial properties of water at hydrophobic
and hydrophilic SAM (Self Assembled Monolayers) surfaces will also be presented for comparison.
1 This work was supported by NSF Grant DMR1410290
5:06PM H10.00012 Multi-functional surfaces with controllable wettability and water adhesion
, SPIROS H. ANASTASIADIS, MELANI A. FRYSALI, GEORGE KENANAKIS, GEORGIA KAKLAMANI, LAMPROS PAPOUTSAKIS, Foundation for Research
and Technology-Hellas and Univ. of Crete, Greece The design of multifunctional surfaces based on biomimetic structures has gained the interest of the
scientific community. Novel multifunctional surfaces have been developed, able to alter their wetting properties in response to temperature and pH as well
as light illumination, by combining proper chemistry and surface micro/nano-structuring using ultrafast (femtosecond) laser irradiation. The combination of
the hierarchical surface with a ZnO and/or a responsive polymer coating results in efficient photo-active properties as well as reversible superhydrophobic
/ superhydrophilic surfaces in response to external stimuli. These surfaces can be optimized to exhibit high or zero water adhesion and/or controllable
directionality as well. Moreover, they can be seeded with human fibroblasts to examine the cellular response on both surface roughness and surface chemistry.
Acknowledgements: This research has been co-financed by the General Secretariat for Research and Technology (ARISTEIA II Action, SMART-SURF) and
the European Union (NFFA Europe -grant agreement No. 654360).
5:18PM H10.00013 Water adsorption on surface-modified cellulose nanocrystals , ZONGHUI WEI,

ROBERT SINKO, SINAN KETEN, ERIK LUIJTEN, Northwestern Univ Cellulose nanocrystals (CNCs) have attracted much attention as a filler phase for
polymer nanocomposites due to their impressive mechanical properties, low cost, and environmental sustainability. Despite their promise for this application,
there are still numerous obstacles that prevent optimal performance of CNCpolymer nanocomposites, such as poor filler dispersion and high levels of water
absorption. One way to mitigate these negative effects is to modify CNC surfaces. Computational approaches can be utilized to obtain direct insight into the
properties of modified CNC surfaces and probe the interactions of CNCs with other materials to facilitate the experimental design of nanocomposites. We use
atomistic grand-canonical Monte Carlo simulations to study how surface modification of ion-exchanged sulfated cellulose nanocrystals (Na-CNCs) impacts water
adsorption. We find that methyl(triphenyl)phosphonium-exchanged CNCs adsorb less water than Na-CNCs at the same relative humidity, supporting recent
experimental dynamic vapor sorption measurements. By characterizing the distribution and configuration of water molecules near the modified CNC surfaces
we determine how surface modifications disrupt CNCwater interactions.

Session H11 DPOLY DMP: Organic Electronics - Organic Photovoltaics 270 - Brian Collins, Washington
State University
3:06PM H11.00004 Charge transfer states for organic opto-electronics , KOEN VANDEWAL, Dresden Inte-
grated Center for Applied Physics and Photonic Materials (IAPP) and Institute for Applied Physics, Technische Universitt Dresden Intermolecular charge
transfer (CT) states at the interface between electron-donating and electron-accepting materials in organic thin films are characterized by absorption and emission
bands within the optical gap of the interfacing materials. Depending on the used donor and acceptor materials, CT states can be very emissive, or generate
free carriers at high yield. The former can result in rather efficient organic light emitting diodes, via thermally activated delayed fluorescence, while the latter
property is exploited in organic photovoltaic devices and photodetectors. In this contribution, we will discuss the fundamental properties of CT states and link
them to organic opto-electronic device performance. Furthermore, we introduce a new device concept, using an optical cavity resonance effect to boost CT
absorption at photon energies below the optical gap of both donor and acceptor, enabling narrow-band, near infrared (NIR) photo-detection. This new type of
photodetector can compete with standard organic photodetectors but extends their detection range to longer wavelengths.
3:42PM H11.00005 Origin of Non-Radiative Voltage Losses in Fullerene-Based Organic Solar

Cells , JOHANNES BENDUHN, IAP, TU Dresden, Germany, KRISTOFER TVINGSTEDT, University of Wurzburg, Germany, FORTUNATO PIERSIMONI,
University of Potsdam, Germany, SASCHA ULLBRICH, IAP, TU Dresden, Germany, DIETER NEHER, University of Potsdam, Germany, DONATO SPOLTORE,
KOEN VANDEWAL, IAP, TU Dresden, Germany The open-circuit voltage of organic solar cells (OSCs) is low as compared to the optical gap of the absorber
molecules, indicating high energy losses per absorbed photon. These voltage losses arise only partly due to necessity of an electron transfer event to dissociate
the excitons. A large part of these voltage losses is due to recombination of photo-generated charge carriers, including inevitable radiative recombination. In
this work, we study the non-radiative recombination losses and we find that they increase when the energy difference between charge transfer (CT) state and
ground state decreases. This behavior is in agreement with the energy gap law for non-radiative transitions, which implies that internal conversion from CT
state to ground state is facilitated by skeletal molecular vibrations. This intrinsic loss mechanism, which until now has not been thoroughly considered for OSCs,
is different in its nature as compared to the commonly considered inorganic photovoltaic loss mechanisms of defect, surface, and Auger recombination. As a
consequence, the theoretical upper limit for the power conversion efficiency of a single junction OSC reduces by 25% as compared to the Shockley-Queisser
limit for an optimal optical gap of the main absorber between (1.45-1.65) eV.
3:54PM H11.00006 Role of a pure acceptor phase on charge generation and recombination in
BHJ solar cells , THOMAS FERRON, MATTHEW WALDRIP, MICHAEL POPE, BRIAN COLLINS, Washington State University Electric properties
of organic photovoltaics arise not only from molecular donor/acceptor pairs but the nanostructure brought about through device processing. Characterization
of this structure has been a challenging endeavor due to low levels of both crystallinity and material contrast that hinder traditional methods such as electron
microscopy and hard x-ray scattering. Increased popularity in resonant x-ray techniques have allowed for a stronger understanding of the complicated morphology
found in these systems. Recent studies have qualitatively measured relative domain purity in addition to domain spacing to investigate device performance.
Here we utilize Resonant Soft X-ray Scattering to track the shifting morphological balance of a known 3-phase OPV. We find an increasing volume fraction of
a pure acceptor phase promotes both increased charge generation as well as reduced bimolecular recombination. The importance of a pure acceptor phase will
be discussed.
4:06PM H11.00007 Incorporating fluorinated moieties in fully conjugated donor-acceptor block

copolymers , YOUNGMIN LEE, QING WANG, ENRIQUE D. GOMEZ, Pennsylvania State University Fully conjugated donor-acceptor block copolymers
are promising candidates for photovoltaics due to their ability to microphase separate at length scales commensurate with exciton diffusion lengths. These
materials can also serve as model systems to study the relationship between molecular structure, microstructure, and optoelectronic properties of conjugated
polymers. The development of new donor-acceptor block copolymers relies on the manipulation of the chemical structure to fine tune properties and improve
overall performance when employed in photovoltaic devices. To this end, we have demonstrated the incorporation of fluorinated moieties in conjugated block
copolymers. The introduction of fluorine, a strong electron withdrawing element, is known to influence phase separation and the bandgap, and as a result,
optoelectronic properties. Fluorine was introduced to the acceptor block of poly(3-hexylthiophene-2,5-diyl)-block-poly((9,9-bis(2-octyl)fluorene-2,7-diyl)-alt-
(4,7-di(thiophene-2-yl)-2,1,3-benzothiadiazole)-50,5?-diyl) (P3HT-b-PFTBT). PFTBTs were prepared with di-fluorinated and mono-fluorinated TBT. We find
that fluorination impacts the bandgap, morphology and performance in devices.
4:18PM H11.00008 Charge generation in polymer:fullerene and oligomer:fullerene blends for

organic photovoltaics , NATALIE BANERJI, University of Fribourg, Chemistry Department Polymer:fullerene blends have attracted attention
as efficient organic photovoltaic (OPV) materials promising over 10% power conversion efficiency. It has recently been shown that the polymers can be replaced
by small molecules or oligomers, which have better chemical reproducibility. In this talk, I present results obtained with a variety of ultrafast spectroscopic
techniques (transient absorption, terahertz and electro-modulated differential absorption spectroscopy) that have allowed to correlate the mechanism of charge
generation in donor:acceptor blends to the phase morphology, i.e. to the arrangement of the donor and acceptor into phase-pure (neat) and intermixed domains.
In particular, I describe how varying the miscibility between the components (by changing the fullerene acceptor, or using ternary blends containing two different
fullerenes), and replacing the polymer with the corresponding dimer, affect the phase morphology and charge generation.
4:54PM H11.00009 Energetic disorder induced ultrahigh open circuit voltage loss at low tem-
peratures in organic bulk heterojunction solar cells , WENCHAO YANG, YONGSONG LUO, School of Physics and Electrical
Engineering, Xinyang Normal University, YAO YAO, Department of Physics, Fudan University, STATE KEY LABORATORY OF SURFACE PHYSICS TEAM,
ENERGY STORAGE AND LOW DIMENSIONAL PHYSICS GROUP TEAM In organic bulk heterojunction solar cells, the open circuit voltage (Voc ) suffers
from an ultra-high loss at low temperatures. In this work we investigate the origin of the loss through calculating the Voc T plots with the device model
method systematically and comparing it with experimentally observed ones. When the energetic disorder is incorporated into the model by considering the
disorder-suppressed temperature dependent charge carrier mobilities, it is found that for nonselective contacts the Voc reduces drastically under the low tem-
perature regime, while for selective contacts the Voc keeps increasing with the decreasing temperature. The main reason is revealed that as the temperature
decreases, the reduced mobilities give rise to low charge extraction efficiency and small bimolecular recombination rate for the photogenerated charge carriers,
so that in the former case they can be extracted from the wrong electrode to form a leakage current which counteracts the photocurrent and increase quickly
with voltage, leading to the anomalous reduction of Voc .
5:06PM H11.00010 Proficient ternary blend organic photovoltaic device with PC61 BM as an
interface modulator , SHASHI SRIVASTAVA, SAMARENDRA SINGH, Shiv Nadar University Ternary organic solar cells (OSCs) with inverted
structure of ITO/ZnO/PTB7-Th:PC71 BM:PC61 BM/MoOx /Ag were fabricated in ambient using PC61 BM in place of ICBA to seize electron-cascade effect.
Since spherically-shaped PC61 BM molecules are more symmetric than elliptical PC71 BM molecules, results in better precipitation kinetics. The ternary devices
with additional 20% PC61 BM content exhibit average efficiency of 7.8%, higher than (6.3%) that of binary blend. The observed lowering of built-in potential
and defect states at the ZnO/BHJ interface can be attributed to the interface modulation due to the percolation of PC61 BM towards ZnO interface, leads to
better transport. Also AFM image shows better morphology with suitable phase separation for 20% PC61 BM loaded active layer. This homogeneous blend may
be evolved due to the differential chemical kinetics of two fullerenes in the blend. Thus the ternary blend OPV witnessed with efficiency upto 8.2% with mere
addition of PC61 BM as interface modulator.
5:18PM H11.00011 Hybrid ZnO-organic semiconductor interfaces in photodetectors: a com-

parison of two near-infrared donor-acceptor copolymers , ALEC PICKETT, University of Missouri - Columbia, ABHISEK
MOHAPATRA, Indian Insitute of Science, AMRIT LAUDARI, University of Missouri - Columbia, SATISH PATIL, Indian Insitute of Science, SUCHISMITA
GUHA, University of Missouri - Columbia Hybrid organic-inorganic photodiode interfaces have gained significant interest due to their unique physical prop-
erties such as mechanical flexibility and high photosensitivity. In this work, two diketopyrrolopyrrole (DPP)-based donor-acceptor copolymers with different
backbone conformations were characterized in an inverted photodiode architecture using ZnO nano-patterned films as the electron transport layer. The DPP
copolymer with a thienothiophene unit (PTTDPP-TBDT) is more planar and rigid compared to the DPP system with a thiophene unit connecting the donor
and acceptor moieties within the monomer (PTDPP-TBDT). The hybrid interfaces were optimized by using poly(3-hexylthiophene) (P3HT) as the p-type layer
for monitoring the critical thickness and morphology of the ZnO layer. The maximum photo-responsivity from a P3HT:ZnO photodiode was found to be 42
mA/W. The photo-responsivity of PTTDPP-TBDT:ZnO photodiodes were found to be at least three orders of magnitude higher than PTDPP-TBDT:ZnO pho-
todiodes, which is related to an enhanced transport of carriers due to the planar backbone conformation of the TTDPP-TBDT copolymer. Capacitance-voltage
measurements from hybrid Schottky barrier interfaces further shed light into the nature of photo-carriers and device parameters.

Session H12 DFD GSNP: Swimming, Motility and Locomotion 271 - Jay Tang, Brown University
2:30PM H12.00001 Spontaneous and induced gait-switching in microswimmers , KIRSTY Y. WAN,
RAYMOND E. GOLDSTEIN, University of Cambridge Self-propulsion by slender structures known as cilia and flagella can present a significant selective
advantage. Great variability exists in the number of flagella, their beating modes, and greater still in the basal architecture whence the flagella emanate. In
species of enteric bacteria, flagella bundle coherently behind a rod-shaped cell to push the organism forward, while the model alga C. reinhardtii uses two
near-identical flagella to pull itself through the fluid, executing a breaststroke. In reality, neither gait is stereotypical. For free-living unicellular eukaryotes
with fewflagella the question of their actuation and coordination has been receiving growing attention from theorists and experimentalists alike. Performing a
comparative study across select flagellates, we demonstrate an unprecedented diversity in swimming gaits and reveal the extent to which control of flagellar
motility is driven intracellularly. Stochastic bifurcations between different modes of swimming are visualised at high spatiotemporal resolution, and dynamic
changes in flagellar beating shown to elicit in trajectory reorientation and responsive navigation. These insights suggest that fast transduction of signal to
peripheral appendages may have evolved far earlier than previously thought.
2:42PM H12.00002 Entrainment and capture by swimming cells , ARNOLD MATHIJSSEN, Department of
Bioengineering, Stanford University, RAPHAEL JEANNERET, MARCO POLIN, Department of Physics, Warwick University Floating particles that collide
with a micro-swimmer can be entrained for long distances (Jeanneret et al., Nat. Comm. 7: 12518, 2016), which provides an opportunity for numerous biological
processes to occur with prolonged contact times, including the capture of nutrients and virus infection. Here, we show that the entrainment mechanism is
universal for different organisms, C. reinhardtii, T. subcordiforms and O. marina, regardless of diversity in propulsion mechanism and hydrodynamic signature.
The flows generated near these microbes are simulated throughout the swimming stroke, and the resulting entrainment lengths compared with our experiments.
We find a series of compromises: Flagella can reduce contact times with less tidy interactions, but the entrainment frequency increases as flagella pull particles
towards the body. The contact time grows quadratically with swimmer size, but decreases with swimming speed or encounter rate. With the inclusion of
Brownian noise, there is an optimal particle size for each swimmer and, conversely, there is an optimal organism for each floating object. We analyse the features
of the entrainment mechanism with a Taylor-dispersion theory, and demonstrate how the presented trade-offs may be tuned quantitatively in various biological
situations.
2:54PM H12.00003 Swimming Pattern of Vorticella convallaria Trophont in the Hele-Shaw

Confinements , YOUNGGIL PARK, University of Texas Rio Grande Valley, SANGJIN RYU, University of Nebraska-Lincoln, SUNGHWAN JUNG, Virginia
Polytechnic Institute and State University In the trophont form Vorticella convallaria is a sessile stalked ciliate, which consists of an inverted bell-shaped
cell body (zooid) and a slender stalk attaching the zooid to a substrate. Under mechanical shearing, the zooid is separated from the stalk and can swim using
circular cilia rows around the oral part. Here we present how the stalkless trophont zooid of V. convallaria swims in Hele-Shaw geometries, as a model system
for microorganism swimming. After having harvested stalkless zooids, we observed their swimming in water between two glass surfaces with narrow gaps using
video microscopy. Based on their swimming trajectories measured with image analysis, we investigated how the swimming pattern of the trophont zooid of V.
convallaria was influenced by the constraints.
3:06PM H12.00004 Modeling the enhancement of the swimming speed of flagellated bacteria
in polymer solutions1 , JAY X. TANG, Brown University, XUEJUN ZHANG, Institute of Theoretical Physics, Chinese Academy of Science,
FANGFU YE, Institute of Physics, Chinese Academy of Science, WILLIAM KLIMPERT, ROBERT PELCOVITS, Brown University The swimming speed
of many species of flagellated bacteria initially increases and then decreases as a function of the viscosity of the medium, which is varied by the addition of
high molecular weight polymers. An earlier model accounts for such a peaked distribution (Magariyama & Kudo, Biophys J, 2012), but it was recently shown
to give rise to incorrect predictions for the cell body rotation rate (Martinez et al., PNAS, 2014). The authors of the latter work suggested that low-molecular
weight impurities from the added polymers account for the peaked speed-viscosity curves in some cases. We measured the swimming speed of a uni-flagellated
bacterium,caulobacter crescentus, in solutions of a number of polymers of several different sizes. Our findings confirm the peaked speed-viscosity curve for each
of several distinct polymers added, suggesting that the general behavior is highly unlikely due to impurities. We propose a modification of the models used by
the previous investigators in order to better explain our new experimental results. We have also performed numerical calculations based on the modified model
to show that it properly accounts for the experimental results.
1 NSF CBET 1438033 and Institute of Theoretical Physics, CAS
3:18PM H12.00005 How cells jump: Ultrafast motions in the single-celled micro-organism
Halteria grandinella1 , DEEPAK KRISHNAMURTHY, Stanford University, FABIEN COCKENPOT, Ecole Polytechnique, MANU PRAKASH,
Stanford University Here we describe a novel behavior of jumping in micro-organisms, observed in the common freshwater ciliate Halteria grandinella. This
organisms swimming motion is characterized by periods of forward swimming at around 10 body lengths/s punctuated by extremely rapid backward jumps
where the organism reaches speeds of more than 150 body lengths/s. We show, using detailed measurements of the swimming motion through high-speed
video microscopy, that the extreme swimming speeds are achieved by the motile cilia transitioning to a beating mode characterized by a significantly larger
beat amplitude and an associated reversal in the direction of thrust production. We further show that H.grandinella cells can sense a fluid shear stress signal
and jump in response: a possible predator avoidance mechanism. We investigate this mechanism of shear sensing and study the role of the long, slender
structures known as cirri as microscale sensors of shear stress. The jumping of H.grandinella is at the limits of the metabolic rate of the organism and thus
offers insights into the limiting factors governing energy storage and mechanical power release at the microscale. Concurrently their sensing apparatus allows
an understanding of the physical limits of microscale mechanical sensing.
1 This
material is based on work supported by, or in part by, the US Army Research Laboratory and the US Army Research Office under contract/grant
number W911NF-15-1-0358.
3:30PM H12.00006 Polymer dynamics driven by a helical filament1 , ANDREW BALIN, University of Oxford,
TYLER SHENDRUK, Rockefeller University, ANDREAS ZOETTL, JULIA YEOMANS, University of Oxford Microbial flagellates typically inhabit complex
suspensions of extracellular polymeric material which can impact the swimming speed of motile microbes, filter-feeding of sessile cells, and the generation of
biofilms. There is currently a need to better understand how the fundamental dynamics of polymers near active cells or flagella impacts these various phenomena.
We study the hydrodynamic and steric influence of a rotating helical filament on suspended polymers using Stokesian Dynamics simulations. Our results show
that as a stationary rotating helix pumps fluid along its long axis, nearby polymers migrate radially inwards and are elongated in the process. We observe
that the actuation of the helix tends to increase the probability of finding polymeric material within its pervaded volume. At larger Weissenberg numbers, this
accumulation of polymers within the vicinity of the helix is greater. Further, we have analysed the stochastic work performed by the helix on the polymers and
we show that this quantity is positive on average and increases with polymer contour length. Our results provide a basis for understanding the microscopic
interactions that govern cell dynamics in complex media.
1 This work was supported through funding from the ERC Advanced Grant 291234 MiCE and we acknowledge EMBO funding to TNS (ALTF181-2013)
3:42PM H12.00007 Realization of the Najafi-Golestanian microswimmer , MAXIME HUBERT, GALIEN
GROSJEAN, University of Lige, GUILLAUME LAGUBEAU, Universidad de Santiago de Chile, NICOLAS VANDEWALLE, University of Lige, GRASP LAB,
CESAM RESEARCH UNIT TEAM, DEPARTAMENTO DE FSICA TEAM The development of artificial microswimmers, microscopic robots that swim in
a fluid like sperm cells and motile bacteria, could cause a leap forward in various fields such as microfluidics, microsystems, or minimally invasive medicine.
Nature provides plenty of examples of efficient microswimmers. However, a bottom-up approach, looking at the simplest ingredients needed to generate a
microswimmer, can lead to a deeper understanding of the swimming problem. First described by Najafi and Golestanian1 , a paradigmatic microswimmer is the
three-linked-spheres model, which follows a minimalist approach for propulsion by shape shifting. In this presentation, we describe the experimental realisation
of this microswimmer using self-assembled ferromagnetic particle at an air-water interface, powered by an uniform oscillating magnetic field2 . A model, using
two harmonic oscillators, reproduces the experimental findings. Because the model remains general, the same approach could be used to design a variety of
efficient microswimmers.
1 A. Najafi and R. Golestanian, Phys. Rev. E 69, 062901 (2004)
2 G. Grosjean, M. Hubert, G. Lagubeau, and N. Vandewalle, Phys. Rev. E 94, 021101(R)
3:54PM H12.00008 The physics of the unconventional motility strategy of euglenids1 , MARINO
ARROYO, Univ Politecnica de Catalunya, GIOVANNI NOSELLI, ANTONIO DESIMONE, SISSA Euglenids are a family of unicellular protists, which use
flagella to move in a fluid. However, they are also capable of performing elegantly concerted large amplitude deformations of the cell shape, in what is known
as metaboly. To perform metaboly, euglenids use an elaborate cortical complex capable of actively imposing spatially modulated shear deformations on the cell
surface. This mode of cell deformation has been linked to motility, but biophysical studies have demonstrated that it leads to very small swimming velocities as
compared to flagellar locomotion. Furthermore, why would these cells possess two elaborate apparatus for the same function remains unclear. In this work, we
combine experimental observations of euglena gracilis cells with theoretical models to shed light into the function of metaboly. The theoretical models account
for the force generation and shape evolution at the cell envelop, together with the mechanical interaction of the cell with its environment. We characterize the
efficiency of the two modes of locomotion of this cells in terms of the physical nature of their environment.
1 ERC AdG 340685 MicroMotility
4:06PM H12.00009 Bubble-based acoustic swimmers: a dual micro/macro-fluidics study , NICO-

LAS BERTIN, LIPHY CNRS UMR5588 - Univ Grenoble Alpes, TAMSIN SPELMAN, DAMTP Univ of Cambridge, OLIVIER STPHAN, LIPHY CNRS UMR5588
- Univ Grenoble Alpes, ERIC LAUGA, DAMTP Univ of Cambridge, PHILIPPE MARMOTTANT, LIPHY CNRS UMR5588 - Univ Grenoble Alpes Without
protection, a micron-sized free air bubble at room temperature in water has a life duration shorter than a few tens of seconds. Using two-photon lithography,
which is similar to 3D printing at the micron scale, we can build armors for these bubbles: micro-capsules with an opening. These armors contain the
bubble and extend its lifespan to several hours in biological buffer solutions. When excited by an external ultrasonic wave, the bubble performs large amplitude
oscillations at the capsule opening and generates a powerful acoustic streaming flow (velocity up to dozens of mm/s). We show how to obtain blood-vessel-sized
acoustic swimmers for drug-delivery applications. They contain multiple capsules of different aperture sizes: this makes them resonant at different frequencies.
By adjusting the frequency, we can adjust the swimming direction. A micro/macro parallel study is also performed. On one hand, we study microswimmers
on the 20-50 m scale: propulsion forces are measured and predicted. On the other hand, we study macroscopic milliswimmers containing bubbles that are 2
to 10 mm in diameter, allowing us to understand in detail the modes of vibration, to quantitatively predict the swimming motions and inspire new designs for
microswimmers.
4:18PM H12.00010 Self-assembled surface swimmers and micromanipulators , GALIEN GROSJEAN,

MAXIME HUBERT, University of Liege, GUILLAUME LAGUBEAU, Universidad de Santiago de Chile, NICOLAS VANDEWALLE, University of Liege Soft
magnetic particles floating on a liquid can spontaneously assemble into ordered structures.1 This process is controlled through the amplitude and orientation
of an external magnetic induction field. Complex behaviors can arise under a time-dependent magnetic field.2 In particular, assemblies of three particles or
more can undergo deformations in non-time-reversible sequences, a necessary condition for low Reynolds number locomotion.3 Such microswimmers can follow
precisely controlled trajectories.4 As a consequence, these self-assembled structures can be used as microrobots to perform different tasks, such as the capture,
transport and release of a microcargo, the mixing of fluids at low Reynolds number, and more.
1 N.Vandewalle et al., Phys. Rev. E 85, 041402 (2012)

2 G. Lagubeau et al., Phys. Rev. E 93, 053117 (2016)
3 G. Grosjean et al., Phys. Rev. E 94, 021101(R) (2016)
4 G. Grosjean et al., Sci. Rep. 5, 16035 (2015)
4:30PM H12.00011 A self-propelled two-sphere swimmer , SHANNON JONES, AMNEET BHALLA, BOYCE GRIF-
FITH, DAPHNE KLOTSA, University of North Carolina at Chapel Hill We use the immersed boundary method to study an internally-vibrated swimmer
composed of two unequal sized spheres connected by a spring at intermediate Reynolds numbers (1-100). Because the two-sphere swimmer has a reciprocal
stroke, it does not swim in the Stokes regime; however, due to its asymmetry, it swims at larger Reynolds numbers. We find that the two-sphere swimmer remains
stationary or swims depending on the parameters (amplitude, frequency, sphere diameter and distance, and Reynolds number). An unexpected observation is
that the direction of swimming also depends on the parameters: the swimmer moves either in the direction of the large sphere or the direction of the small
sphere under different conditions.
4:42PM H12.00012 Fission and fusion scenarios for magnetic microswimmer clusters , ANDREAS
KAISER, Argonne National Laboratory, FRANCISCA GUZMAN-LASTRA, HARTMUT LOWEN, Heinrich Heine University Dusseldorf Fission and fusion
processes of particles clusters occur in many areasof physics and chemistry from subnuclear to astronomic length scales. Here we study fission and fusion of
magnetic microswimmer clusters as governed by their hydrodynamic and dipolar interactions. Rich scenarios are found which depend crucially on whether the
swimmer is a pusher or a puller. A linear magnetic chain of pullers is stable while a pusher chain shows a cascade of fission processes as the self-propulsion
velocity is increased. Contrarily, magnetic ring clusters show fission for any type of swimmer. Moreover, we find a plethora of possible fusion scenarios if a single
swimmer collides with a ringlike cluster and two rings spontaneously collide.
4:54PM H12.00013 Ellipsoidal Brownian self-driven particles in a magnetic field1 , MARIO SANDOVAL,
Metropolitan Autonomous University, Physics Department, FAN WAI-TONG, Department of Mathematics, University of Wisconsin-Madison, ON SHUN PAK,
Department of Mechanical Engineering, Santa Clara University We study the two-dimensional Brownian dynamics of an ellipsoidal paramagnetic microswimmer
moving at low Reynolds number and subject to a magnetic field. Its corresponding mean-square displacement showing the effect of particless shape, activity,
and magnetic field on the microswimmers diffusion is analytically obtained. A comparison among analytical and computational results is also made and we
obtain good agreement. Additionally, the effect of self-propulsion on the transition time from anisotropic to isotropic diffusion of the ellipse is also elucidated.
1 CONACYT GRANT: CB 2014/237848

5:06PM H12.00014 Convective self-propulsion of catalytic particles , OLEG SHKLYAEV, HENRY SHUM, ANNA
BALAZS, Univ of Pittsburgh A mechanism for the self-propulsion of particles by transduction of chemical energy into convective motion of the host fluid
is proposed. The convection is driven by the fluid density variation created around active particles uniformly coated with a catalyst that decomposes a reagent
present in the solution. Active particles and passive particles, which are not coated with catalyst, initially dispersed throughout the container are assembled
into clusters by the fluid flow. The fluid dynamics are modelled via a lattice-Boltzmann approach and interactions with solid particles through the immersed
boundary method. Depending on the configuration and composition of the cluster, the geometry of the container, and the chemical reaction considered, the
mobile clusters can translate, spin, or remain stationary.
5:18PM H12.00015 Spontaneous rotation of a melting ice disk1 , STEPHANE DORBOLO, FNRS-Universite de
Liege, NICOLAS VANDEWALLE, universite de liege, BAPTISTE DARBOIS-TEXIER, USACH, chile, GRASP TEAM Ice disks were released at the surface
of a thermalised aluminium plate. The fusion of the ice creates a lubrication film between the ice disk and the plate. The situation is similar to the Leidenfrost
effect reported for liquid droplet evaporating at the surface of a plate which temperature is above the boiling temperature of the liquid. An analogy is depicted
between the Leidenfrost phenomenon and the rapid fusion of a solid at the contact of a hot plate. Similarly to Leidenfrost droplet, we observe that, while the
ice disks were melting, the disks were very mobile: translation and rotation.
1 SDacknowledges support from FNRS as Senior Research Associate. This research has been funded by the Interuniversity Attraction Pole Programme
(IAP 7/38 MicroMAST) initiated by the Belgian Science Policy Office.

Session H13 DAMOP: Dynamical and Chaotic Quantum Systems 272 - Kaden Hazzard, Rice University
2:30PM H13.00001 Quantum-coherent phase oscillations in synchronization , TALITHA WEISS, STEFAN

WALTER, FLORIAN MARQUARDT, Max Planck Institute for the Science of Light (Erlangen) Recently, synchronization of quantum systems has attracted
increasing attention. So far, in these studies the synchronization dynamics itself remained overdamped and thus necessarily incoherent. We study the generic
model of a quantum Van der Pol oscillator synchronized to an external drive and show that regimes of underdamped and even quantum-coherent phase motion
exist. To this end, we derive an effective quantum model which allows us to quantify the quality of quantum coherence. We identify the quantum-coherent
regime and illustrate the long-lived coherence by showing that initial negativities of a Wigner density can persist many oscillations of the system dynamics.
Possible experimental implementations can be envisioned with optomechanical systems, trapped ions, and microwave circuits.
2:42PM H13.00002 Phase transition from maximal quantum chaos to a charge glass in a
generalized Sachdev-Ye-Kitaev model , IONUT-DRAGOS POTIRNICHE, SNIR GAZIT, EHUD ALTMAN, University of California,
Berkeley The Sachdev-Ye-Kitaev (SYK) model is a solvable model of interacting Fermions showing a maximally chaotic non-Fermi liquid fixed point. We
extend this model by adding 2-site density-density interactions, which, if sufficiently strong, give rise to a dynamical quantum phase transition from the chaotic
state to a non-ergodic charge glass phase. We investigate this transition numerically using exact diagonalization and analytically using an expansion in fluctuations
around the non-fermi liquid fixed point. In particular, we study the instabilities toward replica symmetry breaking induced by the 2-site interactions.
2:54PM H13.00003 Lyapunov Exponent and Four-Point Correlators Growth Rate in a Chaotic
System , EFIM ROZENBAUM, Univ of Maryland-College Park, SRIRAM GANESHAN, Simons Center of Geometry and Physics, Stony Brook, VICTOR
GALITSKI, Univ of Maryland-College Park It was proposed recently that the out-of-time-ordered four-point correlator (OTOC) may serve as a characteristic
of quantum-chaotic behavior, because in the semi-classical limit, h 0, its rate of exponential growth resembles the classical Lyapunov exponent. We calculate
OTOC for the classical and quantum kicked rotor and compare its growth rate at initial times with the standard definition of the classical Lyapunov exponent.
We show that the OTOCs growth rate and the Lyapunov exponent are in general distinct quantities, corresponding to the logarithm of phase-space-averaged
divergence rate of classical trajectories and to the phase-space average of the logarithm, respectively. The difference approaches a constant in the regime of high
kicking strength, where classical chaos is global. We also show that the quantum correlator as a function of time exhibits a clear singularity at the Ehrenfest
time tE : transitioning from a time-independent value of t1 ln C(t) at t < tE to its monotonous decrease with time at t > tE . Besides that, deep in the
quantum regime, h = 1, we show that the two-point correlator averaged over very large time windows reveals classical regular-to-chaotic transition as a function
of the kicking strength.
3:06PM H13.00004 Interacting ultracold atomic kicked rotors: loss of dynamical localization ,
PINQUAN QIN, ALEXEI ANDREANOV, HEE CHUL PARK, Center for Theoretical Physics of Complex Systems, Institute for Basic Science, SERGEJ FLACH,
Center for Theoretical Physics of Complex Systems, Institute for Basic Science; Massey University We study the fate of dynamical localization of two quantum
kicked rotors with contact interaction, which relates to experimental realizations of the rotors with ultra-cold atomic gases. A single kicked rotor is known to
exhibit dynamical localization, which takes place in momentum space. The contact interaction affects the evolution of the relative momentum k of a pair of
interacting rotors in a non-analytic way. Consequently the evolution operator U is exciting large relative momenta with amplitudes which decay only as a power
law 1/k4 . This is in contrast to the center-of-mass momentum K for which the amplitudes excited by U decay superexponentially fast with K . Therefore
dynamical localization is preserved for the center-of-mass momentum, but destroyed for the relative momentum for any nonzero strength of interaction.
3:18PM H13.00005 Probing microscopic dynamics of a two-dimensional disordered dipolar

spin system , ALEXANDER SUSHKOV, Boston Univ We investigate the microscopic dynamics of disordered many-body dipolar spin systems using
nitrogen-vacancy (NV) centers in diamond. Naturally-occurring electronic spins on the surface of a diamond crystal form a two-dimensional dipolar spin system,
which is probed and manipulated via a shallow NV center, a few nanometers below the surface. We observe slow decay of the spin autocorrelation functions
under a variety of experimental conditions.
3:30PM H13.00006 Ground State Energy and Momentum Distribution Function for a Bose
Gas Within a Multi-Rods Structure , O. A. RODRIGUEZ, Posgrado en Ciencias Fisicas, Universidad Nacional Autonoma de Mexico,
M. A. SOLIS, Instituto de Fisica, Universidad Nacional Autonoma de Mexico We use the Variational Monte Carlo (VMC) method to calculate the ground
state (gs) energy and the momentum distribution of an interacting Bose gas confined by a one-dimensional periodic multi-rods structure created by an external
Kronig-Penney potential. The VMC gs energy is compared with that previously obtained using the Mean-Field theory approximation by solving analytically
the Gross-Pitaevskii equation [1]. In the limit of zero external potential, we recover the well-known Lieb-Liniger gas, which for strong interactions becomes
the Tonks gas. In this limit case, we compare our variational results with those obtained originally by Lieb and Liniger [2], as well as with those calculated by
means of the Diffusion Monte Carlo (DMC) method [3]. Only in the region of high density and weak interaction, Mean-Field results are equal to DMC results
and slightly better than the variational ones. [1] O.A. Rodrguez and M.A. Sols, Ground state of a Lieb-Liniger gas within multi-rods solving analytically the
Gross-Pitaevskii equation, work in process. [2] E.H. Lieb and W. Liniger, PR 130, 1605 (1963). [3] G.E. Astrakharchik and S. Giorgini, PRA 68, 031602
(2003). We thank partial support from grants CONACyT 221030 and PAPIIT IN107616.
3:42PM H13.00007 Extended nonergodic states in disordered many-body quantum systems1

, E. JONATHAN TORRES-HERRERA, Instituto de Fsica, Benemerita Universidad Autonoma de Puebla, LEA SANTOS, Department of Physics, Yeshiva
University We present results about the static and dynamical properties of a finite one-dimensional system with onsite random disorder. They support
the existence of extended nonergodic states in an intermediate region between the chaotic and the many-body localized phases. We show that the long-time
dynamics is particularly sensitive to changes in the spectrum and in the structures of the eigenstates. The study of the evolution of the survival probability,
Shannon information entropy, and von Neumann entanglement entropy enables the distinction between the three regions. The survival probability reveals details
about the system that the entropies do not seem able to capture.
1 VIEP-BUAP, PRODEP-SEP
3:54PM H13.00008 Cosmology emerging as the gauge structure of a nonlinear quantum system
, CHON-FAI KAM, REN-BAO LIU, The Chinese University of Hong Kong We study adiabatic evolution of quantum states that exhibit bifurcation behavior
and find that the classical geometric phase of the generalized harmonic oscillator can be described qualitatively by a 2+1 dimensional de Sitter universe. The
fundamental frequency of vibration near the critical surface plays the role of cosmic scale factor, and the classical geometric phase is an integral of a dierential
2-form that exhibits conic singularity similar to the casual singularity at the big bang of the 2+1 dimensional de Sitter universe.
4:06PM H13.00009 Localization Protection and Symmetry Breaking in One-dimensional Potts

Chains1 , AARON FRIEDMAN, University of California, Irvine, ROMAIN VASSEUR, University of California, Berkeley & Lawrence Berkeley National Lab,
ANDREW POTTER, University of Texas, Austin, SIDDHARTH PARAMESWARAN, University of California, Irvine Recent work on the 3-state Potts and
Z3 clock models has demonstrated that their ordered phases are connected by duality to a phase that hosts topologically protected parafermionic zero modes at
the systems boundary. The analogy with Kitaevs example of the one-dimensional Majorana chain (similarly related by duality to the Ising model) suggests that
such zero modes may also be stabilized in highly excited statesby many-body localization (MBL). However, the Potts model has a non-Abelian S3 symmetry
believed to be incompatible with MBL; hence any MBL state must spontaneously break this symmetry, either completely or into one of its abelian subgroups
(Z2 or Z3 ), with the topological phase corresponding to broken Z3 symmetry. We therefore study the excited state phase structure of random three-state Potts
and clock models in one dimension using exact diagonalization and real-space renormalization group techniques. We also investigate the interesting possibility
of a direct excited-state transition between MBL phases that break either Z3 or Z2 symmetry, forbidden within Landau theory.
1 NSF DGE-1321846 (AJF), NSF DMR-1455366 and Presidents Research Catalyst Award No. CA-15-327861 from the University of California Office of
the President (SAP), LDRD Program of LBNL (RV), NSF PHY11-25915 at the KITP (AJF, RV, SAP)
4:18PM H13.00010 Landau-Zener extension of the Tavis-Cummings model: structure of the

solution1 , CHEN SUN, Texas A&M University, NIKOLAI SINITSYN, Los Alamos National Laboratory We explore the recently discovered solution of the
driven Tavis-Cummings model (DTCM). It describes interaction of arbitrary number of two-level systems with a bosonic mode that has linearly time-dependent
frequency. We derive compact and tractable expressions for transition probabilities in terms of the well known special functions. In the new form, our formulas
are suitable for fast numerical calculations and analytical approximations. As an application, we obtain the semiclassical limit of the exact solution and compare
it to prior approximations. We also reveal connection between DTCM and q-deformed binomial statistics.
1 Underthe auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under
Contract No. DE-AC52-06NA25396. Authors also thank the support from the LDRD program at LANL.
4:30PM H13.00011 Energy Cascade in Quantum Gases1 , X. Y. YIN, TIN-LUN HO, Ohio State Univ - Columbus
Energy cascade is ubiquitous in systems far from equilibrium. Facilitated by particle interactions and external forces, it can lead to highly complex phenomena
like fully developed turbulence, characterized by power law velocity correlation functions. Yet despite decades of research, how these power laws emerge from
first principle remains unclear. Recently, experiments show that when a Bose condensate is subjected to periodic shaking, its momentum distribution exhibits a
power law behavior. The flexibility of cold atom experiments has provided new opportunities to explore the emergence of these power laws, and to disentangle
different sources of energy cascade. Here, we point out that recent experiments in cold atoms imply that classical turbulence is part of a larger family of scale
invariant phenomena that include ideal gases. Moreover, the property of the entire family is contained in the structure of its Floquet states. For ideal gases, we
show analytically that its momentum distribution acquires a 1/q 2 tail in each dimension when it is shaken periodically.
1 We acknowledge NSF Grant DMR1309615, MURI Grant FP054294-D, and NASA Fundamental Physics Grant 1518233.
4:42PM H13.00012 Floquet engineering from long-range to short-range interactions , TONY LEE,
Indiana University-Purdue University Indianapolis Quantum simulators based on atoms or molecules often have long-range interactions due to dipolar or
Coulomb interactions. We present a method based on Floquet engineering to turn a long-range interaction into a short-range one. By modulating a magnetic-
field gradient with one or a few frequencies, one reshapes the interaction profile, such that the system behaves as if it only had nearest-neighbor interactions.
Our approach works in both one and two dimensions and for both spin-1/2 and spin-1 systems. It does not require individual addressing, and it is applicable to
all experimental systems with long-range interactions: trapped ions, polar molecules, Rydberg atoms, nitrogen-vacancy centers, and cavity QED. Our approach
allows one achieve a short-range interaction without relying on Hubbard superexchange. [1] T. E. Lee, Phys. Rev. A 94, 040701(R)
4:54PM H13.00013 Floquet Dynamics of Boundary-Driven Conformal Field Theories1 , WILLIAM
BERDANIER, Univ of California - Berkeley, MICHAEL KOLODRUBETZ, ROMAIN VASSEUR, JOEL MOORE, Univ of California - Berkeley; LBNL We study
the dynamics of quantum critical 1D systems described by a conformal field theory (CFT) subject to a periodic boundary drive. We focus on the transverse-field
Ising CFT with a boundary field step-drive, and analytically and numerically calculate its entanglement entropy and Loschmidt echo. We identify three regimes
with distinct dynamics, and show that two are well-described by boundary CFT: a slow-driving limit where the Loschmidt echo is given by an N-point function
of boundary condition changing operators, and a fast-driving limit where the Floquet-Magnus high-frequency Hamiltonian converges to a single quench at half
field, plus irrelevant terms. An intermediate regime governed by resonant processes produces extensive entropy and dynamics described by quantum field theory.
We comment on generalizations to other kinds of boundary drives and CFTs, and on applications to quenches involving -Majorana fermions.
1 This
work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF grant number ACI-1053575. WB
acknowledges support from the DoD through the National Defense Science and Engineering Graduate Fellowship Program.
5:06PM H13.00014 Quantum open systems dynamics via quantum diffusion equations , DAWEI
LUO, JIAN-QIANG YOU, HAI-QING LIN, CSRC, LIAN-AU WU, EHU/UPV, TING YU, STEVENS INSTITUTE OF TECHNOLOG, C.H. LAM, Hong Kong
Polytechnic University Solving realistic quantum systems coupled to an environment is a challenging task. Here we develop a hierarchical functional derivative
(HFD) approach for efficiently solving the non-Markovian quantum trajectories of an open quantum system embedded in a bosonic bath. An explicit expression
for arbitrary order HFD equation is derived systematically. Moreover, it is found that for an analytically solvable model, this hierarchical equation naturally
terminates at a given order and thus becomes exactly solvable. This HFD approach provides a systematic method to study the non-Markovian quantum dynamics
of an open system coupled to a bosonic environment.
5:18PM H13.00015 Steady states of OQBM: Central Limit Theorem, Gaussian and non-
Gaussian behavior , FRANCESCO PETRUCCIONE, University of KwaZulu-Natal & National Institute for Theoretical Physics (KZN), ILYA
SINAYSKIY, University of KwaZulu-Natal Open Quantum Brownian Motion (OQBM) describes a Brownian particle with an additional internal quan-
tum degree of freedom. Originally, it was introduced as a scaling limit of Open Quantum Walks (OQWs). Recently, it was noted, that for the model of
free OQBM with a two-level system as an internal degree of freedom and decoherent coupling to a dissipative environment, one could use weak external
driving of the internal degree of freedom to manipulate the steady-state position of the walker [Sinayskiy, I., and Petruccione, F. (2016). Fortschr. Phys..
doi:10.1002/prop.201600063]. This observation establishes a useful connection between controllable parameters of the OQBM, e.g. driving strengths and
magnitude of detuning, and its steady state properties. Although OQWs satisfy a central limit theorem (CLT), it is known, that OQBM, in general, does not.
The aim of this work is to derive steady states for some particular OQBMs and observe possible transitions from Gaussian to non-Gaussian behavior depending
on the choice of quantum coin and as a function of diffusion coefficient and dissipation strength.

Session H14 GSNP DBIO: Collective Dynamics: Fluid Physics of Life 273 - Nicholas Ouellette, Stanford
University
2:30PM H14.00001 Cilia-based transport networks1 , EBERHARD BODENSCHATZ, MPIDS Cerebrospinal fluid conveys
many physiologically important signaling factors through the ventricular cavities of the brain. We investigated the transport of cerebrospinal fluid in the third
ventricle of the mouse brain and discovered a highly organized pattern of cilia modules, which collectively give rise to a network of fluid flows that allows for
precise transport within this ventricle. Our work suggests that ciliated epithelia can generate and maintain complex, spatiotemporally regulated flow networks.
I shall also show results on how to assemble artificial cilia and cilia carpets.
1 Supported by the BMBF MaxSynBio
3:06PM H14.00002 From single cilia to collective waves in human airway ciliated tissues1 ,
PIETRO CICUTA, MAURIZIO CHIOCCIOLI, LUIGI FERIANI, NICOLA PELLICCIOTTA, JURIJ KOTAR, University of Cambridge I will present experimental
results on activity of motile cilia on various scales: from waveforms on individual cilia to the synchronised motion in cilia carpets of airway cells. Model synthetic
experiments have given us an understanding of how cilia could couple with each other through forces transmitted by the fluid, and thus coordinate to beat
into well organized waves (previous work is reviewed in Annu. Rev. Condens. Matter Phys. 7, 1-26 (2016)). Working with live imaging of airway human cells
at the different scales, we can now test whether the biological system satisfies the simple behavior expected of the fluid flow coupling, or if other factors of
mechanical forces transmission need to be accounted for. In general being able to link from the scale of molecular biological activity up to the phenomenology
of collective dynamics requires to understand the relevant physical mechanism. This understanding then allows informed diagnostics (and perhaps therapeutic)
approaches to a variety of diseases where mucociliary clearance in the airways is compromised. We have started exploring particularly cystic fibrosis, where the
rheological properties of the mucus are affected and prevent efficient cilia synchronization.
1 ERC grant HydroSync
3:18PM H14.00003 Self mixing of fly larvae during feeding , OLGA SHISHKOV, CHRISTOPHER JOHNSON, DAVID
HU, Georgia Institute of Technology, Mechanical Engineering How do we sustainably feed a growing world population? One solution of increasing interest is
the use of black solider fly larvae, pea-sized grubs envisioned to transform hundreds of tons of food waste into a sustainable protein source. Although startups
across the world are raising these larvae, a physical understanding of how they should be raised and fed remains missing. In this study, we present experiments
measuring their feeding rate as a function of number of larvae. We show that larger groups of larvae have greater mixing which entrains hungry larvae around
the food, increasing feeding rate. Feeding of larvae thus differs from feeding of cattle or other livestock which exhibit less self-mixing.
3:30PM H14.00004 Jammed Humans in High-Density Crowd Disasters , ARIANNA BOTTINELLI, Uppsala
Univeristy, DAVID SUMPTER, Uppsala University, JESSE SILVERBERG, Wyss Institute for Biologically Inspired Engineering, Harvard University When
people gather in large groups like those found at Black Friday sales events, pilgrimages, heavy metal concerts, and parades, crowd density often becomes
exceptionally high. As a consequence, these events can produce tragic outcomes such as stampedes and crowd crushes. While human collective motion has
been studied with active particle simulations, the underlying mechanisms for emergent behavior are less well understood. Here, we use techniques developed
to study jammed granular materials to analyze an active matter model inspired by large groups of people gathering at a point of common interest. In the
model, a single behavioral rule combined with body-contact interactions are sufficient for the emergence of a self-confined steady state, where particles fluctuate
around a stable position. Applying mode analysis to this system, we find evidence for Goldstone modes, soft spots, and stochastic resonance, which may be the
preferential mechanisms for dangerous emergent collective motions in crowds.
3:42PM H14.00005 Spatial organization and Synchronization in collective swimming of Hem-
igrammus bleheri , BENJAMIN THIRIA, RAMIRO GODOY-DIANA, INTESAAF ASHRAF, TUNG HA THANH, HANAE BRADSHAW , PMMH-
ESPCI, FLYING & SWIMMING GROUP ESPCI TEAM In this work, we study the collective swimming of Hemigrammus bleheri fish using experiments
in a shallow swimming channel. We use high-speed video recordings to track the midline kinematics and the spatial organization of fish pairs and triads.
Synchronizations are characterized by observance of out of phase and in phase configurations. We show that the synchronization state is highly correlated
to swimming speed. The increase in synchronization led to efficient swimming based on Strouhal number. In case of fish pairs, the collective swimming is
2D and the spatial organization is characterized by two characteristic lengths: the lateral and longitudinal separation distances between fish pairs. For fish
triads, different swimming patterns or configurations are observed having three dimensional structures. We performed 3D kinematic analysis by employing 3D
reconstruction using the Direct Linear Transformation (DLT). We show that fish still keep their nearest neighbor distance (NND) constant irrespective of
swimming speeds and configuration. We also point out characteristic angles between neighbors, hence imposing preferred patterns. At last we will give some
perspectives on spatial organization for larger population.
3:54PM H14.00006 Viscoelasticity promotes collective swimming of sperm1 , CHIH-KUAN TUNG, Dept
of Physics, North Carolina A&T State Univ, BENEDICT B. HARVEY, 1, ALYSSA G. FIORE, 2, FLORENCIA ARDON, 1, SUSAN S. SUAREZ, 1 Dept of
Biomed Sci, Cornell Univ, MINGMING WU, 2 Dept of Biol & Environ Eng, Cornell Univ From flocking birds to swarming insects, interactions of organisms
large and small lead to the emergence of collective dynamics. Here, we report striking collective swimming of bovine sperm, with sperm orienting in the same
direction within each cluster, enabled by the viscoelasticity of the fluid. A long-chain polyacrylamide solution was used as a model viscoelastic fluid such that
its rheology can be fine-tuned to mimic that of bovine cervical mucus. In viscoelastic fluid, sperm formed dynamic clusters, and the cluster size increased
with elasticity of the polyacrylamide solution. In contrast, sperm swam randomly and individually in Newtonian fluids of similar viscosity. Analysis of the fluid
motion surrounding individual swimming sperm indicated that sperm-fluid interaction is facilitated by the elastic component of the fluid. We note that almost
all biological fluids (e.g. mucus and blood) are viscoelastic in nature, this finding highlights the importance of fluid elasticity in biological function. We will
discuss what the orientation fluctuation within a cluster reveals about the interaction strength.
1 Supported by NIH grant 1R01HD070038.
4:06PM H14.00007 Coarsening dynamics in the Vicsek model , SUPRAVAT DEY, School Of Physics and Astronomy,
Rochester Institute of Technology, Rochester, NY 14623, NISHA KATYAL, School of Physical Sciences, Jawaharlal Nehru University, New Delhi- 110067, India.,
DIBYENDU DAS, Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India., SANJAY PURI, School of Physical Sciences,
Jawaharlal Nehru University, New Delhi- 110067, India. We numerically study the flocking model introduced by Vicsek et al. (1995) in the coarsening regime.
At standard self-propulsion speeds, we find two distinct growth laws for the coupled density and velocity fields. The characteristic length scale of the density
domains grows as L (t) t1/4 , while the velocity length scale grows much faster, viz., Lv (t) t5/6 . The spatial fluctuations in the density and velocity
ordering are studied by calculating the two-point correlation function and the structure factor, which show deviations from the well-known Porods law. This is a
natural consequence of scattering from irregular morphologies that dynamically arise in the system. In contrast, at lower self-propulsion speeds, the morphology
is distinct, and as a result a new set of scaling exponents emerge. Most strikingly, the velocity order follows the density order with L (t) Lv (t) t1/4 .
4:18PM H14.00008 The Density Functional Theory of Flies: Predicting distributions of in-
teracting active organisms1 , YUNUS KINKHABWALA, Cornell University, JUAN VALDERRAMA, Universidad de los Andes, ITAI COHEN,
TOMAS ARIAS, Cornell University On October 2nd , 2016, 52 people were crushed in a stampede when a crowd panicked at a religious gathering in Ethiopia.
The ability to predict the state of a crowd and whether it is susceptible to such transitions could help prevent such catastrophes. While current techniques
such as agent based models can predict transitions in emergent behaviors of crowds, the assumptions used to describe the agents are often ad hoc and the
simulations are computationally expensive making their application to real-time crowd prediction challenging. Here, we pursue an orthogonal approach and
ask whether a reduced set of variables, such as the local densities, are sufficient to describe the state of a crowd. Inspired by the theoretical framework of
Density Functional Theory, we have developed a system that uses only measurements of local densities to extract two independent crowd behavior functions:
(1) preferences for locations and (2) interactions between individuals. With these two functions, we have accurately predicted how a model system of walking
Drosophila melanogaster distributes itself in an arbitrary 2D environment. In addition, this density-based approach measures properties of the crowd from only
observations of the crowd itself without any knowledge of the detailed interactions and thus it can make predictions about the resulting distributions of these
flies in arbitrary environments, in real-time.
1 This research was supported in part by ARO W911NF-16-1-0433
4:30PM H14.00009 Long-range Acoustic Interactions in Insect Swarms - An Adaptive Gravity

Model , DAN GORBONOS, REUVEN IANCONESCU, Department of Chemical Physics, The Weizmann Institute of Science, P.O. Box 26, Rehovot, Israel
76100, JAMES G. PUCKETT, Department of Physics, Gettysburg College, Gettsyburg, RUI NI, Department of Mechanical and Nuclear Engineering, The
Pennsylvania State University, University Park, Pennsylvania 16802, USA, NICHOLAS T. OUELLETTE, Department of Civil and Environmental Engineering,
Stanford University, Stanford, California 94305, USA, NIR S. GOV, Department of Chemical Physics, The Weizmann Institute of Science, P.O. Box 26, Rehovot,
Israel 76100 The collective motion of groups of animals emerges from the net effect of the interactions between individual members of the group. In many
cases, such as birds, fish, or ungulates, these interactions are mediated by sensory stimuli that predominantly arise from nearby neighbors. But not all stimuli in
animal groups are short range. We consider mating swarms of midges, which are thought to interact primarily via long-range acoustic stimuli. We exploit the
similarity in form between the decay of acoustic and gravitational sources to build a model for swarm behavior. By accounting for the adaptive nature of the
midges acoustic sensing, we show that our adaptive gravity model makes mean-field predictions that agree well with experimental observations of laboratory
swarms. Our results highlight the role of sensory mechanisms and interaction range in collective animal behavior. Additionally, the adaptive interactions open a
new class of equations of motion, which may appear in other biological contexts.
4:42PM H14.00010 A persistent homology approach to collective behavior in insect swarms ,

MICHAEL SINHUBER, NICHOLAS T. OUELLETTE, Civil & Environmental Engineering, Stanford University Various animals from birds and fish to insects
tend to form aggregates, displaying self-organized collective swarming behavior. Due to their frequent occurrence in nature and their implications for engineered,
collective systems, these systems have been investigated and modeled thoroughly for decades. Common approaches range from modeling them with coupled
differential equations on the individual level up to continuum approaches. We present an alternative, topology-based approach for describing swarming behavior
at the macroscale rather than the microscale. We study laboratory swarms of Chironomus riparius, a flying, non-biting midge. To obtain the time-resolved
three-dimensional trajectories of individual insects, we use a multi-camera stereoimaging and particle-tracking setup. To investigate the swarming behavior in a
topological sense, we employ a persistent homology approach to identify persisting structures and features in the insect swarm that elude a direct, ensemble-
averaging approach. We are able to identify features of sub-clusters in the swarm that show behavior distinct from that of the remaining swarm members. The
coexistence of sub-swarms with different features resembles some non-biological systems such as active colloids or even thermodynamic systems.
4:54PM H14.00011 Using light gradients to investigate symmetry breaking in fish schools ,
JAMES PUCKETT, JULIA GIANNINI, Gettysburg College Theoretical models of social animals successfully reproduce many structures found in nature (e.g.
swarms, flocks, mills) using simple interaction rules. However, the interactions between individuals is complex and undoubtedly depends on the environment.
Using schools of fish, we use visual perturbations to investigate how individuals negotiate both social and environmental information to reach a consensus.
Starting with an unpolarized school of fish, we examine how the symmetry is broken and find that not all fish contribute equally to this decision.
5:06PM H14.00012 Imaging the onset kinetics of the swarming transition using light-controlled
bacteria , YI PENG, YISHU TAI, KECHUN ZHANG, XIANG CHENG, Department of Chemical Engineering and Materials Science, University of Minnesota,
Minneapolis, MN 55455, USA Active fluids are a novel class of nonequilibrium soft materials, which are composed of a large number of self-propelled particles.
These particles collectively form coherent structures at high densities, as illustrated vividly by the striking patterns of flocking birds, schooling fishes and swarming
bacteria. Although the disorder-swarming transition of active fluids has been extensively studied, its very nature is still under heated debate. Here, using an
engineered E. coli strain, whose locomotion can be reversibly controlled by light, we experimentally study the onset of the swarming transition of active fluids
and explore its kinetic pathway. Particularly, we trigger bacterial swarming using a blue light and image the emergence of the collective structure in concentrated
bacterial suspensions. We find a discontinuous jump in the order parameter of the transition and observe a hysteresis in the formation of swarming, which indicate
the discontinuous nature. We further investigate the microscopic dynamics in the context of nucleation-and-growth processes and measure the incubation time
and the size distribution of nuclei. Our study sheds light on the phase transition of active fluids and the emergent properties of many-body nonequilibrium
systems.
5:18PM H14.00013 Pattern-fluid interpretation of chemical turbulence , GERD SCHROEDER-TURK, Mur-

doch University, Perth, CHRISTIAN SCHOLZ, KLAUS MECKE, Friedrich-Alexander Universitt Erlangen-Nrnberg, Germany The spontaneous formation of
heterogeneous patterns is a hallmark of many nonlinear systems, from biological tissue to evolutionary population dynamics. The standard model for pattern
formation in general, and for Turing patterns in chemical reaction-diffusion systems in particular, are deterministic nonlinear partial differential equations where an
unstable homogeneous solution gives way to a stable heterogeneous pattern. However, these models fail to fully explain the experimental observation of turbulent
patterns with spatio-temporal disorder in chemical systems. Here we introduce a pattern-fluid model as a general concept where turbulence is interpreted as a
weakly interacting ensemble obtained by random superposition of stationary solutions to the underlying reaction-diffusion system. The transition from turbulent
to stationary patterns is then interpreted as a condensation phenomenon, where the nonlinearity forces one single mode to dominate the ensemble. This model
leads to better reproduction of the experimental concentration profiles for the stationary phases and reproduces the turbulent chemical patterns observed by
in Chaos 1, 411, 1991. This abstract represents the work published in PRE 91, 042907, 2015.

Session H15 GSNP: Complex Networks and their Applications 274 - Jason Hindes, Naval Research Lab
2:30PM H15.00001 Efficient Sampling of Ensembles of Large Graphs with Prescribed Degrees1
, WEIBIN ZHANG, KEVIN E. BASSLER, Department of Physics, University of Houston Generating uniform ensembles of random graphs with prescribed
structural constraints is essential for many network analyses. Unfortunately, problems with all known methods make it impractical to sample ensembles of large
graphs. Recent advances that significantly improve direct construction or sequential importance sampling (SIS) methods will be discussed. SIS produces samples
independently but not uniformly. Sampling uniformity can be achieved by reweighting. However, as the construction algorithms involve random multiplicative
processes, the individual sample weights are generally log-normally distributed, implying that exponentially many samples are nominally required to calculate
ensemble averages. Algorithmic improvements that substantially reduce the variance of the samples log-weights will be presented. Additionally, if the samples
log-weight and the value of the quantity being measured can be assumed to have a bivariate normal distribution, then the efficiency of the sampling can
be further improved by estimating the parameters of the distributions and using those estimates to estimate ensemble averages. With these improvements,
prescribed degree scale-free networks with exponent = 2 as large as a 106 nodes can be effectively sampled.
1 Work supported by the NSF through grant DMR-1507371.
2:42PM H15.00002 Percolation transitions on multiplex lattices following the cascades of acti-
vations and deactivations , JEEHYE CHOI, KWANG-IL GOH, Korea Univ We introduce the percolation transitions of the multiplex viability
model [B. Min and K.-I. Goh, Phys. Rev. E 89, 040802(R) (2014)] on two-layer square lattices. This model is a generalized percolation model on multiplex
systems comprised of two distinct processes establishing the viability, the cascade of activations (CA) and the cascade of deactivations (CD), depending upon
which different transition points and thereby hysteresis are observed. To address the universality issue of this model, here we perform extensive Monte Carlo
simulations and show that in two-layer square lattices the two processes not only have different percolation transition points but also exhibit different critical
behaviors with distinct sets of critical exponents. For CA, the transition is found to be in the same universality class as the ordinary percolation in 2D. For CD,
the transition belongs to different universality class from OP but shows critical behaviors consistent with those of 2D mutual percolation model.To achieve a
self-contained and self-consistent scaling picture of the transitions we introduce a novel definition of the cluster that properly addresses the critical properties.
The obtained results are verified for consistency through scaling relations such as d = 2 + .
2:54PM H15.00003 Failure of interdependent lattice networks in high dimensions , GABRIEL A

CWILICH, STEVEN LOWINGER, SERGEY V BULDYREV, Department of Physics, Yeshiva University We study the mutual percolation of two interdependent
lattice networks for dimensions ranging from 2 to 7. We impose that the length of interdependency links connecting nodes in the two lattices be less than
or equal to a certain value r. For each value of D and r, we find the mutual percolation threshold, pc [D, r], below which the system completely collapses
through a cascade of failures following an initial destruction of a fraction (1 p) of the nodes selected at random in one of the lattices. We find that for each
dimension D < 6 there is a value of r = rI > 1 such that for r rI the cascading failures occur as a discontinuous first order transition, while for r < rI
the system undergoes a continuous second order transition, as in the classical percolation theory. In all dimensions, the interdependent lattices reach maximal
vulnerability (maximal pc [D, r]) at a distance r = rmax > rI , before beginning to decrease as r . The decrease becomes less significant as D increases
and pc [D, rmax ] pc [D, ] decreases exponentially with D.
3:06PM H15.00004 Estimating the Severity of Cascading Failures Induced by Multi-Node At-
tacks in the Power Grid1 , ALAA MOUSSAWI, NOEMI DERZSY, Department of Physics, Rensselaer Polytechnic Institute, XIN LIN, BOLESLAW
SZYMANSKI, Department of Computer Science, Rensselaer Polytechnic Institute, GYORGY KORNISS, Department of Physics, Rensselaer Polytechnic Institute,
SOCIAL AND COGNITIVE NETWORK ACADEMIC RESEARCH CENTER TEAM Maintenance of power grid stability is essential for the success of global
infrastructure, making prevention of cascading failures a high priority. Predicting the severity of cascading failures in a time frame enabling response is an
essential part of mitigating risks present in the power grid. For a network of size N, there are 2N different failure scenarios that can induce cascades in the
network, a rapidly increasing number even for small network sizes. Thus far, methods of predicting network cascade extent based on initial network conditions
have shown very meager results. We propose a method of estimating the severity of cascading failures induced by multiple node failures based upon the severities
of the failures induced by the same number of single node failures in the network. Results show a strong correlation between the sum of the severity of the
cascades induced by f individual nodes, and the severity of a cascade induced by the simultaneous failure of all f nodes. As the number of nodes inducing the
multi-node failure increases, this correlation weakens. We approximate the extent of all 2N cascade scenarios by sums of damages of the N single node failures,
suggesting methods of estimating the general robustness of a given power grid.
1 Supported in part by DTRA and NSF
3:18PM H15.00005 Renormalization Group Approaches for Dynamics on Irregular Networks

, MADHURIMA NATH, Department of Phyics, NDSSL, Virginia Tech , YIHUI REN, NDSSL, Virginia Tech, STEPHEN EUBANK, Department of Phyics,
NDSSL, Department of Population Health Sciences, Virginia Tech Moore and Shannons reliability polynomial can be used as a global statistic to explore the
behaviour of a diffusive process on a network that represents a finite sized interacting system. It depends on both the network topology and the dynamics of the
process and gives the probability that the system has a particular desired property. The estimation of the reliability polynomials for large graphs is feasible using
Monte-Carlo simulation. By analogy with the partition function of a physical system, it is possible to define renormalization group approaches that map the
parameters of one network onto another keeping the network reliability invariant. This transformation suggests a canonical form for the network reliability that
can be used as a measure for non - random structure for different graphs. Further, this information about the existence of certain structured patterns provides
knowledge about the community structures in the network.
3:30PM H15.00006 Structure-based control of complex networks with nonlinear dynamics1 ,

JORGE G. T. ZANUDO, GANG YANG, REKA ALBERT, The Pennsylvania State University What can we learn about controlling a system solely from its
underlying network structure? Here we use a framework for control of networks governed by a broad class of nonlinear dynamics that includes the major dynamic
models of biological, technological, and social processes. This feedback-based framework provides realizable node overrides that steer a system towards any of
its natural long term dynamic behaviors, regardless of the dynamic details and system parameters. We use this framework on several real networks, identify
the topological characteristics that underlie the predicted node overrides, and compare its predictions to those of classical structural control theory. Finally,
we demonstrate this frameworks applicability in dynamic models of gene regulatory networks and identify nodes whose override is necessary for control in the
general case, but not in specific model instances.
1 Thiswork was supported by NSF grants PHY 1205840 and IIS 1160995. JGTZ is a recipient of a Stand Up To Cancer - The V Foundation Convergence
Scholar Award.
3:42PM H15.00007 Large Fluctuations and Rare-Events in Complex Networks1 , JASON HINDES,
IRA SCHWARTZ, U.S. Naval Research Lab. Networks form the backbone of complex systems ranging from ecological food-webs to computer and social
networks, and sustain a variety of important dynamical behaviors necessary for some function or task. However, many networks of interest often operate in
noisy environments and fluctuate due to random internal interactions, both of which can cause sudden transitions from one network state to another. These
noise induced events can be associated with desirable outcomes, such as the extinction of an epidemic, or undesirable, such as a drastic change in network
consensus. In this talk, we discuss a general theory of rare-events occurring in complex networks, including extinction and rare-opinion switches, that captures
the transition pathway through a network between states and predicts the characteristic time-scale for switching. Lastly, using the formalism, we demonstrate
how to design optimal controls that leverage fluctuations in order to enhance or inhibit rare switches in networks.
1 office of naval research, national research council
3:54PM H15.00008 Observation of the Braess Paradox in Electric Circuits , LADIMER NAGURNEY,
Department of ECE - University of Hartford, ANNA NAGURNEY, University of Massachusetts Amherst User-optimized network systems may exhibit
counterintuitive phenomena such as the Braess Paradox where, when adding an additional link to the network, the cost increases for every user. While traffic
networks are a prime example of networks exhibiting this paradox, it has been observed in telecommunications networks and in physical networks such as
mechanical spring, fluid flow, and nanoscale networks. This work demonstrates that the Braess Paradox occurs in macroscopic electric circuits consisting of
only passive components: resistors and diodes. We identify the electrical quantities that correspond to the network flows and costs and illustrate the mapping
of the cost functions to ideal components. We use the solution of the Kirchoff Law nodal equations to demonstrate that the Braess Paradox will be observed
in the electrical network of ideal components. These nodal equations also predict that the Braess Paradox can be observed in networks implemented using
real components. We construct several macroscopic electric circuits that represent different cost functions and show that the Braess Paradox occurs when the
experimentally measured voltage across the circuit increases as an additional link is added. We conclude by extending this work to cases where the demand is
varied.
4:06PM H15.00009 Influence Maximization in Ising Networks1 , CHRISTOPHER LYNN, DANIEL LEE, Univ of
Pennsylvania In the analysis of social networks, a fundamental problem is influence maximization: Which individuals should be influenced to maximally
impact the collective opinions of an entire population? Traditionally, influence maximization has been studied in the context of contagion models and irreversible
processes. However, by including stochastic noise in the opinion formation process, repeated interactions between individuals give rise to complex macroscopic
patterns that are observed, for example, in the formation of political opinions. Here we map influence maximization in the presence of stochastic noise onto the
Ising model, and the resulting problem has a natural physical interpretation as maximizing the magnetization given a budget of external magnetic field. Using
the susceptibility matrix, we provide a gradient ascent algorithm for calculating optimal external fields in real-world social networks. Remarkably, we find that
the optimal external field solutions undergo a phase transition from intuitively focusing on high-degree individuals at high temperatures to counterintuitively
focusing on low-degree individuals at low temperatures, a feature previously neglected under the viral paradigm.
1 We acknowledge support from the U.S. National Science Foundation, the Air Force Office of Scientific Research, and the Department of Transportation.
4:18PM H15.00010 Developing algorithm for the critical care physician scheduling1 , HYOJUN LEE,
Northwestern Univ, ADAM PAH, Kellogg, School of Business, LUIS AMARAL, Northwestern Univ, NORTHWESTERN MEMORIAL HOSPITAL COLLAB-
ORATION Understanding the social network has enabled us to quantitatively study social phenomena such as behaviors in adoption and propagation of
information. However, most work has been focusing on networks of large heterogeneous communities, and little attention has been paid to how work-relevant
information spreads within networks of small and homogeneous groups of highly trained individuals, such as physicians. Within the professionals, the behavior
patterns and the transmission of information relevant to the job are dependent not only on the social network between the employees but also on the schedules
and teams that work together. In order to systematically investigate the dependence of the spread of ideas and adoption of innovations on a work-environment
network, we sought to construct a model for the interaction network of critical care physicians at Northwestern Memorial Hospital (NMH) based on their work
schedules. We inferred patterns and hidden rules from past work schedules such as turnover rates. Using the characteristics of the work schedules of the
physicians and their turnover rates, we were able to create multi-year synthetic work schedules for a generic intensive care unit. The algorithm for creating shift
schedules can be applied to other schedule dependent networks
1 ARO1
4:42PM H15.00012 Editorial highlighting and highly cited papers , MANOLIS ANTONOYIANNAKIS, (1)
Columbia University (2) American Physical Society Editorial highlightingthe process whereby journal editors select, at the time of publication, a small
subset of papers that are ostensibly of higher quality, importance or interestis by now a widespread practice among major scientific journal publishers.
Depending on the venue, and the extent to which editorial resources are invested in the process, highlighted papers appear as News & Views, Research
Highlights, Perspectives, Editors Choice, IOP Select, Editors Summary, Spotlight on Optics, Editors Picks, Viewpoints, Synopses, Editors Suggestions, etc.
Here, we look at the relation between highlighted papers and highly influential papers, which we define at two levels: having received enough citations to be
among the (i) top few percent of their journal, and (ii) top 1% of all physics papers. Using multiple linear regression and multilevel regression modeling we
examine the parameters associated with highly influential papers. We briefly comment on cause and effect relationships between citedness and highlighting of
papers.
4:54PM H15.00013 Quantifying patterns of research interest evolution , TAO JIA, College of Computer
and Information Science, Southwest University, China, DASHUN WANG, Kellogg School of Management, Northwestern University, BOLESLAW SZYMANSKI,
Department of Computer Science, Rensselaer Polytechnic Institute Changing and shifting research interest is an integral part of a scientific career. Despite
extensive investigations of various factors that influence a scientists choice of research topics, quantitative assessments of mechanisms that give rise to macro-
scopic patterns characterizing research interest evolution of individual scientists remain limited. Here we perform a large-scale analysis of extensive publication
records, finding that research interest change follows a reproducible pattern characterized by an exponential distribution. We identify three fundamental features
responsible for the observed exponential distribution, which arise from a subtle interplay between exploitation and exploration in research interest evolution.
We develop a random walk based model, which adequately reproduces our empirical observations. Our study presents one of the first quantitative analyses of
macroscopic patterns governing research interest change, documenting a high degree of regularity underlying scientific research and individual careers.
5:06PM H15.00014 Active Flows on Trees , ADEN FORROW, Massachusetts Institute of Technology, FRANCIS WOODHOUSE,
University of Cambridge, JOERN DUNKEL, Massachusetts Institute of Technology Coherent, large scale dynamics in many nonequilibrium physical, biological,
or information transport networks are driven by small-scale local energy input. We introduce and explore a generic model for compressible active flows on tree
networks. In contrast to thermally-driven systems, active friction selects discrete states with only a small number of oscillation modes activated at distinct fixed
amplitudes. This state selection interacts with graph topology to produce different localized dynamical time scales in separate regions of large networks. Using
perturbation theory, we systematically predict the stationary states of noisy networks and find good agreement with a Bayesian state estimation based on a
hidden Markov model applied to simulated time series data on binary trees. While the number of stable states per tree scales exponentially with the number
of edges, the mean number of activated modes in each state averages 1/4 the number of edges. More broadly, these results suggest that the macroscopic
response of active networks, from actomyosin force networks in cells to cytoplasmic flows, can be dominated by a significantly reduced number of modes, in
stark contrast to energy equipartition in thermal equilibrium systems.
5:18PM H15.00015 Damage Response in Fluid Flow Networks , TATYANA GAVRILCHENKO, ELENI KATIFORI ,
University of Pennsylvania The networks found in biological fluid flow systems such as leaf venation and animal vasculature are characterized by hierarchically
nested loops. This structure allows the system to be resilient against fluctuations in the flow of fluid and to be robust against damage. We analytically and
computationally investigate how this loopy hierarchy determines the extent of disruption in fluid flow in the vicinity of a damage site. Perturbing the network
with the removal of a single edge results in the differential flow as a function of distance from the perturbation decaying as a power law. The power law exponent
is generally around -2 in 2D, but we find that it varies due to edge effects, initial edge conductivity, and local topology. We expect that these network flow
findings, directly applicable to plant and animal veins, will have analogues in electrical grids, traffic flow and other transport networks.

Session H16 GSOFT DBIO: Physics of Bio-inspired Materials II 275 - Megan Valentine, University of
California, Santa Barbara
2:30PM H16.00001 Probing nonlinear optical coefficients of self-assembled peptide nanotubes1

, SOMA KHANRA, University of Missouri, Columbia, USA, KARTIK GHOSH, Missouri State University, Springfield, USA, FABIO F. FERREIRA, WENDEL
A. ALVES, Universidade Federal do ABC, Sao Paulo, Brazil, FRANCESCO PUNZO, Universit degli Studi di Catania, Catania, Italy, PING YU, SUCHISMITA
GUHA, University of Missouri, Columbia, USA Self-assembled L,L-diphenylalanine (FF) peptide micro/nanotubes represent a class of biomimetic materials
with a non-centrosymmetric crystal structure and strong piezoelectricity. The peptide nanotubes synthesized by liquid phase method yield tube lengths in the
hundreds of micron range, inner diameters in the few hundred nanometer range, and outer diameters in the 5-15 m range. Second harmonic generation (SHG)
polarimetry from individual self-assembled FF nanotubes is used to obtain the nonlinear (NLO) optical coefficients as a function of the tube diameter and
thermal treatment. The ratio of the shear to the longitudinal component (d15 /d33 ) of the NLO coefficient increases with the diameter of the tubes. One of
the transverse components of the nonlinear coefficient is found to be negative, and its magnitude with respect to the longitudinal component increases with the
tube diameter. Thermal treatment of individual FF tubes has a similar effect as increasing the diameter of the tubes in SHG polarimetry. Concurrent Raman
scattering measurements from individual FF tubes show a distinct change in the low frequency 100 cm1 region with the diameter of the tubes, reflecting
subtle effects of water.
1 Missouri-Research Board , NSF , CNPq ,CAPES
2:42PM H16.00002 Non-equilibrium, motor-driven active DNA hydrogels , BYOUNG-JIN JEON, DEBO-
RAH FYGENSON, OMAR SALEH, University of California Santa Barbara We have explored the molecular motor-driven, non-equilibrium mechanics of an
artificial hydrogel system. We have synthesized DNA hydrogels with embedded tracer particles using highly specific, tunable DNA hybridization. The hydrogels
mechanical properties are varied by preparing composite gel systems that contain an appreciable fraction of stiff filaments (DNA origami nanotubes) linked to
flexible DNA strands in the gels. We posit that these stiff filaments help the motor-induced strain propagate further. We employ microrheological techniques
to probe the temporal and spatial strain fields created by contractile forces driven by the activity of a protein motor, FtsK. We discuss our experimental results
on this non-equilibrium network system, seeking to establish fundamental principles of motor-driven active soft matter.
2:54PM H16.00003 Unleashing elastic energy: dynamics of energy release in rubber bands and
impulsive biological systems , MARK ILTON, University of Massachusetts Amherst, SUZANNE COX, The Pennsylvania State University,
THIJS EGELMEERS, University of Massachusetts Amherst, S. N. PATEK, Duke University, ALFRED J. CROSBY, University of Massachusetts Amherst
Impulsive biological systems - which include mantis shrimp, trap-jaw ants, and venus fly traps can reach high speeds by using elastic elements to store and
rapidly release energy. The material behavior and shape changes critical to achieving rapid energy release in these systems are largely unknown due to limitations
of materials testing instruments operating at high speed and large displacement. In this work, we perform fundamental, proof-of-concept measurements on the
tensile retraction of elastomers. Using high speed imaging, the kinematics of retraction are measured for elastomers with varying mechanical properties and
geometry. Based on the kinematics, the rate of energy dissipation in the material is determined as a function of strain and strain-rate, along with a scaling
relation which describes the dependence of maximum velocity on material properties. Understanding this scaling relation along with the material failure limits
of the elastomer allows the prediction of material properties required for optimal performance. We demonstrate this concept experimentally by optimizing for
maximum velocity in our synthetic model system, and achieve retraction velocities that exceed those in biological impulsive systems. This model system provides
a foundation for future work connecting continuum performance to molecular architecture in impulsive systems.
3:06PM H16.00004 Controlling toughness and dynamics of polymer networks via mussel-
inspired dynamical bonds1 , EMMANOUELA FILIPPIDI, University of California Santa Barbara For dry, thermoset, polymer systems
increasing the degree of cross-linking increases the elastic modulus. However, it simultaneously compromises the elongation under tension, usually reducing
the overall total energy dissipated before fracture (toughness). Dynamic reformable bonds and complex network topologies have been used to circumnavigate
this issue with moderate success, mainly in hydrated network systems. Hydration, however, which swells these networks limits how far one could increase the
modulus, while their chemistry prevents improvement of the mechanics upon drying. Employing the mussel byssus-inspired strategy of iron-catechol coordination
bonds, we have synthesized and studied epoxy networks comprising covalently attached catechol moieties capable of forming additional iron-catechol complex
cross-links that still function in dry conditions. In such a fashion, we create a high modulus, high elongation, high toughness material. The iron-catechol
coordination bonds play multiple roles that enhance the mechanical performance of the system: at low strain and fast strain rates, they act like permanent
cross-links with bonding strength similar to covalent bonds, but start disassociating at high elongation. They are also reformable, enabling material self-healing
in a matter of minutes in the absence of load. Finally, the dissociative crosslink cleavage alters the local chain topology, creating length scales that unfold upon
elongation. The elegance of this system lies on its general versatility. Both the polymer and metal ion can be used as control parameters to study the interplay
of covalent and dynamical bonds as well as explore the limits of the design of elastomers with enhanced toughness.
1 MRSEC of NSF award no. DMR-1121053
3:42PM H16.00005 Organic-inorganic Interface in Nacre: Learning Lessons from Nature1 , NIMA
RAHBAR, SINA ASKARINEJAD, Worcester Polytechnic Institute Problem-solving strategies of naturally growing composites such as nacre give us a fantastic
vision to design and fabricate tough, stiff while strong composites. To provide the outstanding mechanical functions, nature has evolved complex and effective
functionally graded interfaces. Particularly in nacre, organic-inorganic interface in which the proteins behave stiffer and stronger in proximity of calcium carbonate
minerals provide an impressive role in structural integrity and mechanical deformation of the natural composite. The well-known shear-lag theory was employed
on a simplified two-dimensional unit-cell of the multilayered composite considering the interface properties. The closed-form solutions for the displacements in
the elastic components as a function of constituent properties can be used to calculate the effective mechanical properties of composite such as elastic modulus,
strength and work-to-failure. The results solve the important mysteries about nacre and emphasize on the role of organic-inorganic interface properties and
mineral bridges. Our results show that the properties of proteins in proximity of mineral bridges are also significant. More studies need to be performed on the
strategies to enhance the interface properties in manmade composites.
1 NSF Career Award no. 1281264
3:54PM H16.00006 Mechanical nonlinearity in the soft layers of Nacre , YUKO AOYANAGI, KO OKUMURA,
Ochanomizu University A number of biocomposites have remarkable hierarchical structures and extraordinary toughness and as such nacre is the most studied
biomaterials. Such tough biomaterials always combine soft and hard ingredients and the mechanical responses of the soft elements are quite often nonlinear,
while such nonlinearities may originate from some mechanical advantages. In nacre hard sheets are glued by thin soft sheets on submicron scale to form a
layered structure. Recently, detailed nonlinear mechanical behaviors of the soft element of nacre have been revealed experimentally. A simple linear model of
nacre both in analytical and numerical studies already showed reduction of the stress concentration by existence of soft layers. In this study, in order to explore
the importance of the nonlinearity in the soft layers of nacre, we consider a simple nonlinear layered model of nacre. By taking into account the nonlinearity
in simulation and scaling models of nacre, we showed that the nonlinearity is essential to reduce stress concentration around crack tips and thus to enhance
the strength. Surprisingly, we found that the nonlinearity is optimized both for the strength with avoiding difficulties of the biofabrication of highly nonlinear
materials.
4:06PM H16.00007 Resilience Despite Damage: Structure and Mechanics of Multicycle Load-
ing in the Mussel Plaque1 , MENAKA WILHELM, EMMANOUELA FILIPPIDI, J. HERBERT WAITE, MEGAN VALENTINE, Univ of California
- Santa Barbara The proteinaceous byssal plaque-thread structures created by marine mussels exhibit extraordinary load-bearing capability. Knoweldge of
nanoscopic protein interactions that support interfacial adhesion in the plaque has improved in recent years, but supramolecular mechanisms of energy dissipation
that confer toughness are less understood. We have used multicycle loading in the plaque-thread structure, complemented with scanning electron microscopy
of strained plaques, to probe force response and strain-induced structural changes. We find that multicycle loading decreases small-strain stiffness, but does not
compromise the critical strength or maximum extension, as compared to plaques that are monotonically loaded to failure. The strain-dependent plastic damage
does not appear to be reversible or repairable on hours-long timescales, but this work suggests that a redundancy of load-bearing mechanisms contributes to
plaque toughness in repeated loadings. Improved understanding of energy dissipation on lengthscales ranging from microns to millimeters provides new insight
into the mussel system, and offers potential strategies for the design of soft, tough and resilient synthetic structures.
1 This work was supported by the MRSEC Program of the National Science Foundation under Award No. DMR 1121053.
4:18PM H16.00008 A tissue-inspired amorphous photonic metamaterial , DAPENG BI, Northeastern Uni-
versity Inspired by how cells pack in dense biological tissues, we design an amorphous material which possesses a complete photonic band gap. A physical
parameter based by how cells adhere with one another and regulate their shapes can continuously tune the photonic band gap size as well as the bulk mechanical
properties of the material. The material can be tuned through a solid-fluid phase transition characterized by a vanishing shear modulus. Remarkably, the
photonic band gap persists in the fluid phase, giving rise to a photonic fluid that is robust to flow and rearrangements. Experimentally this design should lead
to the engineering of self-assembled non-rigid photonic structures with photonic band gaps that can be controlled in real time.
4:30PM H16.00009 Infrared and Raman Study of the Recluse Spider Silk1 , S. L. WANG, Department of
Physics, College of William and Mary, QIJUE WANG, Department of Applied Science, College of William and Mary, ZHEN XING, Department of Physics,
College of William & Mary, H. C. SCHNIEPP, Department of Applied Science, College of William and Mary, M. M. QAZILBASH, Department of Physics,
College of William & Mary Spider silk exhibits remarkable mechanical properties, such as high tensile strength and toughness. We want to gain insight into
the composition and structure of spider silk to discover the origin of these properties. We are especially interested in the organization of the crystalline beta
sheets that are expected to contribute to the high strength of the silk from the recluse spider, Loxosceles laeta. The recluse spider produces a silk that has a
unique geometry amongst arachnids. We measure the silks optical properties, particularly the infrared-active and Raman-active vibrations. Broadband infrared
transmission spectra were collected in the spectral range between 600 cm1 and 4000 cm1 , with light polarized parallel and perpendicular to the long axis of
the silk. Raman micro-spectroscopy was performed in the spectral range 500 cm1 and 4000 cm1 with a 514 nm laser. The infrared and Raman vibrational
modes are fit with Lorentzian and pseudo-Voigt functions. The vibrational modes are assigned to specific structures and electronic bonds in the silk.
1 This work was supported by NASA/ Virginia Space Grant Consortium.
4:42PM H16.00010 Stress in the Mikado Model1 , MATHIJS VERMEULEN, ANWESHA BOSE, CORNELIS STORM ,
WOUTER G. ELLENBROEK, Eindhoven Univ of Tech, THEORY OF POLYMERS AND SOFT MATTER TEAM The Mikado model is an often employed
method to generate computer model architectures for fibrous networks. While it was originally devised for semiflexible polymers, it is regularly studied in the
flexible limit (zero bending stiffness). In this limit, the Mikado method gives a floppy network in which every node has 4 or fewer springs connecting it to the
rest of the network. While this guarantees that these networks should have many floppy modes, this in itself does not guarantee anything about their mechanics,
as there could additionally be states of self-stress that would have a significant effect on the mechanical properties. In this talk, we first show that periodic
Mikado networks, upon creation, do not have any states of self-stress (so that counting degrees of freedom following Maxwells simple argument gives the correct
answer). However, the swelling (or shearing) of these networks gives rise to special geometric features in the network that can induce the states of self-stress.
1 FOM
4:54PM H16.00011 Designing active microcapsules to capture nanoparticles dispersed in fluid1

, ALEXANDER ALEXEEV, SVETOSLAV NIKOLOV, ALBERTO FERNANDEZ-NIEVES, Georgia Institute of Technology Tactfully utilizing the large volume
change associated with the volume-phase transition of hydrogels enables design on new microscopic system and devices with biomimetic functions. We use
mesoscale computational modeling to design an active microcapsule capable of selectively capturing nanoparticles which are dispersed throughout the solvent.
The microcapsule is comprised of a rigid spherical shell with six perforated holes and a stimuli-sensitive gel, which is placed inside the spherical shell. Upon
application of an external stimulus the gel swells, expanding through the perforated holes in the shell and making contact with the nearby solvent and nanoparticle
mixture. When the external stimulus is removed the gel collapses and returns into the microcapsule interior, bringing in nanoparticles, from the outside, in the
process. Functionalizing the microcapsule with a polymer brush prevents nanoparticles from randomly diffusing into the microcapsule which gives us the ability
to precisely control the nanoparticle concentration within the microcapsule interior.
1 Financial support provided by NSF CAREER AWARD (DMR-1255288) and NSF Graduate Research Fellowship, Grant No. DGE-1650044
5:06PM H16.00012 Ni-DNA-based nanowires and nanodevices1 , CHIA-CHING CHANG, CHIUN-JYE YUAN,
Dept. Biological Science & Technology, National Chiao Tung University, WEN-BIN JIAN, YU-CHANG CHEN, Dept. Electrophysics, National Chiao Tung
University, MASSIMILIANO DI VENTRA, Dept. Physics, University of California, San Diego DNA is a highly versatile biopolymer that has been a recent
focus in the field of nanomachines and nanoelectronics. DNA exhibits high stability, adjustable conductance, self-organizing capability, programmability and
vast information storage. It is an ideal material in the applications of nanodevices, nanoelectronics, and molecular computing. Low conductance of native DNA
renders applications difficult. However, doping with nickel ions tunes the DNA into a conducting polymer. Further studies showed that nickel ions containing
DNA (Ni-DNA) nanowires exhibit characteristics of memristor and memcapacitor making them a potential mass information storage system. In summary,
Ni-DNA has promising applications in a variety of fields, including nanoelectronics, biosensors and memcomputing.
1 Thisstudy was supported in part by the Ministry of Science and Technology (MOST), Taiwan (ROC) MOST 103-2112-M-009-011 -MY3, and MOST
105-2627-M-009-006.
5:18PM H16.00013 Engineering hydrogel viscoelastic mechanics with bio-inspired supramolec-

ular metal-coordinate dynamics. , NIELS HOLTEN-ANDERSEN, Massachusetts Inst of Tech-MIT Growing evidence supports a critical
role of metal-coordinate transient crosslinking in soft biological complex material properties. Given their exploitation in desirable material applications in nature,
bio-inspired metal-coordinate transient crosslinking provides unique possibilities to further our understanding of how to engineer synthetic polymer materials
with advanced properties. Using simple bio-inspired metal-binding polymers, new fundamental insights on how hydrogel mechanics can be strongly coupled
to supramolecular crosslink dynamics are emerging. Early lessons from such studies of metal-coordinate supramolecular chemo-mechanical couplings will be
presented.

Session H17 GSOFT: Out of Equilibrium Colloids and Gels 276 - Jennifer Schwarz, Syracuse University
2:30PM H17.00001 Unstable colloidal rollers: a new kind of fingering instability , MICHELLE
DRISCOLL, BLAISE DELMOTTE, MENA YOUSSEF, STEFANO SACANNA, ALEKSANDAR DONEV, PAUL CHAIKIN, New York Univ NYU When
colloidal particles are rotated adjacent to nearby floor, strong advective flows are generated around them, even quite far away. When a group of these
microrollers is driven, the strong hydrodynamic coupling between particles leads to formation of new structures: an initially uniform front of microrollers evolves
first into a shock-like structure, which then quickly becomes unstable, emitting fingers of a well-defined wavelength. Our experiments and simulations confirm
that this instability is quite different than typical fingering instabilities, where size scale selection is a consequence of competing stresses. Here, this instability
arises only due to hydrodynamic interactions, and it is controlled by a single geometric parameter, the particle-floor height. Our measurements of the growth
rate in both experiments and simulations agree with results from our continuum model. This instability is a direct consequence of the inward flows created by
the interactions between the particles and the nearby solid surface.
2:42PM H17.00002 The surprising strength of hydrodynamic attraction , BLAISE DELMOTTE, Courant
Institute, NYU, MICHELLE DRISCOLL, NYU Physics, ALEKSANDAR DONEV, Courant Institute, NYU, PAUL CHAIKIN, NYU Physics Self-assembly in
colloidal systems often requires finely tuning the interactions between particles. When colloids are active, or moving due to an external drive, the assembly is
even harder to achieve. In this talk, we will focus on an experimental system made of colloids rotating parallel to a floor. We will show how hydrodynamic
interactions alone can generate compact motile structures. These structures are persistent, robust to thermal diffusion and are an attractor of the system.
Combining experiments, large scale simulations and theory, we will explain the origin of such hydrodynamic attraction and how it could be used for practical
applications.
2:54PM H17.00003 Effect of nanoparticle surfactants on the Plateau-Rayleigh instability. ,

ANJU TOOR, Univ of California - Berkeley, THOMAS RUSSELL, University of Massachusetts Amherst, Lawrence Berkeley National Lab, BRETT HELMS,
Lawrence Berkeley National Lab Nanoparticle (NP) surfactant systems consists of nanoparticles dispersed in one liquid, and polymers with a complementary
functionality dispersed in another immiscible fluid. Particles and polymers interact at a liquid-liquid interface to form NP surfactants. These surfactants could
enable the generation of structured fluids using microfluidic methods based on Plateau and Rayleigh instabilities. We have investigated the interfacial tension
of an aqueous dispersion of carboxylated Silica nanoparticles suspended in a toluene solution of amine-terminated Polydimethylsiloxane. The interfacial tension
undergoes significant reduction due to the formation of NP surfactants. The effect of NP surfactants on the breakup of a laminar water jet in oil phase is
investigated. As the aqueous suspension of nanoparticles is drawn from an orifice into a solution of amine-terminated polymer, NP surfactants will form at the
oil-water interface. Experiments with water-oil systems with and without NP surfactants have been performed, varying fluid flow rate, jet diameter, and NP
surfactant concentration. NP surfactants were found to significantly affect the breakup of laminar liquid jets resulting in longer jet breakup lengths and dripping
to jetting phase transitions.
3:06PM H17.00004 Structural Transitions and Hysteresis in Clump and Stripe-forming Col-
loids Under Dynamic Compression , DANIELLE MCDERMOTT, Wabash College, CYNTHIA J. OLSON REICHHARDT, CHARLES
REICHHARDT, Los Alamos National Laboratory Using numerical simulations, we study the dynamical evolution of particles interacting via competing
long-range repulsion and short-range attraction in 2D. The particles are compressed using a time-dependent quasi-one dimensional trough potential that controls
the local density, causing a series of structural phase transitions from a low density clump lattice to stripes, voids, and a high density uniform state. The
compression proceeds via slow elastic motion that is interrupted with avalanche-like bursts of activity as the system collapses via plastic rearrangements. The
plastic events vary in magnitude from small rearrangements of particles, including the formation of quadrupole-like defects, to large-scale vorticity and structural
phase transitions. In the dense uniform phase, the system compresses through row reduction transitions mediated by a disorder-order process. We characterize
the rearrangement events by measuring changes in the energy, the fraction of sixfold coordinated particles, the local density, and the velocity distribution. At high
confinements, we find power law scaling of the velocity distribution during row reduction transitions. We observe hysteresis under a reversal of the compression
when relatively few plastic rearrangements occur.
3:18PM H17.00005 Probing active turbulence by self-assembled spinners1 , GASPER KOKOT, IGOR
ARONSON, ALEX SNEZHKO, Materials Science Division, Argonne National Laboratory Active magnetic colloidal systems are driven locally by a global
energizing field. They exhibit not only a wealth of directed collective behavior, but also regimes where the collective motion is on average non-directional,
which gives rise to an active (self-driven) diffusion. We exploit a system of Ni microparticles suspended at the water-air interface and subject to a uniaxial
oscillating magnetic field applied along the interface. The self-assembled spinners, emerging as a result of spontaneous symmetry breaking of self-assembled
chains rotations, generate a local flow vorticity leading to strong quasi-two dimensional flows in the container. Experiments reveal the dependence of the
diffusion constant on the frequency of the driving magnetic field, active particle density and tracer size, the last being, intriguingly, non-monotonic. Erratic
motion of spinners in the container results in highly disordered and non-periodic flow velocity field which we show to be of a turbulent-like nature despite the
low Reynolds number (Re 30) associated with the spinners.
1 The research was supported by the U.S. DOE, Office of Basic Energy Sciences, Division of Materials Science and Engineering.
3:30PM H17.00006 Bubbles are responsive materials interesting for nonequilibrium physics
, DARIA ANDREEVA, STEVE GRANICK, Center for soft and living matter, Institute for basic science Understanding of nature and conditions of non-
equilibrium transformations of bubbles, droplets, polysomes and vesicles in a gradient filed is a breath-taking question that dissipative systems raise. We ask:
how to establish a dynamic control of useful characteristics, for example dynamic control of morphology and composition modulation in soft matter. A possible
answer is to develop a new generation of dynamic impactors that can trigger spatiotemporal oscillations of structures and functions. We aim to apply acoustic
filed for development of temperature and pressure oscillations at a microscale area. We demonstrate amazing dynamic behavior of gas-filled bubbles in pressure
gradient field using a unique technique combining optical imaging, high intensity ultrasound and high speed camera. We find that pressure oscillations trigger
continuous phase transformations that are considered to be impossible in physical systems.
3:42PM H17.00007 Homogenizing a viscous suspension without fine tuning , JIKAI WANG, JENNIFER
SCHWARZ, JOSEPH PAULSEN, Syracuse Univ Particle suspensions, present in many natural and industrial settings, typically contain aggregates and other
microstructures. The breaking up of such inhomogeneities can ease processing demands. Recent work has shown that applying uniform periodic shear near a
critical transition can lead to an extremely homogeneous spatial distribution of particles. However, this strategy requires fine-tuning of the strain amplitude.
Here we explore a model of sedimenting particles under periodic shear. Previous work [1] found that for particles that sink slower than a finite threshold speed,
the system is automatically driven towards a critical state. Our simulations and scaling arguments reveal a different phase boundary this behavior. Within the
slow-sedimentation regime, we show that the critical state is robust at homogenizing the suspension. [1] Corte et al., Phys. Rev. Lett. 103, 248301 (2009).
3:54PM H17.00008 Lattice-Boltzmann-based simulations of diffusiophoresis of colloids and

cells , JENNIFER KREFT PEARCE, JOSHUA CASTIGLIEGO, Department of Physics, Roger Williams University Increasing environmental degradation
due to plastic pollutants requires innovative solutions that facilitate the extraction of pollutants without harming local biota. We present results from a lattice-
Boltzmann-base Brownian Dynamics simulation on diffusiophoresis and the separation of particles within the system. A gradient in viscosity that simulates a
concentration gradient in a dissolved polymer allows us to separate various types of particles based on their deformability. As seen in previous experiments,
simulated particles that have a higher deformability react differently to the polymer matrix than those with a lower deformability. Therefore, the particles can
be separated from each other. The system described above was simulated with various concentration gradients as well as various Soret coefficients in order to
optimize the separation of the particles. This simulation, in particular, was intended to model an oceanic system where the particles of interest were motile and
nonmotile plankton and microplastics. The separation of plankton from the microplastics was achieved.
4:06PM H17.00009 Mapping the viscoelastic response of hydrogels at the nanometer scale. ,
DAVID HAVILAND, PER-ANDERS THOREN, RICCARDO BORGANI, DANIEL FORCHHEIMER, DANIEL PLATZ, ILLIA DOBRYDEN, PER CLAESSON,
Royal Institute of Technology (KTH) We demonstrate a powerful new method for high-resolution mapping of the viscoelastic response of soft material
surfaces at the nanometer scale. Dynamic Atomic Force Microscopy is performed with a special multi-frequency lockin amplifier that captures very high order
intermodulation distortion of the cantilever motion, resulting from the nonlinear tip-surface interaction. Frequency domain analysis of this distortion reveals
the conservative and dissipative forces between the tip and the surface, giving detailed information about the nonlinear interaction. We describe a new type of
interaction model that treats the motion of the tip and surface as a dynamic two-body problem [1]. The model works extremely well with a wide variety of soft
materials. Comparing simulations of this model to experimental data, we extract the viscous and elastic force coefficients on the surface of hydrogels, revealing
heterogeneity at the nanometer scale. [1] D. B. Haviland et al. Soft Matter, DOI: 10.1039/c5sm02154e
4:18PM H17.00010 Shear-Induced Heterogeneity in Associating Polymer Gels , AHMAD OMAR, ZHEN-
GANG WANG, California Institute of Technology We study associating polymer gels under steady shear using Brownian dynamics simulation to explore the
interplay between the network structure, dynamics and rheology. For a wide range of flow rates, we observe the formation of shear bands with a pronounced
difference in shear rate, concentration and structure. This shear-concentration coupling is shown to result from a striking increase in the polymer pressure in the
gradient direction along with the inherently large compressibility of the gels. We find that shear has only a modest influence on the degree of association, but
induces marked spatial heterogeneity in the network connectivity. We attribute the increase in the polymer pressure (and polymer mobility) to this structural
reorganization.
4:30PM H17.00011 Shear-induced rejuvenation and overaging of laponite clay suspensions ,

MICHAEL ROGERS, University of Ottawa, KUI CHEN, ROBERT LEHENY, Johns Hopkins University, JAMES HARDEN, University of Ottawa Disordered
soft solids have elaborate shear-induced mechanical properties that are connected to their complex hierarchical structure from nano- to micrometer scales.
The nonequilibrium nature of many disordered soft solids makes identifying and understanding these connections difficult: their properties depend not only on
thermodynamic conditions, but also on their history. For example, laponite suspensions are well-known to exhibit characteristic mechanical aging. Above a
critical concentration, they evolve into gel phases with relaxation times that grow with age. We have studied aging in laponite suspensions using X-ray Photon
Correlation Spectroscopy (XPCS). This technique involves auto-correlating characteristic speckle patterns from coherent x-ray scattering to uncover collective
particle dynamics. Laponite suspensions were aged between parallel plates of a shear cell that allowed for in-situ XPCS measurements. This enabled occasional
disruption of the aging process by the application of controlled shear. Our results show that aging can be transiently reversed (the gel is rejuvenated) by
applying oscillatory or step shear. Moreover, we have also identified a small regime of low amplitude oscillatory shear that causes overaging, where shear
enhances the aging process.
4:42PM H17.00012 Simulating large, anisotropic density fluctuations in colloidal gels under
shear , JAMES SWAN, ZSIGMOND VARGA, Massachusetts Inst of Tech-MIT The steady shear of weak colloidal gels results in vorticity aligned density
fluctuations. These have been measured in neutron scattering and flow dichroism experiments and observed with microscopy coupled to rheometer tools of
varying geometry. The origins of this instability remain a mystery, and discrete element simulations of colloidal gels have to date, failed to reproduce the
phenomena. We use new Brownian Dynamics simulations to show that this instability is fluid mechanical in origin, and results from long-ranged hydrodynamic
interactions among particles in the gel. Squeeze flows between vorticity aligned flocs prevent mutual collisions and realignment, thus promoting stability of large-
scale anisotropic density fluctuations. The nonlinear rheology in sheared colloidal gels and measures of their structural anisotropy determined from simulations
agree well with a wide variety of experiments. Finally, we demonstrate collapse of this data across different shear rates, strengths of interaction, and volume
fractions using a single force scale, the most probable rupture force for the inter-colloid bonds.
4:54PM H17.00013 Dissipation, diffusion and phase separation of driven disks1 , CLARA DEL JUNCO,
SURIYANARAYANAN VAIKUNTANATHAN, Univ of Chicago Active matter systems have been used to elucidate many aspects of non-equilibrium self-
assembly. However, the tradeoffs between energy consumption and organization in these systems are still not well-understood. I will present simulations of a
minimal but non-trivial model of a driven non-equilibrium liquid that enables us to explore this question. Phase separation has been broadly observed in active
and driven systems. Likewise, this system exhibits rich phase behavior - specifically, a transition from a mixed steady state to a time-periodic, separated state
and back to a mixed state as the activity is increased. Surprisingly, the phase behavior of this system is explained by a quantitative connection between the
work done on the system by the non-equilibrium forces, and the renormalized diffusion constant of the liquid. I will show how we can use a set of analytical
models to argue that the relation between energy dissipation and diffusion can be generalized to other settings, and demonstrate that it holds for a second
non-equilibrium liquid with qualitatively different activity. These results lay the groundwork for exploring tradeoffs between dissipation and organization in
many-body non-equilibrium systems.
1 The authors were funded by NSF DMR-MRSEC 1420709.
5:06PM H17.00014 Kepler orbits in the Stokesian sedimentation of discs1 , RAHUL CHAJWA, NARAYANAN
MENON, SRIRAM RAMASWAMY, TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Osman Sagar Road, Narsingi, Hyderabad 500 075
We study experimentally the settling dynamics of a pair of falling discs in a viscous fluid (Re 104 ), in a quasi-two-dimensional geometry with the vector
normal to the discs, and the trajectory of the centres of the discs, lying in a plane. For initial conditions that are symmetric about the settling direction, we
find periodic or scattering orbits of the settling pair [S. Jung et al., PRE 74, 035302 (2006)], and account for these in a purely far-field analysis [S. Kim, Int J
Multiphase Flow 11, 699 (1985)]. In particular, we show that the problem of a symmetrically settling pair of spheroids can be mapped to the Kepler two-body
problem. The solution to this problem gives a sharp transition between bound and scattering trajectories which is consistent with experimental observations.
For initial conditions where the motions of the particles are not symmetric about the settling direction, we obtain yet another separatrix between full rotations
and periodic oscillations which we study within an effective Hamiltonian description of this inertialess and entirely dissipative dynamical system.
Present addresses RC: ICTS-TIFR, Hessarghatta, Bengaluru 560 089; NM: Physics Department, UMass Amherst MA 01003; SR: Dept of Physics, IISc,
Bengaluru 560 012
1 SR was supported in part by a J C Bose Fellowship of the SERB, India.

Session H18 GSOFT DPOLY GSNP FIAP: Function from Geometry: 3D Printing to Pro-
grammable Matter I 277 - Pierre-Thomas Brun, MIT
2:30PM H18.00001 Making Faces: Thin Nematic Elastomer Sheets in Theory and in Practice
, HILLEL AHARONI, Univ of Pennsylvania Thin nematic elastomer sheets attain 3D configurations that depend on the nematic director field upon heating.
Recent experiments from various groups demonstrate excellent control over the director fields embedded into such sheets, thus opening a door for achieving
accurate and versatile designs of shape-shifting surfaces.
In this talk we describe the intrinsic geometry of such sheets at different temperatures, depending on their preprogrammed nematic director field. We focus
on investigating the inverse problem constructing a director field that would induce a specified geometry. We provide analytical solutions for certain classes
of desired geometries, and show how arbitrary geometries can be designed using approximate numerical methods. We show how further control over resultant
shapes can be achieved by inscribing gradients in the director field across the sheets thickness, thus prescribing nontrivial local curvatures.
Finally, we combine these methods to create designs that are micropatterned onto a mold using photolithography, and then embedded via the mold into thin
nematic elastomer sheets polymerized within it. Using this method we show success in experimentally producing flat sheets that, upon activation, take an
arbitrary desired shape.
3:06PM H18.00002 Molecular dynamics of reversible self-healing materials , IAN MADDEN, ERIK LUI-
JTEN, Northwestern University Hydrolyzable polymers have numerous industrial applications as degradable materials. Recent experimental work by Cheng and
co-workers (Nat. Comm. 5, 3218 (2014)) has introduced the concept of hindered urea bond (HUB) chemistry to design self-healing systems. Important control
parameters are the steric hindrance of the HUB structures, which is used to tune the hydrolytic degradation kinetics, and their density. We employ molecular
dynamics simulations of polymeric interfaces to systematically explore the role of these properties in a coarse-grained model, and make direct comparison to
experimental data. Our model provides direct insight into the self-healing process, permitting optimization of the control parameters.
3:18PM H18.00003 The resolution limits of voxelated liquid crystal networks and elastomers ,
BENJAMIN KOWALSKI, TIMOTHY WHITE, Materials and Manufacturing Directorate, Air Force Research Lab, Wright-Patterson AFB Arbitrary director
patterning within liquid crystal network films has assimilated functional materials responses in a monolith. Examples include complex 3D shape deformations
and nonlinear mechanical responses. Fast, cheap, and rapidly reconfigurable patterning techniques are needed to fully realize the opportunity space. Here we
demonstrate one-shot photopatterning at display resolution, using an off-the-shelf twisted-nematic spatial light modulator and simple projection optics. At high
resolution, the inscribed director profile is dominated by elastic-mediated orientational relaxation, imposing a fundamental limit on achievable voxel size. A
simple model for this effect is experimentally validated, and implications for device design are discussed.
3:30PM H18.00004 Additive lattice kirigami1 , TOEN CASTLE, Dept of Physics, UPenn, DANIEL M. SUSSMAN, Dept of
Physics, Syracuse University, MIKE TANIS, RANDALL D. KAMIEN, Dept of Physics, UPenn Kirigami uses bending, folding, cutting, and pasting to create
complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying
2D lattice in the form of points of nonzero Gaussian curvature. I will present a general set of techniques which unify a wide variety of cut-and-paste actions
under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. Creating complex structures may
require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts,
providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes.
1 Supportfrom NSF ODISSEI Grant EFRI 13-31583, the Kleinman Center for Energy Policy, the American Philosophical Society, and the Simons
Foundation.
3:42PM H18.00005 Surface Design Based on Discrete Conformal Transformations , CARLOS DUQUE,
CHRISTIAN SANTANGELO, University of Massachusetts Amherst, ETIENNE VOUGA, University of Texas at Austin Conformal transformations are angle-
preserving maps from one domain to another. Although angles are preserved, the lengths between arbitrary points are not generally conserved. As a consequence
there is always a given amount of distortion associated to any conformal map. Different uses of such transformations can be found in various fields, but have
been used by us to program non-uniformly swellable gel sheets to buckle into prescribed three dimensional shapes. In this work we apply circle packings as a
kind of discrete conformal map in order to find conformal maps from the sphere to the plane that can be used as nearly uniform swelling patterns to program
non-Euclidean sheets to buckle into spheres. We explore the possibility of tuning the area distortion to fit the experimental range of minimum and maximum
swelling by modifying the boundary of the planar domain through the introduction of different cutting schemes.
3:54PM H18.00006 Localizing linear and nonlinear elastic responses in liquid crystal elastomers
, ANESIA D. AUGUSTE, Air Force Rsch Lab - WPAFB, BENJAMIN A. KOWALSKI, Azimuth Corporation, TIMOTHY J. WHITE, Air Force Rsch Lab -
WPAFB Liquid crystal elastomers (LCE) contain rod-like rigid units (mesogens) which exhibit and maintain orientational or positional order. Under a
stimulus, LCEs exhibit dramatic shape and/or optical changes that can be utilized in aerospace applications, optics, or medicine. Here, we prepared patterned
elastomers with distinct local elastic properties by controlling the alignment of the mesogens through ink-jet printing. The mechanical response of LCEs is
sensitive to the direction of the applied force with respect to director which is the preferred orientation direction of the mesogens. The material exhibits soft
elasticity when the mesogens realign to the stretching direction leading to deformation occuring at nearly constant stress. The orientation of the mesogens in
homeotropically aligned LCEs, where the mesogens are aligned normal to the substrate, enables and allows for omnidirectional soft elasticity in which the LCE
exhibits nonlinear elasticity in any and all deformation directions compare to the anisotropic behavior of a planar aligned LCE. The ability to control the local
elastic response allows us to create designer functional monoliths with various Poissons ratios which may find use in flexible hybrid devices.
4:06PM H18.00007 Large deflections of a hydrogel rod caused by internal phase separation ,
MICHAEL S. DIMITRIYEV, PAUL M. GOLDBART, Georgia Institute of Technology, YA-WEN CHANG, Texas Tech University, ANTON SOUSLOV, Universiteit
Leiden, ALBERTO FERNANDEZ-NIEVES, Georgia Institute of Technology Hydrogels are soft materials that consist of a cross-linked polymer matrix capable
of undergoing large volume changes via absorption of a solvent. As with binary mixtures, hydrogels can undergo a macroscopic phase separation transition to
create a more swollen region and a less swollen one. We address this transition in the case of an initially swollen hydrogel, in a slender-rod geometry, possibly
curved, which is heated to a temperature at which one would expect deswelling of the entire sample. However, the rapidity of the rise in temperature inhibits
the system from expelling solvent through the rods surface, so that re-equilibration takes place at fixed solvent volume. Owing to this constraint and the
systems elasticity, the solvent-poor region fails to fully deswell, and the hydrogel partitions into an incompletely deswollen region and an excessively swollen
one, determined by stress balance and a lever rule. Because the polymer network remains contiguous the rod undergoes a macroscopic shape change. When
the partitioning is constant along the rod, the interface-orientation is a Goldstone mode that couples to the rods bending and twisting degrees of freedom and
as a result, a large deflection of the rod occurs.
4:18PM H18.00008 Shape Changing Thin Films Powered by DNA Strand Exchange1 , TAE SOUP
SHIM, ZAKI ESTEPHAN, ZHAOXIA QIAN, DAVID CHENOWETH, DAEYEON LEE, Univ of Pennsylvania, SO-JUNG PARK, Ewha Womans University, JOHN
CROCKER, Univ of Pennsylvania Active materials that respond to physical and chemical stimuli can be used to build dynamic thin-film micromachines
that lie at the interface between biological systems and engineered devices. In principle, the specific hybridization of DNA can be used to form a library of
independent, chemically driven actuators for use in such microrobotic applications and could lead to device capabilities that are not possible with polymer- or
metal-layer-based approaches. Here, we report shape changing films that are powered by DNA strand exchange reactions with two different domains that can
respond to distinct chemical signals. The films are formed from DNA-grafted gold nanoparticles using a layer-by-layer deposition process. Films consisting
of an active and a passive layer show rapid, reversible curling in response to stimulus DNA strands added to solution. Films consisting of two independently
addressable active layers display a complex suite of repeatable transformations, involving eight mechanochemical states and incorporating self-righting behavior.
1 DMR11-20901, NRF-2015R1A2A2A01003528, NRF-2016R1C1B2016089
4:30PM H18.00009 Baromorphs , EMMANUEL SIEFERT, JOS BICO, ETIENNE REYSSAT, BENOIT ROMAN, PMMH
(CNRS/ESPCI/Paris Diderot/UPMC) A pneumatic network of millimetric channels is embedded into elastomer plates. Upon inflation or suction, we
observe that initially planar sheets destabilize into 3D shapes with non-zero Gaussian curvature. The difference in air pressure between the inside and outside of
the channels induces anisotropic strains which leads to variations in the metric of the plate and triggers buckling. We use the coupling of pressure driven pneumatic
networks with mechanical instabilities of plates to design structures with programmed 3D shapes. The actuation of these sheets is reversible and shape changes
occur in typically one second. We present the results of combined experimental and minimal models on these pressure-actuated structures/objects/devices.
4:42PM H18.00010 Growth and Pattern Formation in Thin Elastic Shells , SALEM AL MOSLEH, CHRIS-
TIAN SANTANGELO, University of Massachusetts, Amherst, GEOMETRY OF SOFT MATTER TEAM Heterogeneous growth plays an important role in
shape and pattern formation in thin elastic shells, for example blooming lilies, rippling leaves, swelling polymer films and rod-like E. coli. In many of these
examples the local growth could be coupled to the local geometry which poses interesting questions regarding stability and regulation. We model the growth
process as a quasi-static time evolution of the metric, with fast elastic relaxation of the shape. A growth law is given by a coupling between the shape of the
shell and the time derivative of the metric. We characterize the possible growth laws consistent with shell symmetries and study the stable shapes emerging
from various growth laws. Finally we discuss possible applications to biological and experimental systems.
4:54PM H18.00011 Rational design of reconfigurable prismatic architected materials. , KATIA

BERTOLDI, Harvard university, JOHANNES OVERVELDE, AMOLF, CHUCK HOBERMAN, JAMES WEAVER, Harvard university Advances in fabrication
technologies are enabling the production of architected materials with unprecedented properties. While most of these materials are characterized by a fixed
geometry,an intriguing avenue is to incorporate internal mechanisms capable of recon guring their spatial architecture, therefore enabling tunable functionality.
Inspired by the structural diversity and foldability of the prismatic geometries that can be constructed using the snapology origami-technique, here we introduce
a robust design strategy based on space-filling polyhedra to create 3D reconfigurable materials comprising a periodic assembly of rigid plates and elastic hinges.
Guided by numerical analysis and physical prototypes, we systematically explore the mobility of the designed structures and identify a wide range of qualitatively
di erent deformations and internal rearrangements. Given that the underlying principles are scale-independent, our strategy can be applied to design the next
generation of reconfigurable structures and materials, ranging from transformable meter-scale architectures to nanoscale tunable photonic systems..
5:06PM H18.00012 Exploring the limits of multifunctionality in adaptable networks: compar-

ing flow networks to mechanical metamaterials , JASON W. ROCKS, HENRIK RONELLENFITSCH, ELENI KATIFORI, ANDREA
J. LIU, Department of Physics and Astronomy, University of Pennsylvania, Philadelphia, PA, USA, SIDNEY R. NAGEL, Department of Physics, University of
Chicago, Chicago, IL, USA Previous work shows that spring networks are both adaptable and robust - via selective bond pruning, specific functions can be
programmed precisely, efficiently and robustly [Rocks et. al., 2016, arXiv:1607.08562]. These functions include localized but long-range-correlated deformations
reminiscent of allostery in proteins. Analogous functionality can be introduced into flow networks by controlling the current through a bond in response to a
current applied elsewhere in the network. Here we explore the limits of multifunctionality. How many separate independent functions can be simultaneously
tuned successfully into a network and how many different targets can be controlled by a single source? These questions can be classified as constraint-satisfaction
problems that we study in both mechanical and flow networks.
5:18PM H18.00013 Experiments on Hyperuniformity induced by Random Organization , SAM

WILKEN, RODRIGO GUERRA, DAVID PINE, PAUL CHAIKIN, New York Univ NYU Periodically sheared dilute, non-Brownian suspensions explore new
configurations through collisions in an otherwise reversible flow. Below a critical strain, the particles remain active until they find a configuration with no
collisions and reach an absorbing state. Recent simulations by Hexner and Levine have shown that the configuration of particles in the critically absorbing state
is hyperuniform. The structure factor of a hyperuniform system goes to zero as approaches zero (S(q 0) 0), as opposed to a constant positive value for
the same suspension away from the critical state. Simulations predict a power law behavior of S(q) for length scales larger than the particle separation. We
built a compact, uni-axial shear cell in order to shear dilute suspensions while using small-angle light scattering to measure S(q) from angles of 0.1 to 1.5 .
We are able to identify hyperuniform structures via light scattering for colloidal suspensions of up to 40% volume fraction at the critically absorbing state.

Session H19 DCOMP: Calculating Optical Properties from First Principles 278-279 - Audrius Alkauskas,
Center for Physical Sciences and Technology Vilnius, Lithuania
2:30PM H19.00001 Excited States and Optical Spectra Based on GW-BSE: Dimensionality
and Screening1 , STEVEN G. LOUIE, Univ of California - Berkeley and Lawrence Berkeley National Lab In this talk, I discuss some recent
developments and applications of first-principles GW plus Bethe Salpeter equation (GW-BSE) approach to the understanding and prediction of photo-excited
states, optical responses, and related spectroscopic properties of materials, in particular atomically thin two-dimensional (2D) crystals. Owing to their reduced
dimensionality, quasi-2D materials and their nanostructures can exhibit highly unusual behaviors. Symmetry, many-body interactions, doping, and substrate
screening effects play a critical role in shaping qualitatively and quantitatively their excited-state properties. Accurate treatment of these effects, in particular
many-electron interactions, poses new theoretical and computational challenges. I will present some new developments in addressing these challenges, and
present studies on monolayer and few-layer transition metal dichalcogenides and metal monochalcogenides, as well as black phosphorus and other 2D crystals.
Several highly interesting and unexpected phenomena are discovered: unusual excitonic level structures and optical selection rules; exchange-induced light-like
(massless) exciton dispersion in 2D; tunable optical and plasmonic properties; and the dominant influence of substrate screening.
1Iwould like to acknowledge collaborations with members of the Louie group. This work was supported by U.S. Department of Energy, Office of Science,
Basic Energy Sciences, Materials Sciences & Engineering Division, and by National Science Foundation.
3:06PM H19.00002 Extreme quantum confinement in nitrides for improved LED efficiency. ,
EMMANOUIL KIOUPAKIS, Materials Science and Engineering, University of Michigan Nitride materials are indispensable for LEDs in the ultraviolet and
the short-wavelength part of the visible spectrum (2014 Nobel Prize in Physics). However, their efficiency is reduced at high power (efficiency droop) and longer
wavelengths (green-gap problem). In this talk, I will discuss how first-principles calculations provide insights into the efficiency-limiting mechanisms in nitride
LEDs. We identified the origin of the efficiency problems to be nonradiative Auger recombination and its interplay with the intrinsic polarization fields and alloy
composition fluctuations of InGaN quantum wells. Our predictive calculations also suggest engineering solutions to improve the LED efficiency. I will discuss
how extreme quantum confinement in atomically thin binary nitrides (GaN and InN) is a promising method to stabilize excitons at room temperature and realize
efficient LEDs in the deep-ultraviolet and green part of the spectrum. I will also present our results for the design of BInGaN alloys that are lattice-matched
to GaN for visible-light emission. This work was supported by the NSF CAREER (1254314) and DMREF (1534221) programs. Computational resources were
provided by the DOE NERSC facility (DE-AC02-05CH11231) and by XSEDE, supported by NSF grant ACI-1053575.
3:42PM H19.00003 Many-Body Perturbation Theory for Understanding Optical Excitations

in Organic Molecules and Solids1 , SAHAR SHARIFZADEH, Boston University Organic semiconductors are promising as light-weight,
flexible, and strongly absorbing materials for next-generation optoelectronics. The advancement of such technologies relies on understanding the fundamental
excited-state properties of organic molecules and solids, motivating the development of accurate computational approaches for this purpose. Here, I will
present first-principles many-body perturbation theory (MBPT) calculations aimed at understanding the spectroscopic properties of select organic molecules and
crystalline semiconductors, and improving these properties for enhanced photovoltaic performance. We show that for both gas-phase molecules and condensed-
phase crystals, MBPT within the GW/BSE approximation provides quantitative accuracy of transport gaps extracted from photoemission spectroscopy and
conductance measurements, as well as with measured polarization-dependent optical absorption spectra. We discuss the implications of standard approximations
within GW/BSE on accuracy of these results. Additionally, we demonstrate significant exciton binding energies and charge-transfer character in the crystalline
systems, which can be controlled through solid-state morphology or change of conjugation length, suggesting a new strategy for the design of optoelectronic
materials.
1 We acknowledge NSF for financial support; NERSC and Boston University for computational resources.
4:18PM H19.00004 First-principles calculations of frequency-dependent Raman spectra in-

cluding excitonic effects1 , YANNICK GILLET, Universite Catholique de Louvain A resonance phenomenon appears in the Raman response
when the exciting light has frequency close to electronic transitions. Unlike for molecules and for graphene, the theoretical prediction of such frequency-dependent
Raman response of crystalline systems has remained a challenge. Indeed, many Raman intensity first-principle calculations are nowadays done at vanishing light
frequency, using static Density-Functional Perturbation Theory, thus neglecting the frequency dependence and excitonic effects. During this presentation, I will
describe the finite-difference method we propose to compute frequency-dependent Raman intensities. Recently, we used this methodology for the computation
of the first-order frequency-dependent Raman intensity [1,2], with excitonic effects described by the Bethe-Salpeter equation. We found these to be crucial for
the accurate description of the experimental enhancement for laser photon energies around the gap. I will also generalize this approach to the more complex
second-order Raman intensity [3], with phonon losses coming from the entire Brillouin zone. Interestingly, even without excitonic effects, one is able to capture
the main relative changes in the frequency-dependent Raman spectrum at fixed laser frequencies. However, excitonic effects might affect significantly the
intensity of specific modes and also lead to a global increase of absolute intensities. Finally, I will discuss the inclusion of temperature effects through the
electron-phonon coupling. Indeed, atomic vibrations induce changes in the band structure that in turn influence the resonance conditions on Raman intensities.
We propose an approach that combines finite-temperature optical spectra with the above-mentioned finite-difference method. [1] Y. Gillet, M. Giantomassi,
X. Gonze, Phys. Rev. B 88, 094305 (2013). [2] E. del Corro, A. Botello-Mendez, Y. Gillet et al., Nano Letters 16, 2363 (2016). [3] Y. Gillet, S. Kontur, M.
Giantomassi, C. Draxl, X. Gonze, Submitted.
1 Supported by Fonds National de la Recherche Scientifique (FNRS, Belgium)
4:54PM H19.00005 Electronic structures and optical properties of colloidal quantum dots1 ,
LIN-WANG WANG, Lawrence Berkeley National Laboratory Colloidal quantum dots can be synthesized by relatively cheap wet chemistry approaches with
large quantity. Despite of their simple synthetic methods, they can have high optical qualities, e.g., with close to 100% photoluminescence (PL) quantum
efficiency. Their optical properties can be tuned by changing the size, shape, hetero structure and composition of the quantum dots. The surface ligand
passivation of the quantum dot also plays an important role in determining the electronic and optical properties of the quantum dots. In this talk, we will present
the calculations of the electronic structures and optical properties of colloidal nanocrystals. Charge patching method is used to construct the Hamiltonian of a
colloidal quantum dot, followed by the calculation of its electronic structure and optical properties. Limited configuration interaction formalism can be used to
study the fine structures of the exciton or multiexciton behavior, as well as the Auger effects in such systems. For a heterostructure nanocrystal, when its size
becomes large (e.g., 10 nm in size), the internal strain might play an important role. The exciton might be localized in particular region of a quantum dot. The
optical gap and PL intensity can also be altered by external stress on the nanocrystal. The surface chemistry of the colloidal quantum dots, especially for Pb
chalcogenide systems, will also be discussed. It will be shown that the electronic structure and optical properties of Pb chalcogenide systems are robust against
defects and imperfection of surface passivation, explaining why these nanocrystals can have such high optical qualities. We will show how one can change the
electronic and optical properties by using different surface ligand passivations.
1 This work is supported by MSE/BES/SC/DOE under Contract No. DE-AC02-05CH11231, and the INCITE program for computer time allocation.

Session H20 DCMP GMAG: Cerium 115 Compounds 280 - Nicholas Butch, NIST
2:30PM H20.00001 Anisotropic transport and metamagnetism in microstructured CeRhIn5

, KENT R. SHIRER, KIMBERLY A. MODIC, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany, FEDOR F. BALAKIREV, ROSS D.
MCDONALD, BRAD J. RAMSHAW, National High Magnetic Field Laboratory, LANL, Los Alamos, New Mexico, USA, ERIC D. BAUER, FILIP RONNING,
Los Alamos National Laboratory, Los Alamos, New Mexico, USA, PHILIP J.W. MOLL, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany
We present magnetoresistance data on high quality, focused ion beam (FIB)-fabricated microstructures of CeRhIn5 , a strongly correlated metal which is
antiferromagnetic (AFM) below TN 3.8K due to the local 4f-moments of the cerium. Under applied pressure, the AFM gives way to an unconventional
superconducting state in zero magnetic field. Additionally, the AFM, which exhibits a transverse spiral structure, undergoes a metamagnetic transition at
Hc 2T for magnetic fields applied perpendicular to the c-axis of the crystal. To effectively probe anisotropic properties of the electronic structure, we
microstructure samples with extremely well-defined geometries. Microstructures of CeRhIn5 prepared using FIB-techniques demonstrate quantum oscillations,
large residual resistivity ratios, and good quantitative agreement with bulk data. We discuss how the AFM transition removes spin scattering anisotropically,
and we show a- and c-direction resistivity measurements near the metamagnetic transition as well as its angular dependence.
2:42PM H20.00002 Magnetic frustration in a prototypical strongly correlated electron system ,
DAVID FOBES, Los Alamos Natl Lab, NM, S.-Z. LIN, F. RONNING, E.D. BAUER, J.D. THOMPSON, M. JANOSCHEK, Los Alamos Natl Lab, N.J. GHIMIRE,
Argonne Natl Lab, C.D. BATISTA, University of Tennessee, G. EHLERS, Oak Ridge Natl Lab, V. HUTANU, Heinz Maier-Leibnitz Zentrum, L. HARRIGER,
NIST Center for Neutron Research, R. BEWLEY, ISIS Neutron and Muon Source Near-degenerate ground states are a common theme in quantum materials,
e.g. near a quantum critical point (QCP) emergent phases such as superconductivity (SC) typically compete with other ordered phases. Alternatively, frustrated
magnetic interactions may result in degenerate magnetic configurations. In the heavy fermion material CeRhIn5 , in which SC emerges near a QCP, we additionally
observe frustrated magnetic interactions. Utilizing the Axial Next-Nearest-Neighbor Ising (ANNNI) model, where uniaxial magnetic anisotropy can be induced
via the application of magnetic fields, we have quantitatively reproduced the experimental temperature vs. magnetic field phase diagram and spin wave exception
spectra. To reproduce this phase diagram we obtained the field-dependent exchange integrals and anisotropy-induced spin wave gaps via neutron spectroscopy
and the ordered magnetic moment via hot-neutron-optimized neutron diffraction. An essential consequence of the ANNNI model are nearly-degenerate magnetic
microphases near the magnetic ordering temperature, which we confirm via high-resolution neutron diffraction. These results suggest that a complete model of
quantum criticality should include magnetic frustration.
2:54PM H20.00003 Pressure dependence of Ce valence in CeRhIn5 1 , ZACHARY BRUBAKER, Univ of California
- Davis, PAUL CHOW, YUMING XIAO, HPCAT, Geophysical Laboratory, Carnegie Institute of Washington, Argonne National Laboratory, Argonne, Illinois,
RENA ZIEVE, Univ of California - Davis, JASON JEFFRIES, Lawrence Livermore National Laboratory, Livermore, California Though many theoretical
descriptions have been put forth, the mechanism facilitating superconductivity in heavy-fermion materials remains a topic of discussion. Magnetic fluctuations
are often thought to mediate superconductivity in Ce-based superconductors, but this scenario fails to adequately describe superconductivity far from magnetic
order. The critical valence fluctuation (CVF) scenario has been proposed to explain some superconducting domes, including those far from magnetic order,
commonly found in the Ce-122 and Ce-115 families. Because the CVF scenario relies on valence fluctuations mediating superconductivity, there should exist
a sharp valence crossover near the critical pressure of the material studied. We have studied the Ce valence in CeRhIn5 under pressure using x-ray absorption
spectroscopy in partial fluorescent yield mode at 300 K. We find a constant Ce valence of 3.0 up to a pressure of 5.5 GPa, far above the predicted valence
crossover at Pc =2.35 GPa.
1 LLNL is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under
Contract DE-AC52-07NA27344.This material is supported by the NSF under Grant No. NSF DMR-1609855.
3:06PM H20.00004 Quantum criticality in CeRh0.58 Ir0.42 In5 : Kondo-breakdown and spin-
density critical points , YONGKANG LUO, Los Alamos Natl Lab, USA, XIN LU, Zhejiang University, China, A. P. DIOGUARDI, P. F. S.
ROSA, E. D. BAUER, Los Alamos Natl Lab, USA, QIMIAO SI, Rice University, USA, J. D. THOMPSON, Los Alamos Natl Lab, USA An appropriate
description of the state of matter that appears as a second order quantum phase transition, viz. quantum-critical point (QCP), poses fundamental and still
not fully answered questions for both conventional and unconventional QCPs. Experiments are needed both to test their basic conclusions and to guide their
further refinement. Here, charge and entropy transport properties of the heavy-fermion compound CeRh0.58 Ir0.42 In5 measured as a function of pressure, reveal
two qualitatively different QCPs in a single material driven by only a non-symmetry-breaking tuning parameter. A discontinuous jump in thermopower signals
an unconventional QCP at pc1 accompanied with an abrupt Fermi-surface reconstruction that is followed by a conventional spin-density-wave critical point at
pc2 across which the Fermi surface evolves smoothly. Such a sequence of critical points is anticipated by theoretical predictions for a global phase diagram of
heavy-fermion materials. References: [1] Y. Luo et al., arXiv: 1606.07848 (2016).
3:18PM H20.00005 Maximizing superconducting coupling strength in heavy-fermion hybrid

superlattices of CeCoIn5 /CeRhIn5 , MASAHIRO NARITSUKA, TOMOHIRO ISHII, SOUHEI MIYAKE, YUICHI KASAHARA, TAKAHITO
TERASHIMA, YUJI MATSUDA, Kyoto University, YOSHIFUMI TOKIWA, Augsburg University, MASAAKI SHIMOZAWA, TAKASADA SHIBAUCHI, The
University of Tokyo, P. F. S. ROSA, YONGKANG LUO, FILIP RONNING, JOE D. THOMPSON, Los Alamos National Laboratory Interplay between
superconductivity and magnetism continues to provide central topics in condensed matter physics. Among others, CeTIn5 (T = Co, Rh) compounds offer one
of the suitable platforms for the study of this important issue. An intriguing issue concerns coexistence of superconductivity and antiferromagnetism which
could be realized at an artificial interface of different materials, but it is not clear how the two different states are affected each other at the interface. Here,
by molecular beam epitaxy, we fabricate hybrid superlattices consisting of alternating layers of superconducting CeCoIn5 and antiferromagnetic CeRhIn5 . In
the hybrid superlattices, we found the presence of both superconducting and antiferromagnetic phases. At ambient pressure, the superconductivity is strongly
Pauli limited. On the other hand, with approaching to the quantum critical point of CeRhIn5 layers under applied pressure, the superconductivity is no longer
Pauli limited. These results provide the evidence of maximizing superconducting coupling strength in a superlattice structure built of superconducting layer and
quantum critical layer.
3:30PM H20.00006 A comparative study of CeCoIn5 and CeIrIn5 using DFT+DMFT , CHANG-
MING YUE, YILIN WANG, XI DAI, Chinese Academy of Sciences (CAS) We present a comparative study of low temperature properties in heavy fermion
materials CeCoIn5 and CeIrIn5 by means of the combination of density function theory and single-site dynamical mean-field theory. An efficient continuous-time
quantum Monte-Carlo impurity solver in which charge fluctuations of f n f n1 are treated as virtual processes without applying explicit Schrieffer-Wolff
transformation is adopted in the simulation. The detailed evolutions of quasi-particle weight, Ce-4f density of states, momentum-resolved spectral functions and
specific heat etc., are calculated in a temperature range T [10, 100]K. Upon decreasing temperature, both materials emerge heavily renormalized quasi-particle
bands which are consistent with the ARPES experiments. Furthermore, we find that CeIrIn5, with a higher density states and a wider dispersion near Fermi
level, is more itinerant than CeCoIn5.
3:42PM H20.00007 3D Fermi Surface of CeCoIn5 from ARPES and DMFT1 , J.D. DENLINGER,
SOOYOUNG JANG, Lawrence Berkeley Natl Lab, J.W. ALLEN, U. of Michigan, V.S. ZAPF, Los Alamos Natl Lab, M.B. MAPLE, UC San Diego, JAE
NYEONG KIM, BO-GYU JANG, JI HOON SHIM, POSTECH The three-dimensional Fermi surface (FS) of the Kondo lattice system CeCoIn5 is determined
using angle-resolved photoemission (ARPES) with comparison to first principles dynamical mean field theory (DMFT) calculations. Photon-, angle- and
polarization-dependent ARPES mapping of the electronic structure from two orthogonal (001) and (100) cleaved surfaces reveals the deficiencies of both
f -itinerant and f -localized density functional theory (DFT) calculations. While the well-known quasi-2D sheet and the 3D sheet FS topologies are well
described by itinerant DFT, a complex hole-like FS topology centered on Z is newly revealed which exists only in the localized DFT, and yet it hosts strong
f spectral weight as highlighted by Ce 4d-4f resonant ARPES. DMFT is shown to capture the low energy scale participation of f electrons in the localized-like
FS topology in agreement with ARPES, as well as reveal insights into the origins of differing effective masses of FS sheets from the complex hybridization
interaction with the ground-state and first-excited CEF f -levels.
1 Supported by U.S. DOE at the Advanced Light Source (DE-AC02-05CH11231).

3:54PM H20.00008 Atomic-scale spatial modulation of zero-bias conductance in CeCoIn5 1 ,
YASUO YOSHIDA, HOWON KIM, YASUHIRO TADA, YUKIO HASEGAWA, Univ of Tokyo-Kashiwanoha, MICHI-TO SUZUKI, Riken, YOSHINORI HAGA,
NAOYUKI TATEIWA, Japan Atomic Energy Agency, ZACHARY FISK, University of California, Irvine Understanding the pairing mechanism of unconventional
superconductivity has been a long-standing problem in condensed matter physics. Scanning tunneling microscopy (STM) has been utilized to pursue the pairing
mechanism especially on high-TC cuprates and recently on the heavy fermion superconductor CeCoIn5 . However, the observed superconducting gap spectrum
on CeCoIn5 contains unexpectedly large zero-bias conductance (ZBC) even well below the critical temperature. By performing precise low-temperature STM
measurements, we found that the amount of ZBC is larger on In sites and smaller on Ce sites in CeIn planes. We interpret this atomic-scale modulation as a
consequence of different hybridization strengths of Ce 5d and In 4p bands with Ce 4f band, indicating that both the unexpected ZBC and the spatial modulation
are attributed to the fact that Ce 4f electrons indeed play a main role for the superconductivity.
1 Supported
partially by Grants-in-Aid for Scientific Research from the Japan Society for the Promotion of Science (Nos. 25707025, 26110507, 26120508,
and 16K17744).
4:06PM H20.00009 Enhanced Thermal Transport along the Nodal Direction of d-wave Super-
conductor CeCoIn5 1 , ROMAN MOVSHOVICH, DUK Y. KIM, SHI-ZENG LIN, FRANZISKA WEICKERT, ERIC D. BAUER, FILIP RONNING, J.
D. THOMPSON, Los Alamos National Laboratory Four-fold oscillation in thermal conductivity with respect to the direction of the magnetic field is a strong
evidence of a d-wave superconductivity. Previously, a smooth oscillation was found when the thermal conductivity of unconventional superconductor CeCoIn5
was measured along [100], the anti-nodal direction for its dx2 y2 -wave order parameter, with magnetic field rotating in the ab-plane. We present measurements
of the thermal conductivity in CeCoIn5 with the heat current along the [110], nodal, direction. A sharp resonance-like peak in thermal conductivity was observed
when the magnetic field is also in the [110] direction, parallel to the heat current. We can qualitatively understand this zero-angle resonance within the present
theory for the heat transport in d-wave superconductors. The theory, however, fails to quantitatively reproduce the details of the field-evolution of the data.
The contribution of the vortex core states and Pauli limiting effect should be considered to develop a realistic theory for the thermal transport in unconventional
superconductors.
1 Workat Los Alamos was performed under the auspices of the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences
and Engineering.
4:18PM H20.00010 Thermal Transport in Nd-doped CeCoIn5 1 , DUK Y. KIM, SHI-ZENG LIN, FRANZISKA
WEICKERT, P. F. S. ROSA, ERIC D. BAUER, FILIP RONNING, J. D. THOMPSON, ROMAN MOVSHOVICH, Los Alamos National Laboratory Heavy-
fermion superconductor CeCoIn5 shows spin-density-wave (SDW) magnetic order in its superconducting state when a high magnetic field is applied. In this
Q-phase, the antiferromagnetic order has a single ordering wave vector, and switches its orientation very sharply as magnetic field is rotated within the ab-plane
around the [100] (anti-nodal) direction. This hypersensitivity induces a sharp jump of the thermal conductivity. Recently, the SDW with the same ordering wave
vector was observed in Nd-doped CeCoIn5 in zero magnetic field. We have measured the thermal conductivity of 5% Nd-doped CeCoIn5 in the magnetic field
rotating within the ab-plane. The anisotropy is significantly smaller in the doped material, and the switching transition is much broader. The superconducting
transition near Hc2 is first order, as for the pure CeCoIn5 , which indicates the Pauli limited superconductivity.
1 We gratefully acknowledge the support of the U.S. Department of Energy through the LANL/LDRD Program.
4:30PM H20.00011 Real space visualization of Kondo holes in Zn-doped CeCoIn5 thin films
studied by STM. , MASAHIRO HAZE, YOHEI TORII, YOSUKE HANAOKA, SHIGERU KASAHARA, YUICHI KASAHARA, TAKAHITO
TERASHIMA, Department of Physics, Kyoto University, TETSUO HANAGURI, RIKEN, CEMS, YUJI MATSUDA, Department of Physics, Kyoto Univer-
sity The effects of magnetic impurities in a metal, i.e. Kondo impurities, have been well established and extensively studied experimentally and theoretically.
At low temperatures, magnetic moments of the impurities are screened by conduction electrons through the Kondo effect. On the other hand, the roles of
nonmagnetic impurities in a periodic lattice consisted of f -electron atoms, i.e. Kondo holes, have been unclear, because of the lack of local measurements.
However, the Kondo holes have significant attentions due to the complex many-body effects by the Coulomb interaction. Here, in order to investigate the Kondo
holes, we performed measurements of scanning tunneling microscopy (STM), which can reveal the electronic structure with high energy and spatial resolution.
Although it is difficult to obtain atomically flat surfaces in bulk crystals, we have successfully prepared atomically flat thin films of Zn-doped CeCoIn5 by molecular
beam epitaxy (MBE) and performed in situ STM measurements. We clearly resolved the spatial modulation of local density of states around the Kondo holes
caused by the suppression of the hybridization. We also discuss quasi-particle interference patterns in Zn-doped CeCoIn5 .
4:42PM H20.00012 High temperature heaviness in CeCoIn5 1 , SOOYOUNG JANG, Lawrence Berkeley Natl Lab,
J.D. DENLINGER, Lawrence Berkeley National Lab,, J.W. ALLEN, U. of Michigan, V. S. ZAPF, Los Alamos National Lab, M.B. MAPLE, UC San Diego,
JAE NYEONG KIM, BO-GYU JANG, JI HOON SHIM, POSTECH The temperature-dependent evolution of the Kondo lattice is a long-standing topic
of theoretical and experimental investigation and yet it lacks a truly microscopic description of the relation of the basic f d hybridization processes to the
fundamental T scales of Kondo screening and Fermi-liquid lattice coherence. The T -dependence of f d hybridization dispersions and f spectral weight in the
Kondo lattice system CeCoIn5 is investigated using f -resonant angle-resolved photoemission (ARPES) with comparison to first principles dynamical mean field
theory (DMFT) calculations. Three different f d hybridization scenarios at different k-locations of the Fermi surface(FS) are measured from two orthogonal
(001) and (100) cleaved surfaces. In contrast to a commonly accepted belief that f d hybridization occurs only below the lattice coherence temperature of T
45 K, ARPES, in agreement with DMFT, reveals f participation in the FS at temperatures much higher than T , well into the incoherent partial-screening
regime of logarithmic Kondo-coupling spin-flip scattering.
1 Supported by U.S. DOE at the Advanced Light Source (DE-AC02- 05CH11231)
4:54PM H20.00013 Cd-doped CeCoIn5 NMR Data Under Pressure , BLAINE BUSH, LAWRENCE SIMON,
University of California, Davis, AJ LAPANTA, Saint Johns University, NICHOLAS CURRO, University of California, Davis We present nuclear magnetic
resonance (NMR) data on the heavy fermion compound Cd-doped CeCoIn5 , in particular CeCo(In1x Cdx )5 , x = 0.075. NMR spectra for the 115 In and 59 Co
nuclei were collected, both under pressure and at ambient pressure. The Cd doping introduces impurities which increase antiferromagnetic order and suppress
superconductivity. The onset of antiferromagnetism can be seen in splitting of 115 In peaks as islands of magnetic order nucleate around Cd sites.
5:06PM H20.00014 Impurities near an Antiferromagnetic-Singlet Quantum Critical Point1 ,
TIAGO MENDES SANTOS, NATANAEL COSTA, THEREZA PAIVA, RAIMUNDO DOS SANTOS, UFRJ, GEORGE BATROUNI, University of Nice-Sophia
Antipolis, NICHOLAS CURRO, RICHARD SCALETTAR, UC Davis Heavy fermion systems, and other strongly correlated electron materials, often exhibit
a competition between antiferromagnetic (AF) and singlet ground states. Using exact Quantum Monte Carlo (QMC) simulations, we examine the effect of
impurities in the vicinity of such AF-singlet quantum critical points, through an appropriately defined impurity susceptibility, imp . Our key finding is a
connection, within a single calculational framework, between AF domains induced on the singlet side of the transition, and the behavior of the nuclear magnetic
resonance (NMR) relaxation rate 1/T1 . We show that local NMR measurements provide a diagnostic for the location of the QCP which agrees remarkably well
with the vanishing of the AF order parameter and large values of imp . We will also discuss the temperature dependence of the linewidth of the NMR spectrum.
We connect our results with experiments on Cd-doped CeCoIn5 .
1 This research was supported by the NNSA grant number DE-NA 0002908, and CNPQ.

Session H21 GPC DFD GSNP: Extreme Events in a Changing Climate 281-282 - Brad Marston, Brown
University
2:30PM H21.00001 Extreme events, tail statistics, and large deviation theory in geophysical
flows , ERIC VANDEN-EIJNDEN, Courant Institute of Mathematical Sciences, NYU The talk will give an overview of analytical and numerical methods
that have been recently introduced to characterize the pathway, rate, and likelihood of rare but important events observed in the context of geophysical flows.
These methods build on large deviation theory, which indicates that the way such events occur is often predictable and offers way to compute them via solution
of an optimization problem for their most likely path. These concepts and ideas will be illustrated via examples ranging from transitions between metastable
patterns in atmospheric flows to rogue waves.
3:06PM H21.00002 The signal and the noise: forced and unforced changes in temperature
distributions and the probability of extremes1 , KAREN MCKINNON, National Center for Atmospheric Resesarch Recent
observed trends in climate variables are a combination of a forced climate change signal and unforced internal variability, or noise. In order to gain insight into
important climate parameters such as climate sensitivity and make reasonable projections into the future, it is necessary to separate the forced signal from the
random sampling of variability. Here, I focus on this goal in the context of the changing shape of daily temperature distributions. Because daily temperature
distributions tend to be non-Gaussian, I will first introduce a non-parametric method based on quantile regression which summarizes changes in the shape of
seasonal temperature distributions with a small set of basis functions. Next, I will explore the relative roles of circulation and the land surface in controlling
the trends in daily temperature distributions in both the observations and the NCAR CESM1 Large Ensemble. In the context of the Large Ensemble, it is then
possible to determine which trends and which physical mechanisms associated with the trends are the signal, and can reasonably be expected to continue
into the future.
1 Funding through the Advanced Study Program at NCAR. NCAR is supported by the National Science Foundation.
3:42PM H21.00003 Influence of Anthropogenic Climate Change on Planetary Wave Resonance

and Extreme Weather Events , MICHAEL MANN, Pennsylvania State University Persistent episodes of extreme weather in the Northern
Hemisphere summer have been shown to be associated with the presence of high-amplitude quasi-stationary atmospheric Rossby waves within a particular
wavelength range (zonal wavenumber 6-8) 1. The underlying mechanistic relationship involves the phenomenon of quasi-resonant amplification (QRA) of
synoptic-scale waves with that wavenumber range becoming trapped within an effective mid-latitude atmospheric waveguide1-3. Recent work suggests an
increase in recent decades in the occurrence of QRA-favorable conditions and associated extreme weather, possibly linked to amplified Arctic warming4 and thus
a climate change influence5. Here, we isolate a specific fingerprint in the zonal mean surface temperature profile that is associated with QRA-favorable conditions.
State-of-the-art (CMIP5) historical climate model simulations subject to anthropogenic forcing display an increase in the projection of this fingerprint that
is mirrored in multiple observational surface temperature datasets. Both the models and observations suggest this signal has only recently emerged from the
background noise of natural variability.
4:18PM H21.00004 Human influence on tropical cyclone intensity , ADAM SOBEL, Columbia University
Recent assessments agree that tropical cyclone intensity should increase as the climate warms. Less agreement exists on the detection of recent historical trends
in tropical cyclone intensity. We interpret future and recent historical trends by using the theory of potential intensity, which predicts the maximum intensity
achievable by a tropical cyclone in a given local environment. Although greenhouse gasdriven warming increases potential intensity, climate model simulations
suggest that aerosol cooling has largely canceled that effect over the historical record. Large natural variability complicates analysis of trends, as do poleward
shifts in the latitude of maximum intensity. In the absence of strong reductions in greenhouse gas emissions, future greenhouse gas forcing of potential intensity
will increasingly dominate over aerosol forcing, leading to substantially larger increases in tropical cyclone intensities.
4:54PM H21.00005 Crazy Weather and the Arctic Meltdown: Emerging Connections , JENNIFER
FRANCIS, Rutgers University The issue: In recent decades, the pace of Arctic warming was at least double that of the globe. A growing body of research
suggests this differential warming will increase the frequency of extreme weather events in the northern hemisphere. Why it matters: Extreme weather events
cause billions of dollars in damage, scores of deaths and injuries, and thousands of disrupted lives each year. The frequency of these events is increasing, and
certain types have clear links to climate change. Rapid Arctic warming is expected to cause more persistent weather regimes that can lead to devastating
drought, prolonged heat waves, extreme fire seasons, stormy winters, and heavy flooding, many of which have been prominent weather headlines across the
U.S. in recent years. State of the Science: The dramatic Arctic warming during recent decades is reducing the temperature difference between the Arctic
and mid-latitudes, which is weakening the jet streams west-to-east winds. Instead of a coherent river of strong winds, a weaker jet tends to waver, split, and
wander north and south on its path around the northern hemisphere. These wavier jet streams are responsible for a variety of extreme weather events, which
have become more frequent in the U.S., Canada, Europe, and Asia.

Session H22 DCMP: Spectroscopy of Majorana States in Solids New Orleans Theater A - Ali Yazdani,
Princeton University
2:30PM H22.00001 Experimental progress on Majoranas in semiconductors1 , LEO KOUWENHOVEN,
QuTech, Delft Univ of Tech Majoranas in semiconductor nanowires can be probed via various electrical measurements. Tunnel spectroscopy reveals zero-bias
peaks in the differential conductance. These zero-bias peaks have a particular dependence on magnetic field (amplitude and direction) and electron density,
which determine the topological phase diagram. This phase diagram allows to falsify alternative theories for our observations. New challenges include quantum
superpositions of Majorana states leading, for instance, to a 4pi current phase relation or a fractional Josephson effect. When the existence of Majoranas is
firmly established, the next challenge is to build Majorana qubits. We discuss the different qubit schemes and report on our first building blocks. Recent papers:
https://arxiv.org/pdf/1603.04069.pdf, https://arxiv.org/pdf/1609.00333.pdf
1 We acknowledge Microsoft, ERC, NWO and ONR for funding
3:06PM H22.00002 Gapless Andreev bound states in a topological junction on the Quantum
Spin Hall insulator HgTe , ERWANN BOCQUILLON, Institute of Physics, University of Wrzburg Two dimensional topological insulators
coupled to superconducting and ferromagnetic electrodes are a candidate system for the realization of Majorana fermions. Majorana physics has recently attracted
considerable attention in both theoretical and experimental studies due to the prospects for new physics stemming from non-Abelian exchange statistics and the
associated applications to topological quantum computation. However, experimental studies unveiling the interplay between superconductivity and topological
electronic transport remain scarce. Here we report the observations of signatures of topological superconductivity induced in a HgTe quantum well, a system
that exhibits the quantum spin Hall effect. Namely, we observe the fractional Josephson effect, in two different manners. When an rf excitation is applied, a
doubling of the Shapiro steps is observed [1]. Besides, a clear emission line can be detected at half the Josephson frequency under dc voltage bias conditions
[2]. Both features appear more clearly when the sample is gated towards the quantum spin Hall regime, in a regime where the current flows mostly along the
edges of the device. These signatures thus strongly point towards induced topological superconductivity in the quantum spin Hall edge states. [1] E. Bocquillon
et al., Nature Nanotechnology 10.1038/nnano.2016.159 [2] R.S. Deacon et al., arXiv 1603.09611
3:42PM H22.00003 Observation of Majorana fermions in the vortex on topological insulator-

superconductor heterostructure Bi2 Te3 /NbSe2 , JINFENG JIA, Shanghai Jiao Tong University Majorana fermion (MF) zero
modes have been predicted in a wide variety of condensed matter systems and proposed as a potential building block for fault-tolerant quantum computer.
Signatures of the MFs have been reported in the form of zero-energy conductance peak in various systems. As predicted, MFs appear as zero-energy vortex
core modes with distinctive spatial profile in proximity-induced superconducting surface states of topological insulators. Furthermore, MFs can induce spin
selective Andreev reflection (SSAR), a unique signature of MFs. We report the observation of all the three features for the MFs inside vortices in Bi2 Te3 /NbSe2
hetero-structure [1-4], in which proximity-induced superconducting gap on topological surface states was previously established [2,3]. Especially, by using
spin-polarized scanning tunneling microscopy/spectroscopy (STM/STS), we observed the spin dependent tunneling effect, and fully supported by theoretical
analyses, which is a direct evidence for the SSAR from MFs [4]. More importantly, all evidences are self-consistent. Our work provides definitive evidences
of MFs and will stimulate the MFs research on their novel physical properties, hence a step towards their non-Abelian statistics and application in quantum
computing. References: 1. M. X. Wang, et al., Science 336, 52-55 (2012). 2. J. P. Xu, et al., Phys. Rev. Lett. 112, 217001 (2014). 3. J. P. Xu, et al., Phys.
Rev. Lett. 114, 017001 (2015). 4. H. H Sun, et al., Phys. Rev. Lett. 116, 257003 (2016).
4:18PM H22.00004 Zero Modes in Single and Double Majorana Islands1 , CHARLES MARCUS, Center
for Quantum Devices and Station Q Copenhagen, Niels Bohr Institute, University of Copenhagen This talk presents recent experiments on InAs nanowires
with epitaxial superconducting Al that are electrostatically gated to produce single and double nanowire segments with controllable density and tunnel barriers.
These hybrid semiconductor-superconductor devices support Andreev bound states, which coalesce into Majorana zero modes in an applied axial magnetic field.
Here, we focus on the regime of Coulomb blockade, where the combined effects of charging energy and zero modes yield distinct and characteristic signatures
in transport. Length and coupling-strength dependence of single islands, and interdot coupling dependence of double islands will be presented and compared
to recent theory. Prospects for coherent control (qubit initialization, manipulation, and readout) based on these and related devices hybrid Coulomb-blockade
structures will also be discussed.
1 Support from Microsoft, the Danish National Research Foundation, and the Villum Foundation is gratefully acknowledged.
4:54PM H22.00005 Conductance of a proximitized nanowire in the Coulomb blockade regime ,

LEONID GLAZMAN, Yale University We build a quantitative theory of two-terminal conductance across finite-length segments of nanowires which are made
superconducting by the proximity effect. In the presence of spin-orbit interaction, a proximitized nanowire can be tuned across the topological transition point
by an applied magnetic field. Due to a finite segment length, electron transport is controlled by the discrete-charging effect, which gives rise to the Coulomb
blockade. As the result, the linear conductance strongly depends on the gate voltage applied to the segment, exhibiting a periodic structure of maxima, known
as Coulomb blockade peaks. Upon increasing of the magnetic field, the shape and magnitude of the Coulomb blockade peaks is defined, respectively, by Andreev
reflection, single-electron tunneling, and after the topological transition occurs by resonant tunneling through the Majorana modes emerging after the
transition. Our theory provides the framework for the analysis of recent experiments with proximitized nanowires, and identifies the signatures of the topological
transition in the two-terminal conductance. The talk is based on research performed in collaboration with Bernard van Heck (Yale University) and Roman
Lutchyn (Station Q, Microsoft Research).

Session H23 DCMP: Stripe and Bubble Phases in a Two-dimensional Electron Gas: Recent
Developments New Orleans Theater B - Lloyd Engel, NHMFL
2:30PM H23.00001 Observation of a pressure-driven quantum phase transition from a frac-
tional quantum Hall state to an electronic stripe state at = 5/21 , GABOR CSATHY, Purdue University The
nature of the ground state of a two-dimensional electron gas at half-filled Landau level has been a remarkably interesting problem. Depending on the number
of filled Landau levels, there are three fundamentally distinct ground states: a composite Fermi liquid in the lowest Landau level, a fractional quantum Hall
state in the second Landau level, or an electronic stripe (or nematic) state in high Landau levels. The theory of the half-filled Landau level has recently been
reexamined in the limit of exact particle-hole symmetry. This talk will present evidence of a stripe state in the second Landau level at filling factor = 5/2 in
a two-dimensional electron gas under hydrostatic pressure. We also observe a pressure driven phase transition at = 5/2 from a fractional quantum Hall state
to a stripe state. Since the former is a topological phase and the latter a traditional broken symmetry phase, the observed transition is an interesting example
of a phase transition from a topologically ordered to a broken symmetry phase. Remarkably, the stripe state develops in the absence of any externally applied
symmetry breaking fields.
1 This work was supported by the DOE grant DE-SC0006671.

3:06PM H23.00002 Reorientation of the Stripe Phase of 2D Electrons by a Minute Density
Modulation , M. A. MUEED, Princeton Univ One of the most exotic manifestations of many-body interaction in nature is the formation of stripe
phases. In such phases, instead of a homogeneous arrangement, electrons prefer to cluster and orient themselves in stripe-like structure and create a density
modulation. Stripe phases are observed in strongly correlated systems which include the high-Tc superconductors, strontium ruthenate materials, and very clean
two dimensional electron systems (2DESs). Amongst these, the quantum Hall stripe phase, observed in 2DESs, continues to be enigmatic despite years of
research. Many of its fundamental properties, such as what determines the stripe orientation, and modulation period and strength are yet to be fully understood.
Recently, there has been a surge of experimental studies focusing on the quantum Hall stripe phase. In relevance to this current interest, we report a novel
method to probe the structure and energetics of the stripes by imposing a minute density modulation on the 2DES. The topic of our study is the parallel field
(B|| )-induced quantum Hall stripe phase which typically orients itself perpendicular to the B|| s direction. When a very small, periodic density modulation is
introduced parallel to B|| , we find that the stripes also reorient parallel to B|| . The reorientation becomes most pronounced when the periods of the stripe phase
and the external modulation are comparable. This phenomenon is remarkable since the external modulation amplitude is expected to be much smaller than
that of the stripe phase and yet is sufficient to cause a reorientation. Our data thus suggest that the parallel and perpendicular orientations of the B|| -induced
stripes must be energetically very close.
3:42PM H23.00003 The observation of negative permittivity in stripe and bubble phases , JURGEN
SMET, Max Planck Institute for Solid State Research The physics of itinerant two-dimensional electrons is by and large governed by repulsive Coulomb
forces. However, cases exist where the interplay of attractive and repulsive interaction components may instigate spontaneous symmetry lowering and clustering
of charges in geometric patterns such as bubbles and stripes, provided these interactions act on different length scales. The existence of these phases in higher
Landau levels has so far been concluded from transport behavior. Here, we report surface acoustic wave experiments. They probe the permittivity at small wave
vector. This technique offers true directionality, whereas in transport the current distribution is complex and strongly affected by the inhomogeneous density
pattern. Outside the charge density wave regime, the measured permittivity is always positive. However, negative permittivity is observed in the bubble phase
irrespective of the propagation direction. For the stripe phase the permittivity takes on both positive as well as negative values depending on the propagation
direction. This confirms the stripe phase to be a strongly anisotropic medium. The observation of negative permittivity is considered an immediate consequence
of the exchange related attractive interaction. It makes charge clustering favorable in higher Landau levels where the repulsive direct Coulomb interaction acts
on a longer length scale and is responsible for a negative compressibility of the electronic system. This work has been carried out with B. Friess, K. von Klitzing
(MPI-FKF), Y. Peng, F. von Oppen (FU Berlin), B. Rosenow (Uni Leipzig) and V. Umansky (Weizmann Institute of Science).
4:18PM H23.00004 Orientation of quantum Hall stripes under in-plane magnetic fields1 , QIANHUI
SHI, University of Minnesota One longstanding mystery about quantum Hall stripes is the origin their native orientation, which is found to be along the
h110i crystal axis of GaAs in most cases. An in-plane magnetic field Bk can modify the orientation, and a standard picture was established that stripes
perpendicular to Bk are favored in a single-subband quantum well. This talk will discuss recent experiments showing that this standard picture is incomplete.
First, a regime for stripes parallel to Bk being the ground state has been established. Second, the orientation of stripes with respect to Bk is shown to depend on
the carrier density and the filling factor. Qualitative examination of these findings suggests that screening plays an important role in determining the orientation
of stripes. In addition, we find that the reorientations by Bk are sensitive to the partial filling of a given Landau level. The implications on the native orienting
mechanism will also be discussed. This work was done in collaboration with M. Zudov, J. Watson, G. Gardner, Q. Qian and M. Manfra.
1 The
work at Minnesota (Purdue) was supported by the DOE grant ER 46640-SC0002567 (DE-SC0006671). Experiments were partly performed at
NHMFL, which is supported by NSF DMR-0654118 and the State of Florida.
4:54PM H23.00005 Nematic Order in Two-Dimensional Electronic Fluids in magnetic Fields1

, EDUARDO FRADKIN, Department of Physics and Institute for Condensed Matter Physics, University of Illinois I will review the experimental evidence and
theoretical underpinnings of nematic order in two-dimensional electronic fluids in magnetic fields where there is strong evidence both in the compressible and in
the fractional regimes. I will also comment on the role of nematicity in other systems such as high Tc superconductors and in layered ruthenates.
1 NSD DMR 1408713

Session H24 DPOLY: Dillon Medal Symposium New Orleans Theater C - Timothy Lodge, University of Minnesota
2:30PM H24.00001 Interplay of Transport and Morphology in Nanostructured Ion-Containing

Polymers , MOON JEONG PARK, Pohang Univ of Sci & Tech The global energy crisis and an increase in environmental pollution in the recent years
have drawn the attention of the scientific community to develop innovative ways to improve energy storage and find more efficient methods of transporting the
energy. Polymers containing charged species that show high ionic conductivity and good mechanical integrity are the essential components of these energy storage
and transport systems. In this talk, first, I will present a fundamental understanding of the thermodynamics and transport in ion-containing block copolymers
with a focus on the structure-property relationships. Tailoring the intermolecular interactions between the polymer matrix and the embedded charges appeared
to be vital for controlling the transport properties. Particularly, the achievement of well-defined self-assembled morphologies with three-dimensional symmetries
has proven to facilitate fast ion transport by constructing less tortuous ion-conducting pathways. Examples of attained morphologies include disorder, lamellae,
gyroid, Fddd, hexagonal cylinder, body-centered cubic, face-centered cubic, and A15 phases. Second, various strategies for accessing high cation transference
number as well as improved ionic conductivity from ionic-containing polymers are enclosed; (1) the inclusion of terminal ionic units as a new means to control
the nanoscale morphologies and the transport efficiency of block copolymer electrolytes and (2) the addition of zwitterions that offered a polar medium close
to water, and accordingly increased the charge density and ionic conductivity. The obtained knowledge on polymer electrolytes could be used in a wide range
of emerging nanotechnologies such as fuel cells, lithium batteries, and electro-active actuators.
3:06PM H24.00002 Toward Atomic-Resolution Electron Microscopy of Polymer Crystals , NITASH

BALSARA, XI JIANG, DOUGLASS GREER, ANDREW MINOR, KENNETH DOWNING, RONALD ZUCKERMANN, Lawrence Berkeley National Laboratory
We aim to produce images of synthetic polymers with atomic resolution using electron microscopy. This is inherently challenging because polymers are
unstable under the electron beam. We are thus forced to use low exposure in order to minimize beam damage. Our experiments were conducted on crystalline
sheets formed by self-assembly of an amphiphilic diblock copolypeptoids in water. Sophisticated averaging algorithms were used to extract high resolution
information from low exposure images, where Fourier transforms along orthogonal directions will be used to align individual images. Super-position of images
results in images that appear to represent atoms. On going work is aimed at confirming this. Methods to extend our work to other synthetic polymers will be
discussed.
3:18PM H24.00003 Conjugated block copolymers as model materials to examine charge trans-
fer in donor-acceptor systems , ENRIQUE GOMEZ, MELISSA APLAN, YOUNGMIN LEE, Pennsylvania State Univ Weak intermolecular
interactions and disorder at junctions of different organic materials limit the performance and stability of organic interfaces and hence the applicability of
organic semiconductors to electronic devices. The lack of control of interfacial structure has also prevented studies of how driving forces promote charge
photogeneration, leading to conflicting hypotheses in the organic photovoltaic literature. Our approach has focused on utilizing block copolymer architectures
where critical interfaces are controlled and stabilized by covalent bonds to provide the hierarchical structure needed for high-performance organic electronics
from self-assembled soft materials. For example, we have demonstrated control of donor-acceptor heterojunctions through microphase-separated conjugated
block copolymers to achieve 3% power conversion efficiencies in non-fullerene photovoltaics. Furthermore, incorporating the donor-acceptor interface within
the molecular structure facilitates studies of charge transfer processes. Conjugated block copolymers enable studies of the driving force needed for exciton
dissociation to charge transfer states, which must be large to maximize charge photogeneration but must be minimized to prevent losses in photovoltage in solar
cell devices. Our work has systematically varied the chemical structure, energetics, and dielectric constant to perturb charge transfer. As a consequence, we
predict a minimum dielectric constant needed to minimize the driving force and therefore simultaneously maximize photocurrent and photovoltage in organic
photovoltaic devices.
3:30PM H24.00004 Unusual Semi-Crystalline Morphology of a Precise Carboxylic Acid

Polyethylene , KAREN WINEY, EDWARD TRIGG, ROBERT MIDDLETON, University of Pennsylvania, UNIVERSITY OF PENNSYLVANIA COL-
LABORATION Linear polyethylenes with precisely periodic functional groups (precise polyethylenes) exhibit novel morphologies, including a multi-layer
adjacent reentry crystal structure in a carboxylic acid containing precise polyethylene. Here, we explore chain orientation within lamellae via X-ray scattering.
A comparison of the long period (via SAXS) and the layer-layer correlation length (via the Scherrer equation) implies that the functional group layers are not
coplanar with the lamellae, and may in fact be perpendicular. This finding also implies that the trans alkyl segments are oriented in (or near) the plane of
the lamellae, in contrast with polyethylene. The implications of this finding are discussed with respect to prior work on morphological evolution during tensile
deformation, and current work on transport of charged species through crystallites of precise polyethylenes.
3:42PM H24.00005 Aqueous Lyotropic Liquid Crystalline Frank-Kasper Mesophases , MAHESH

MAHANTHAPPA, SUNG A KIM, Univ of Minn - Minneapolis, KYEONG-JUN JEONG, ARUN YETHIRAJ, Univ of Wisconsin - Madison Amphiphilic
molecules undergo water concentration-dependent self-assembly to form lyotropic liquid crystal (LLC) mesophases. LLC morphology selection is directed by
cooperative optimization of preferred molecular packing arrangements, which stem from a subtle balance of local, non-covalent interactions. We recently
discovered a class of amphiphiles that form a progression of discontinuous micellar LLCs, including two tetrahedrally-closest packed Frank-Kasper phases that
exhibit exceptional long range order. This discovery complements recent reports of their formation in thermotropic liquid crystals, neat diblock and tetrablock
polymers, and in lyotropic mesophases of block polymers in ionic liquids. Using a combination of MD simulations and experiments, we provide new insights into
the mechanisms of formation for these low symmetry micelle phases.
3:54PM H24.00006 The dependence of chain exchange in copolymer micelles on the chi pa-
rameter , TIMOTHY LODGE, YUANCHI MA, University of Minnesota Chain exchange kinetics in diblock copolymer micelles with a lower critical
micellization temperature (LCMT) were investigated using time-resolved small-angle neutron scattering (TR-SANS). In TR-SANS, a contrast-matching strategy
was used to study the chain distribution in micelles as a function of time, and a relaxation function was defined to quantify the degree of chain exchange.
In this work, the chain exchange rate among micelles was studied with respect to the Flory-Huggins interaction parameter between the solvent and the core
block. Previous TR-SANS experiments have been interpreted in terms of an activation barrier for chain escape that increases linearly with chi. The results to
be presented here, plus some further analysis, indicate that a more elaborate dependence is required.
4:06PM H24.00007 Disordered bicontinuous nanostructures from randomly end-linked copoly-

mer networks , RYAN HAYWARD, University of Massachusetts Amherst Self-assembly within randomly cross-linked copolymer networks can provide
co-continuous nanometer-scale structures in a wide variety of material systems. Copolymer networks prepared by end-linking pairs of telechelic polymers in a
common solvent are particularly attractive in this regard as systems with well-defined and easily tuned network parameters. For sufficiently high levels of im-
miscibility between the constituent polymers, removal of solvent leads to microphase separation into disordered nanoscale structures. Using copolymer networks
with a glassy strand and an ion-conducting strand, we have found that disordered morphologies with well-percolated domains of both phases persist across a
wide range of compositions of the two materials. Similarly, by including a degradable component, we have found that interpenetrating porous structures are
formed over a wide range of loading. These materials show a narrow distribution of pore sizes that can be tuned by adjusting the molecular weight of the
starting polymers.
4:18PM H24.00008 Directing self-assembly of soft mesophases using orthogonal stimuli ef-
fective routes to biaxial control , CHINEDUM OSUJI, Yale Univ Directed self-assembly (DSA) of soft mesophases has typically focused
on controlling the orientation of anisotropic structures in a single direction, i.e. on uniaxial control. The question of biaxial control, and thereby developing
single-crystal textures (in relevant mesophases) has been left largely unaddressed. We report recent progress in developing biaxial DSA in hexagonal mesophases
using two routes. First, we explore localized field screening using magnetic nanoparticle arrays as a means of imposing lateral stresses to control lattice orientation
in the presence of a magnetic field which otherwise controls the orientation of the long axes of the cylindrical microdomains. In the second we demonstrate
the concurrent use of physical confinement and magnetic field alignment to independently control the orientation of cylinders axes and the orientation of their
lattice planes, respectively, in a small molecule mesophase. Field control of the lattice orientation is possible due to a tilted arrangement of mesogens with tilt
angles and therefore magnetic anisotropy coupled to the lattice orientation. X-ray scattering and TEM reveal the formation of a near single-crystal morphology.
4:30PM H24.00009 Anisotropic Proton Conductivity in Thin Nafion Films , KEIJI TANAKA, YUDAI
OGATA, Kyushu University, NORIFUMI YAMADA, High Energy Accelerator Research Organization, DAISUKE KAWAGUCHI, Kyushu University, KYUSHU
UNIV. TEAM, KEK COLLABORATION Proton conductivity of polyelectrolyte at the solid interface is a key for the performance of polyelectrolyte-based
fuel cells. We present the impact of interfacial effect on proton conductivity of Nafion in thin films supported on quartz substrates. With decreasing film
thickness, the in-plane and out-of-plane proton conductivity increased and decreased, respectively. Neutron reflectivity measurements confirmed that a hydrated
multilamellar structure of Nafion was formed near the quartz interface. Finally, we demonstrate the enhanced proton conductivity by increasing the ratio of the
interfacial area to the total volume. This finding should provide a new insight into the material design of polyelectrolytes for fuel cells.
4:42PM H24.00010 Functional Materials from Polymeric Ionic Liquids , RACHEL SEGALMAN, GABRIEL
SANOJA, NICOLE MICHENFELDER-SCHAUSER, SAMIR MITRAGOTRI, RAM SESHADRI, UC Santa Barbara Ionic liquids (ILs) have been suggested for
applications as diverse as solubilizing cellulose, antimicrobial treatments, and electrolytes in batteries due to their molten salt properties. A polymeric cation
(such as imidazolium) is an excellent host for any associated anion. As a result, polymerized ionic liquids are not just solid counterparts to ILs, but are
shown to be vectors for the inclusion of a wide variety of functionalities ranging from multi-valent ions to magnetic anions. Moreover, PIL block copolymers
allow orthogonal control over mechanical and morphological properties, ultimately leading to a conceptual framework for processable, tunable, multifunctional
materials.
4:54PM H24.00011 Nanoparticlization and Morphological Change of Sulfur- and Fluorine-
Containing Block Copolymers in Organic Solvent , KOOKHEON CHAR, JEEWOO LIM, YUNSHIK CHO, YOUNGJIN KIM,
Seoul Natl Univ The use of controlled polymerization technique allowed us to readily change the degrees of polymerization of constituent blocks by simply
altering the monomer feed ratio. This also allowed for the control over size and, more importantly, sulfur/fluorine contents of the block copolymers (BCP)
obtained. We have prepared BCPs containing either high sulfur or fluorine content through one-pot and mild ring-opening metathesis polymerization (ROMP).
The low solubility of sulfur- and fluorine-rich blocks led to the in situ formation of BCP nanoparticles during the polymerization. Furthermore, the variations
of the degrees of polymerization of constituent blocks yielded various nanostructures such as rods and vesicles under non-aqueous environment without the
need for extensive post-polymerization modification processes Such control over the sulfur or fluorine content also allowed for the control of refractive indices
of drop-cast films of BCPs over a range greater than 0.2
5:06PM H24.00012 Polyampholyte Ionomer Networks , KEVIN CAVICCHI, GUODONG DENG, University of Akron
Novel materials that can reversibly adapt to their environment are important as functional materials. In polymer networks, dynamic bonding of the crosslinks,
which can break and reform under an external stimuli (e.g. heat or mechanical stress) are of interest for functional material properties (e.g. self-healing or shape
memory) and enhanced mechanical properties (e.g. toughness, strength). One general route to introduce dynamic bonds is through non-covalent interactions.
In this work, poly(butyl acrylate) networks crosslinked by vinyl benzyl tri-n-octyl ammonium/phosphonium styrene sulfonate ion pairs were prepared as model
system to study the thermo-mechanical properties of polyampholyte networks as a function of the network parameters, including ion-pair chemistry and crosslink
density. Results of rheological behavior, mechanical and thermal properties of these materials will be presented and compared to other ionic systems, such as
ionomers with pendant counter ions.
5:18PM H24.00013 Ionomers for Ion-Conducting Energy Materials , RALPH COLBY, Materials Science and
Engineering, Penn State University For ionic actuators and battery separators, it is vital to utilize single-ion conducting ionomers that avoid the detrimental
polarization of other ions. Single-ion conducting ionomers are synthesized based on DFT calculations, with low glass transition temperatures (facile dynamics)
to prepare ion-conducting membranes for battery separators that conduct Li+ or Na+ . Characterization by X-ray scattering, dielectric spectroscopy, FTIR,
NMR and linear viscoelasticity collectively develop a coherent picture of ionic aggregation and both counterion and polymer dynamics. 7 Li NMR diffusion
measurements find that diffusion is faster than expected by conductivity using the Nernst-Einstein equation, which means that the majority of Li diffusion occurs
by ion pairs moving with the polymer segmental motion. Segmental motion only contributes to ionic conduction in the rare event that one of these ion pairs
has an extra Li (a positive triple ion). This leads us to a new metric for ion-conducting soft materials, the product of the cation number density p0 and their
diffusion coefficient D; p0 D is the diffusive flux of lithium ions. This new metric has a maximum at intermediate ion content that corresponds to the overlap of
ion pair polarizability volumes. At higher ion contents, the ion pairs interact strongly and form larger aggregation states that retard segmental motion of both
mobile ion pairs and triple ions.

Session H25 DCP: JCP Editors Choice Session 288 - Tim Zwier, Purdue University
2:30PM H25.00001 Universal Scaling of Dynamic Heterogeneities in Aging SiO21 , KATHARINA

VOLLMAYR-LEE, Bucknell University We investigate the aging dynamics of a strong glass former and find a strikingly simple scaling behavior. Using
molecular dynamics simulations, we quench the system from high temperature to 2500 K, below the glass transition and investigate dynamic heterogeneities as
function of waiting time, the time elapsed since the quench. We find that both the dynamic susceptibility and the probability distribution of the local incoherent
intermediate scattering function can be described by simple scaling forms in terms of the global incoherent intermediate scattering function. The scaling forms
are the same that have been found to describe the aging of several fragile glass formers. A similarity of fragile and strong glass formers had also been found on
a microscopic level via analysis of single particle jumps. Furthermore we find for the scaling of dynamic heterogeneities that the aging dynamics is controlled by
a unique aging clock which is the same for Si and O atoms.[JCP 144, 234510 (2016)]
1 This
work has been supported via NSF REU Grant PHY-1156964, DFG via SFB 602 and FOR1394, and DOE under grant DE-FG02-06ER46300 and
NSF Grant PHY-1066293.
3:06PM H25.00002 Phase-resolved two-dimensional terahertz spectroscopy - a probe of highly

nonlinear light-matter interactions , THOMAS ELSAESSER, Max-Born-Institute, Berlin, 12489, Germany Terahertz (THz) spec-
troscopy gives insight into low-frequency excitations and charge dynamics in condensed matter. So far, most experiments in a frequency range from 0.5 to 30
THz have focused on the linear THz response to determine linear absorption and disperion spectra, and/or electric conductivities. The generation of ultrashort
THz transients with peak electric fields up to megavolts/cm has allowed for addressing nonlinear light-matter interactions and inducing excitations far from
equilibrium. The novel method of two-dimensional THz (2D-THz) spectroscopy allows for mapping ultrafast dynamics and couplings of elementary excitations
up to arbitrary nonlinear order in the electric field, both under resonant and nonresonant excitation conditions. In particular, different contributions to the overall
nonlinear response are separated by dissecting it as a function of excitation and detection frequencies and for different waiting times after excitation. This talk
gives an introduction in 2D-THz spectroscopy, including its recent extension to 3-pulse sequences and interaction schemes. To illustrate the potential of the
method, recent results on two-phonon coherences and high-order interband excitations in the semiconductor InSb will be presented. Nonlinear THz excitation of
two-phonon coherences exploits a resonance enhancement by the large electronic interband dipole of InSb and is, thus, far more efficient than linear excitation
via resonant two-phonon absorption. As a second application, the nonlinear softmode response in a crystal consisting of aspirin molecules will be discussed.
At moderate THz driving fields, the pronounced correlation of rotational modes of CH3 groups with collective oscillations of -electrons drives the system into
the regime of nonperturbative light-matter interaction. Nonlinear absorption around 1.1 THz leads to a blue-shifted coherent emission at 1.5 THz, revealing a
dynamic breakup of the strong electron-phonon correlations.
3:42PM H25.00003 Insights into the nonadiabatic dynamics of radical cations , SPIRIDOULA MATSIKA,
Temple University The fate of molecular systems when they interact with photons is almost always affected by nonadiabatic processes. Conical intersections
between two or more electronic states are often present playing a crucial role in the dynamics. In this talk we focus on the importance of nonadiabatic effects in
radical cations formed during photoionization. Motivation for this work has been the importance of the dynamics of radical cations in interpreting pump-probe
experiments. Using surface hopping molecular dynamics and the Multi-Configurational Time-Dependent Hartree (MCTDH) approach we have studied the
relaxation of several radical cations initially prepared in excited ionic states. We have found that radiationless decay to the lowest ionic state occurs very fast,
and the direction of the derivative coupling plays an important role in the efficiency of the decay.
4:18PM H25.00004 Labyrinthine flows across multilayer graphene-based membranes1 , HIROAKI
YOSHIDA, LPS, Ecole Normale Superieure, 24 rue Lhomond, 75005 Paris Graphene-based materials have recently found extremely wide applications for
fluidic purposes thanks to remarkable developments in micro-/nano-fabrication techniques. In particular, high permeability and specific selectivity have been
reported for these graphene-based membranes, such as the graphene-oxide membranes, with however controversial experimental results. There is therefore an
urgent need to propose a theoretical framework of fluid transport in these architectures in order to rationalize the experimental results.
In this presentation, we report a theoretical study of mass transport across multilayer graphene based membranes, which we benchmark by atomic-scale
molecular dynamics. Specifically, we consider the water flow across multiple graphene layers with an inter-layer distance ranging from sub-nanometer to a few
nanometers. The graphene layers have nanoslits aligned in a staggered fashion, and thus the water flows involve multiple twists and turns. We compare the
continuum model predictions for the permeability with the lattice Boltzmann calculations and molecular dynamics simulations. The highlight is that, in spite
of extreme confinement, the permeability across the graphene-based membrane is quantitatively predicted on the basis of a properly designed continuum model
[1]. The framework of this study constitutes a benchmark to which we compare favourably published experimental data.
In addition, flow properties of a water-ethanol mixture are presented, demonstrating the possibility of a novel separation technique. While the membrane
is permeable to both pure liquids, it exhibits a counter-intuitive self-semi-permeability to water in the presence of the mixture. This suggests a robust and
versatile membrane-based separation method built on a pressure-driven reverse-osmosis process, which is considerably less energy consuming than distillation
processes [2].
References:
[1] Labyrinthine water flows across multilayer graphene-based membranes: molecular dynamics versus continuum predictions, H. Yoshida and L. Bocquet, J.
Chem. Phys. 144, 234701 (2016).
[2] Carbon membranes for efficient water-ethanol separation, S. Gravelle, H. Yoshida, L. Joly, C. Ybert, L. Bocquet, J. Chem. Phys. 145, 124708 (2016).
1 The author acknowledges the ERC project Micromegas and the ANR projects BlueEnergy and Equip@Meso.
4:54PM H25.00005 Quantum Dynamics of Incoherently Driven Systems1 , PAUL BRUMER, University of
Toronto Understanding the molecular response to natural incoherent light, such as sunlight, is crucial to efforts to model natural photo-induced molecular
and biomolecular processes, such as photosynthesis and vision. Here we introduce and discuss the significance of analytic solutions to the non-secular master
equation for excitation by natural light of a model V-level system. Emphasis will be on the nature and character of the light-induced Fano coherences.
1 NSERC and AFOSR

Session H26 GQI: Semiconducting QC: Spin Qubit Growth and Materials 289 - Matt Borselli, HRL
Laboratories
2:30PM H26.00001 Measurements of valley splitting in novel Si/SiGe heterostructures1 , SAMUEL

F. NEYENS , RYAN H. FOOTE , T. J. KNAPP , BRANDUR THORGRIMSSON , L. M. K. VANDERSYPEN , PAYAM AMIN , ANTONIO RODOLPH B.
MEI , NICOLE K. THOMAS , JAMES S. CLARKE , D. E. SAVAGE , M. G. LAGALLY , MARK FRIESEN , S. N. COPPERSMITH , M. A. ERIKSSON ,
University of Wisconsin-Madison, Delft University of Technology, Intel Corp. Achieving an appropriate valley splitting is important for making quantum
dot qubits in Si/SiGe heterostructures. We measure valley splittings in novel heterostructures grown with an extra layer of Ge, 5 monolayers in thickness,
between the Si well and the SiGe barrier. For one of these extra-Ge heterostructures, the CVD growth was interrupted between the Si well and the Ge layer to
achieve a more abrupt change in composition. The other extra-Ge heterostructure was made with a continuous growth process. Using Hall bar devices on both
of these extra-Ge samples as well as one standard sample with no extra Ge, we measure activation energies for valley splittings in the first and second Landau
levels. For the = 3 valley splitting, we find the abrupt, extra-Ge sample has consistently the highest valley splitting across three different carrier densities. For
these densities, the valley splitting in the abrupt, extra-Ge sample is 50% higher than that of the standard sample.
1 This work was supported in part by ARO (W911NF-12-0607) and NSF (DMR-1206915). Development and maintenance of the growth facilities used
for fabricating samples is supported by DOE (DE-FG02-03ER46028).
2:42PM H26.00002 Mitigation of Small Valley Splitting Effects using Additional Electrons ,
AARON JONES, HRL Laboratories, LLC Valley splitting in SiGe quantum dots may be limited due to a variety of effects, including imperfect Si/SiGe
interfaces. The primary impact of a small valley splitting is a limited region of bias space at the (2,0)/(1,1) double-dot charge boundary supporting Pauli
blockade, impairing singlet triplet measurements as well as the fidelity of singlet initialization. We report on mitigating this problem by operating in the
(4,0)/(3,1) charge regime, which fills the lowest valley ground states in the problematic dot. We report that the additional electrons enable the observation
of Rabi oscillations in accumulation-mode double- and triple-dot qubits, despite limited valley splitting as evaluated via photon-assisted tunneling (PAT) and
measurements of Pauli blockade. We also present theoretical expectations for the influence of orbital states and valley mixing angles when using this methodology
to enable qubit control in small-valley-splitting devices.
2:54PM H26.00003 Silicon qubit performance in the presence of inhomogeneous strain1 , N. TOBIAS
JACOBSON, DANIEL R. WARD, ANDREW D. BACZEWSKI, JOHN K. GAMBLE, INES MONTANO, MARTIN RUDOLPH, ERIK NIELSEN, MALCOLM
CARROLL, Sandia National Laboratories While gate electrode voltages largely define the potential landscape experienced by electrons in quantum dot
(QD) devices, mechanical strain also plays a role. Inhomogeneous strain established over the course of device fabrication, followed by mismatched contraction
under cooling to cryogenic temperatures, may significantly perturb this potential. A recent investigation by Thorbeck & Zimmerman [AIP Adv. 5, 087107
(2015)] suggests that unintentional QDs may form as a result of the latter thermal contraction mismatch mechanism. In this work, we investigate the effects
of inhomogeneous strain on QD tunnel barriers and other properties, from the perspective of QD and donor-based qubit performance. Through semiconductor
process simulation, we estimate the relative magnitude of strain established during fabrication as compared with thermal expansion coefficient mismatch.
Combining these predictions with multi-valley effective mass theory modeling of qubit characteristics, we identify whether strain effects may compel stricter
than expected constraints on device dimensions. Finally, we investigate the degree to which strain and charge disorder effects may be distinguished.
1 Sandiais a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for
the US Department of Energys National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
3:06PM H26.00004 Studying Si/SiGe disordered alloys within effective mass theory1 , JOHN
GAMBLE, Center for Computing Research, Sandia National Laboratories, INES MONTANO, MALCOLM S. CARROLL, Sandia National Laboratories, RICHARD
P. MULLER, Center for Computing Research, Sandia National Laboratories Si/SiGe is an attractive material system for electrostatically-defined quantum dot
qubits due to its high-quality crystalline quantum well interface. Modeling the properties of single-electron quantum dots in this system is complicated by the
presence of alloy disorder, which typically requires atomistic techniques in order to treat properly. Here, we use the NEMO-3D empirical tight binding code to
calibrate a multi-valley effective mass theory (MVEMT) to properly handle alloy disorder. The resulting MVEMT simulations give good insight into the essential
physics of alloy disorder, while being extremely computationally efficient and well-suited to determining statistical properties.
1 Sandiais a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for
the US Department of Energys National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
3:18PM H26.00005 Gate Induced Strain in Silicon MOS-based Tunnel Junction Devices , RYAN
STEIN, Joint Quantum Institute, University of Maryland, NEIL M. ZIMMERMAN, M.D. STEWART, National Institute of Standards and Technology The
coefficient of thermal expansion mismatch between typical MOS gate materials, such as Aluminum, and the underlying silicon substrate is capable of inducing
strain that modifies the local silicon conduction band. For quantum dot devices measured at low temperatures, the induced strain is strong enough to lead to
the formation of unintentional quantum dots and affect the tunnel coupling between dots. We investigate the role of gate-induced strain in quantum dot devices
by measuring the I-V characteristics of tunnel barriers at cryogenic temperatures fabricated with a variety of gate materials. We will discuss our results in the
context of exploiting these affects to simplify gate layouts or mitigating them in quantum dot devices.
3:30PM H26.00006 Interface induced spin-orbit interaction in silicon quantum dots and
prospects of scalability , RIFAT FERDOUS, Purdue University, USA, KOK WAI, The University of New South Wales, Sydney, Australia,
MENNO VELDHORST, Qutech, TU Delft, The Netherlands, JASON HWANG, HENRY YANG, The University of New South Wales, Sydney, Australia,
GERHARD KLIMECK, Purdue University, USA, ANDREW DZURAK, The University of New South Wales, Sydney, Australia, RAJIB RAHMAN, Purdue
University, USA A scalable quantum computing architecture requires reproducibility over key qubit properties, like resonance frequency, coherence time etc.
Randomness in these properties would necessitate individual knowledge of each qubit in a quantum computer. Spin qubits hosted in Silicon (Si) quantum
dots (QD) is promising as a potential building block for a large-scale quantum computer, because of their longer coherence times. The Stark shift of the
electron g-factor in these QDs has been used to selectively address multiple qubits. From atomistic tight-binding studies we investigated the effect of interface
non-ideality on the Stark shift of the g-factor in a Si QD. We find that based on the location of a monoatomic step at the interface with respect to the dot center
both the sign and magnitude of the Stark shift change. Thus the presence of interface steps in these devices will cause variability in electron g-factor and its
Stark shift based on the location of the qubit. This behavior will also cause varying sensitivity to charge noise from one qubit to another, which will randomize
the dephasing times T2 . This predicted device-to-device variability is experimentally observed recently in three qubits fabricated at a Si/Si02 interface, which
validates the issues discussed.
3:42PM H26.00007 Undoped strained germanium quantum wells towards spin qubits , GIORDANO
SCAPPUCCI1 , AMIR SAMMAK2 , LAREINE YEOH3 , DIEGO SABBAGH, QuTech / Kavli Institute of Nanoscience, Delft University of Technology, SONIA
CONESA-BOJ, Kavli Institute of Nanoscience, Delft University of Technology, SEBASTIAN KOLLING, Eindhoven University of Technology, PETER ZAUMSEIL,
GIOVANNI CAPELLINI4 , IHP Germanium is emerging as a promising material to implement spin qubits because of the key properties of high carrier mobility,
strong spin-orbit coupling, long spin coherence times and compatibility with silicon technology. We report the deposition of undoped strained Ge/SiGe quantum
wells of high structural quality in a reduced pressure chemical vapor deposition tool. Structural analysis of the Ge/SiGe heterostructures confirm sharp interfaces,
full relaxation of the virtual substrate, and coherent deposition of the strained quantum well. Furthermore, we will discuss architectures towards the development
of CMOS compatible spin qubits in laterally defined Ge quantum dots.
1
2
3
4
3:54PM H26.00008 Annealing shallow traps in electron beam irradiated high mobility metal-
oxide-silicon transistors , JIN-SUNG KIM, ALEXEI TYRYSHKIN, STEPHEN LYON, Princeton University, Department of Electrical Engineering
In metal-oxide-silicon (MOS) quantum devices, electron beam lithography (EBL) is known to create defects at the Si/SiO2 interface which can be catastrophic
for single electron control. Shallow traps (meV), which only manifest themselves at low temperature (4 K), are especially detrimental to quantum devices
but little is known about annealing them. In this work, we use electron spin resonance (ESR) to measure the density of shallow traps in two sets of high mobility
() MOS transistors. One set (=14,000 cm2 /Vs) was irradiated with an EBL dose (10 kV, 40C/cm2 ) and was subsequently annealed in forming gas while
the other remained unexposed (=23,000 cm2 /Vs). Our ESR data show that the forming gas anneal is sufficient to remove shallow traps generated by the
EBL dose over the measured shallow trap energy range (0.3-4 meV). We additionally fit these devices conductivity data to a percolation transition model and
extract a zero temperature percolation threshold density, n0 ( 91010 cm2 for both devices). We find that the extracted n0 agrees within 15% with our
lowest temperature (360 mK) ESR measurements, demonstrating agreement between two independent methods of evaluating the interface.
4:06PM H26.00009 Thermodynamic implications of 29 Si spin impurities on scalability of silicon-

based quantum computing1 , PAVEL LOUGOVSKI, NICHOLAS A. PETERS, Quantum Information Science Group, Oak Ridge National Lab
It is anticipated that 31 P donors in silicon have the potential for realizing scalable quantum processors in analogue to classical computer chips2 . In classical
computing, removing excess heat is a challenge that sets practical limits on performance. Here we consider what fundamental thermodynamic limits exist for
the P-donor quantum computer in isotopically enriched 28 Si. Specifically, we consider the effect of 31 P nuclear spin rotation on the nuclear spin dynamics of
the remaining 29 Si impurity atoms within a single-qubit gate volume. Our simulations show that a rotation of 31 P nuclear spin induces 29 Si nuclear spin
flipping resulting in an average energy decrease of the 29 Si nuclear spin bath. For a gate volume of 5 nm3 and 29 Si concentration of 800 PPM at 250K, the
average energy decrease per single qubit rotation is 4.741012 eV . This suggests that the scalability of 31 P-donor quantum computer will not be limited by
energy dissipation from single qubit control pulses into the 29 Si nuclear spin bath. Moreover, randomized single qubit rotation promises to be useful for cooling
the 29 Si nuclear spin bath.
1 Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle,
LLC, for the U. S. Department of Energy.
2 B. E. Kane, Nature 393, 133 (1998).
4:18PM H26.00010 Refinement of ultra-enriched silicon for quantum electronics , JOSHUA POMEROY,
National Institute of Standards and Technology, KEVIN DWYER, ARUNA RAMANAYAKA, KE TANG, HYUN-SOO KIM, Joint Quantum Institute, University
of Maryland, NIST TEAM, JQI TEAM Nano-electronic device fabrication in epitaxial layers of 28-Si enriched at NIST to 99.99998% has been hampered
by an unacceptable density of nitrogen, carbon and oxygen, while other contaminants are essentially absent. Highly enriched silicon is recognized as a critical
material for solid state quantum information by offering a semi-conductor vacuum yielding very long quantum coherence times. Our method of enriching
silicon uses ionization combined with magnetic field separation that can allow us to target specific enrichments and map out the fundamental dependence of
quantum coherence on the enrichment level. In recent months, process and equipment improvements have successively reduced the density of these deleterious
gasses, and this talk will provide an update of the current state of the purity and report on results from electrical test devices formed from this enriched silicon.
4:30PM H26.00011 UHV Ion Source for Highly Enriched and Purified 28 Si , KE TANG, K.J. DWYER,
HYUN-SOO KIM, A.N. RAMANAYAKA, J.M. POMEROY, National Institute of Standards and Technology In order to improve the chemical purity of highly
enriched 28 Si deposited for solid state quantum information, we have developed a NIST-made Ultra-High Vacuum (UHV) compatible ion source to replace our
traditional High-Vacuum (HV) Penning ion source. Highly enriched 28 Si is a critical material for quantum information since the reduced 29 Si nuclear spin allows
for much longer coherence (T2 ) times of qubits. We have successfully deposited epitaxial 28 Si films with enrichments up to 99.99998% (0.127ppm 29 Si) using
mass filtered ion beam deposition using natural abundance silane gas source. However, the chemical contamination levels of nitrogen, carbon and oxygen are
unsatisfactorily high in the films we have grown, most likely due to the poor vacuum in our HV ion source. In this talk, we will present the design, performance
and optimization of a new UHV ion source for this purpose.
4:42PM H26.00012 Low-temperature magnetotransport in Si/SiGe heterostructures on 300

mm Si wafers , GIORDANO SCAPPUCCI, L. YEOH, D. SABBAGH, A. SAMMAK, J. BOTER, G. DROULERS, N. KALHOR, D. BROUSSE, M.
VELDHORST, L. M. K. VANDERSYPEN, QuTech and Kavli Institute of Nanoscience, TU Delft, P.O. Box 5046, 2600 GA Delft, The Netherlands, N. THOMAS,
J. ROBERTS, R. PILLARISETTY, P. AMIN, H. C. GEORGE, K J SINGH, J S CLARKE, Components Research, Intel Corporation, 2501 NW 229th Ave, Hillsboro,
OR 97124, USA Undoped Si/SiGe heterostructures are a promising material stack for the development of spin qubits in silicon. To deploy a qubit into
high volume manufacturing in a quantum computer requires stringent control over substrate uniformity and quality. Electron mobility and valley splitting are
two key electrical metrics of substrate quality relevant for qubits. Here we present low-temperature magnetotransport measurements of strained Si quantum
wells with mobilities in excess of 100000 cm2 /Vs fabricated on 300 mm wafers within the framework of advanced semiconductor manufacturing. These results
are benchmarked against the results obtained in Si quantum wells deposited on 100 mm Si wafers in an academic research environment. To ensure rapid
progress in quantum wells quality we have implemented fast feedback loops from materials growth, to heterostructure FET fabrication, and low temperature
characterisation. On this topic we will present recent progress in developing a cryogenic platform for high-throughput magnetotransport measurements.
4:54PM H26.00013 Electronic structure of Si:P delta doped layer , CHIN-YI CHEN, Purdue University, Indiana,
US, FEDERICO MAZZOLA, JUSTIN W. WELLS, Department of Physics, Norwegian University of Science and Technology (NTNU), N-7491 Trondheim,
Norway, RAJIB RAHMAN, Purdue University, Indiana, US Densely doped Si:P delta layers are used to form many of the electronic components of qubit
devices patterned by Scanning Tunneling Microscope (STM) lithography. A variety of methods, ranging from ab-initio to empirical and from atomistic to
continuum, has been used to compute the band structures of such Si:P layers. However, the vastly varying results from these methods have not been verified
by experiments. Here, we compare atomistic tight-binding (TB) calculations of band structures of Si:P layers with angle resolved photoemission spectroscopy
(ARPES) measurements. The experimental data portrays a second set of gamma bands, in addition to the two typically predicted valley split gamma bands,
separated by around 215 meVs. Our calculations show that the existence of these additional gamma bands can be explained by an increase of the effective
dielectric constant to about 20. In addition, we study the non-parabolicity of the bands and spin splittings due to spin-orbit coupling.
5:06PM H26.00014 Significance of Accurate Electronic Structure Calculation Methods in De-

signing Silicon Donor Qubits , FAHD MOHIYADDIN, JACEK JAKOWSKI, JINGSONG HUANG, MILTON NANCE ERICSON, CHARLES
BRITTON, FRANKLIN CURTIS, EUGENE DUMITRESCU, BOBBY SUMPTER, TRAVIS HUMBLE, Quantum Computing Institute, Oak Ridge National Lab-
oratory Recent demonstrations of long-lived spin qubits with high control fidelity have enhanced the potential of silicon donors in quantum computing [1].
Verifying the design of prototype silicon qubit devices using computational models provides insight into their electrostatic potential landscape, donor electron
wave functions, and spin dynamics [2]. Here, we examine the sensitivity of device verification to the underlying electronic structure model used for the donor.
Within the context of a computational workflow, we observe a significant discrepancy in the amplitude of the donor wave function computed using density-
functional theory versus tight-binding methods for the case of doped silicon nanocrystals. While both methods can be used to match experimental values for
the hyperfine coupling, differences in the calculated electronic amplitude at the donor site suggest that more complicated interactions, e.g., electron-exchange,
may become unreliable. Hence, an accurate understanding of the donor wave function in the donor vicinity is critical to device design, as it serves as a handle
to vital parameters in donor based quantum computer architectures. [1] J. T. Muhonen et al., Nature Nanotechnology 9, 986-991(2014). [2] T. S. Humble et
al., Nanotechnology 27, 42(2016).

Session H27 FIAP: Optical, Laser and High Frequency Devices 290 - Jeff Naughton, Boston College
2:30PM H27.00001 Coupling effects in the modal emission of colloidal quantum dot microdisk
lasers.1 , EVAN LAFALCE, QINGJI ZHENG, Univ of Utah, CHUNHAO LIN, MARCUS SMITH, SIDNEY MALAK, JAEHAN JUNG, YOUNG YOON,
ZHIQUN LIN, VLADIMIR TSUKRUK, Georgia Tech University, Z. VALY VARDENY, Univ of Utah Solution-processed semiconductors such as colloidal
quantum dots (CQD) are particularly suited materials for monolithic fabrication of laser microstructures because of their ease of fabrication and compatibility
with conventional lithographic techniques. We use the functionality of core/alloyed-shell CQDs to fabricate microdisk lasers of variable size and study the
resulting whispering-gallery mode laser emission. In particular we study the effects of near-field coupling on resonant modes of pairs of these lasers with
sub-micrometer spacing. We demonstrate the occurrence of lasing modes that originate from the interaction between two such microdisks by means of varying
the spatial distribution and magnitude of the gain and loss in the coupled-pair. The transition from emission of modes localized on a single disk to those of
the interacting pair is accompanied by coalescence of eigen-frequencies and pump-induced turn-off of lasing, highlighting the role of parity-time symmetry and
exceptional point physics.
1 This work was funded by AFOSR through MURI grant RA 9550-14-1-0037.

2:42PM H27.00002 Enhancing optical communication with deep neural networks1 , SANJAYA LOHANI,
ERIN KNUTSON, Tulane Univ, SAM TKACH, SEAN HUVER, Deep Science AI, RYAN GLASSER, Tulane Univ, TULANE UNIVERSITY COLLABORATION,
DEEP SCIENCE AI COLLABORATION The spatial profile of optical modes may be altered such that they contain nonzero orbital angular momentum (OAM).
Laguerre-Gauss (LG) states of light have a helical wavefront and well-defined OAM, and have recently been shown to allow for larger information transfer rates
in optical communications as compared to using only Gaussian modes. A primary difficulty, however, is the accurate classification of different OAM optical
states, which contain different values of OAM, in the detection stage. The difficulty in this differentiation increases as larger degrees of OAM are used. Here
we show the performance of deep neural networks in the simultaneous classification of numerically generated, noisy, Laguerre-Gauss states with OAM value up
to 100 can reach near 100% accuracy. This method relies only on the intensity profile of the detected OAM states, avoiding bulky and difficult-to-implement
methods that are required to measure the phase profile of the modes in the receiver of the communication platform. This allows for a simplification in the
network design and an increase in performance when using states with large degrees of OAM. We anticipate that this approach will allow for significant advances
in the development of optical communication technologies.
1 We acknowledge funding from the Louisiana State Board of Regents and Northrop Grumman - NG NEXT
2:54PM H27.00003 A Low Temperature Co-fired Ceramics Manufactured Power Inductor

Based on A Ternary Hybrid Material System , YUNSONG XIE, Argonne national lab, RU CHEN, University of Delaware
Low temperature co-fired ceramics (LTCC) is one of the most important techniques to produce circuits with high working frequency, multi-functionality and
high integration. We have developed a methodology to enable a ternary hybrid material system being implemented into the LTCC manufacturing process. The
co-firing sintering process can be divided into a densification and cooling process. In this method, a successful ternary hybrid material densification process is
achieved by tuning the sintering profile of each material to match each other. The system integrity is maintained in the cooling process is obtained by develop
a strong bonding at the interfaces of each materials. As a demonstration, we have construct a power inductor device made of the ternary material system
including Ag, NiCuZn ferrite and non-magnetic ceramic. The power inductors well maintains its physical integrity after sintering. The microscopic images show
no obvious sign of cracks or structural deformation. More importantly, despite the bonding between the ferrite and ceramic is enhanced by non-magnetic element
diffusion, the undesired magnetic elements diffusion is effectively suppressed. The electric performance shows that the power handling capability is comparable
to the current state of art device.
3:06PM H27.00004 High Density Shielded MEA / Optrode Arrays , JEFF NAUGHTON, JUAN M. VARELA,
JOHN P. CHRISTIANSON, THOMAS C. CHILES, MICHAEL J. BURNS, MICHAEL J. NAUGHTON, Boston College We report on the development of a
novel, high density, locally-shielded neuroelectronic / optoelectronic array architecture, useful for bioelectronics and neurophysiology [1]. The device has been
used in real time to noninvasively couple to leech neurons, allowing for extracellular recording of synaptic activity in the form of spontaneous synapse firing in
pre- and post-synaptic somata. In addition, we show by subtly altering the architecture the ability for optical integration with the device that is, it can function
as both a local light delivery conduit and a recording electrode. We utilized this novel device to optically elicit and electrically record membrane currents in
HEK293 cells transfected with plasmids encoding ChR2-YFP (i.e. optogenetics). Finally, we show that the local (Faraday) shield is effective in isolating the
sensing area, so as to record only from cells in immediate proximity. This effective isolation or cross-talk suppression is important for moving closer to ground
truth measurements of neurons, critical to the development of valid spike sorting algorithms. [1] J.R. Naughton, et al., Front. Neurosci. 10, 252 (2016). doi:
10.3389/fnins.2016.00252 .
3:18PM H27.00005 Saturation of Refractive Index Modulation in Photosensitive Materials. ,

SERGIY MOKHOV, CREOL - the College of Optics and Photonics, Univ. of Central Florida Photosensitive materials such as photo-thermo-refractive (PTR)
glass are used in the fabrication of resonant reflective optical elements like volume Bragg gratings (VBG) for operation with high power laser beams. Fabrication
process consists of initial UV expose with periodically modulated intensity formed in holographic recording setup and the following thermal development of a
specimen converting imprinted expose pattern into refractive index modulation (RIM). Typical amplitude of RIM required for high reflectivity of narrow-band
VBG is a couple of hundreds of ppm (part per million), and it is developed in the regime of linear photosensitivity of glass. At high expose dosage the
photosensitivity saturates and refractive index change reaches a maximum value of approximately two thousands of ppm. Chirped Bragg gratings (CBG) with
linearly varying modulation period are used for stretching/compression of short laser pulses with wide spectral range. In this case, the amplitude of RIM should
be as large as possible since monochromatic spectral component reflects over short distance inside CBG. The amplitude of RIM at high dosages gains periodic
profile significantly distorted from sinusoidal one due to saturability of photosensitivity. We derived analytical expressions for the efficient amplitude of RIM
providing an actual resonant Bragg reflection for photosensitivity curves of hyperbolic and exponential shapes. These results are important for implementing
proper holographic recording procedures since high dosages require long recording times and lead to side effects such as increased material absorption.
3:30PM H27.00006 A SRF niobium cylindrical cavity with a large silicon nitride niobium-
coated membrane as one end-wall , LUIS MARTINEZ, ALESSANDRO CASTELLI, JACOB PATE, JOHNATHON THOMPSON, WILLIAM
DELMAS, JAY SHARPING, RAYMOND CHIAO, Univ of California - Merced, CHIAO TEAM, SHARPING TEAM The development of large silicon nitride
membranes and niobium film deposition techniques motivate new architectures in opto-mechanics and microwave devices that can exploit the extremely high Qs
obtainable with superconducting radio frequency (SRF) niobium cavities. We present a X-band SRF cylindrical cavity-membrane system in which one end-wall
of the cavity is replaced by a niobium coated centimeter-sized silicon nitride membrane. We report moderately high Q factors above 10 million. Experimental
results characterizing the system and potential future applications for such schemes in microwave devices and optomechanics are discussed.
3:42PM H27.00007 Frequency-tunable SRF cavities for microwave opto-mechanics , ALESSANDRO

CASTELLI, LUIS MARTINEZ, JACOB PATE, JOHNATHON THOMPSON, RAYMOND CHIAO, JAY SHARPING, Univ of California - Merced Three
dimensional SRF (Superconducting Radio Frequency) cavities are known for achieving high quality factors (Q=109 or higher) but suffer from limited frequency
tunability once fabricated and cooled to superconducting temperatures. Our end-wall design allows for numerous applications of cavity tuning at temperatures
as low as 40 millikelvin. Using a bimorphic piezoelectric transducer, we demonstrate approximately 15 MHz of resonance tunability for the TE011 mode at
cryogenic temperatures in a cylindrical reactor grade niobium (Nb) cavity (10% of the range at room temperature). This range doubles when using tunable
end-walls on both cavity ends. We report on techniques for improving the Q of multi-component cavities including the use of concave end-walls to reduce fields
near the cylinder ends and indium O-rings to reduce resistive losses at the gaps. Three-dimensional SRF cavities of this type have potential applications to
quantum information science, precision displacement metrology, and quantum electro-dynamics.
3:54PM H27.00008 Using Superconducting Microwave Resonators to Measure the Dielectric

Constant and Quality Factor of Ortho-Carborane-Capped Aluminum Nanoparticle Thin Films ,
JACOB BREWSTER, XANDER BENZIGER, PAUL JELLISS, DAVID WISBEY, Saint Louis University Incorporating nanomaterials into electronic devices
is an important challenge both commercially and for many areas of research. Lithographed superconducting microwave resonators (micro-resonators) are also
important in many applications including quantum information and microwave kinetic inductance detectors. We use niobium micro-resonators as a tool to study
thin films of ortho-carborane-capped aluminum nanoparticles. The thin films of nanoparticles were deposited in solution on micro-resonators and allowed to dry.
The micro-resonators with and without these deposited thin films were then cooled to 50 mK using an adiabatic demagnetization refrigerator and the quality
factor was measured using a vector network analyzer. By measuring the change in resonance frequency of covered and uncovered micro-resonators, the dielectric
constant of the deposited ortho-carborane-capped aluminum nanoparticles thin film was extracted. This method could be used to test the dielectric constant
and quality factor a wide variety of nanoparticle thin films.
4:06PM H27.00009 Methods of long-range holographic optical trapping1 , AARON YEVICK, ARGHA
MONDAL, DAVID GRIER, New York University Holographic techniques can create three-dimensional light fields which may be used, among many other
applications, for optical manipulation of micron-scale particles. This is achieved by a laser beam interacting with a phase-controlling spatial light modulator.
We investigate different optical configurations that may be used for projecting three-dimensional light fields as well as their limitations. We evaluate these
possibilities in the context of optical micromanipulation and tractor beams, traveling light fields that can pull microscopic objects towards its source.
1 NASA Grant NNX15AQ40H
4:18PM H27.00010 Spontaneous emission enhancement of colloidal perovskite nanocrystals. ,

ZHILI YANG, EDO WAKS, Univ of Maryland-College Park Halide perovskite semiconductors have emerged as prominent photovoltaic materials since their
high conversion efficiency and promising light emitting materials in optoelectronics. In particular, easy-to-fabricated colloidal perovskite nanocrystals based on
CsPbX3 quantum dots has been intensively investigated recently. Their luminescent wavelength could be tuned precisely by their chemical composition and size
of growth. This opens new applications including light-emitting diodes, optical amplifiers and lasing since their promising performance as emitters. However, this
potentially high-efficient emitter and gain material has not been fully investigated and realized in integrated photonic structures. Here we demonstrate Purcell
enhancement effect of CsPbBr3 perovskite nanocrystals by coupling to an optimized photonic crystal nanobeam cavity as a first crucial step towards realization
of integrated on-chip coherent light source with low energy consumption. We show clearly highly-enhanced photoluminescent spectrum and an averaged Purcell
enhancement factor of 2.9 is achieved when they are coupled to nanobeam photonic crystal cavities compared to the ones on unpatterned surface in our lifetime
measurement. Our success in enhancement of emission from CsPbX3 perovskite nanocrystals paves the way towards the realization of efficient light sources for
integrated optoelectronic devices with low energy consumption.
4:30PM H27.00011 Metal-Insulator-Metal Nanocoaxial Waveguides by Atomic Layer Depo-

sition (ALD)1 , Y. M. CALM, J. M. MERLO, B. E. CARTER, M. J. BURNS, K. KEMPA, M. J. NAUGHTON, Boston College The nanocoaxial
waveguide has demonstrated subwavelength confinement and routing of visible2 and NIR3 light. Confinement in a nanophotonic waveguide is achieved by choice
in geometry and in materials. Our interest in the coaxial geometry is two-fold: first, the fabrication is relatively straightforward; and second, the fundamental
mode has no cutoff, admitting the possibility of extreme confinement (given suitable materials). Our metal and insulator layers, grown by ALD, are Pt and
Al2 O3 , respectively, and we leverage the conformal nature of ALD to produce high aspect ratio nanocoaxes, which we have fabricated both in the plane (i.e.
horizontal) and normal to the plane (i.e. vertical) of the substrate using electron beam lithography. We perform optical transmission measurements with our
customized microscopes (widefield and nearfield scanning), and we characterize these structures further with various forms of metrology and other microscopies.
Experimental and computational progress towards increasing the coupling efficiency between radiation and guided modes is discussed.
1 This work is supported by the W. M. Keck Foundation.

2 J. Rybczynski et al., Appl. Phys. Lett. 90, 021104 (2007)
3 J. M. Merlo et al., Opt. Expr. 22, 14148 (2014)
4:42PM H27.00012 Observation and Analysis of Optical Gain in GeSn Waveguides at room
temperature , ZAIRUI LI, YUN ZHAO, Electro-Optics Program, University of Dayton, JAMES GALLAGHER, Department of Physics, Arizona State
University, JOHN KOUVETAKIS, Department of Chemistry and Biochemistry, Arizona State University, IMAD AGHA, JAY MATHEWS, Electro-Optics Program
and Department of Physics , University of Dayton, JOSE MENENDEZ, Department of Physics, Arizona State University CMOS-compatible optoelectronic
devices are an important area of research for the semiconductor industry. The development of Si-based lasers has potentials for optical interconnects and photonic
integrated circuits, is still a major challenge. The recent demonstration of lasing in GeSn waveguides at low temperature shows that these materials could be a
pathway. In this work, we present an observation of significant nonlinear optical emission from GeSn -on-Si waveguides operating at room temperature. We also
present a physical model for the emission in order to understand the effects of carrier generation and recombination in GeSn alloys. Experimentally, waveguides
were fabricated from GeSn films grown epitaxially on Si(100) substrates. After mirror polishes the facets, a 976nm wavelength solid-state laser optical-pump
was applied onto the waveguide at room temperature and the corresponding emission power was observed. The results show strong nonlinear dependence on
pump power, indicating optical gain. Since the emission is incoherent, we modeled the results as amplified spontaneous emission. Shockley-Read-Hall and
Auger recombination was considered, and we calculate the spontaneous emission spectrum, the optical gain in the material, and the total power emitted from
the waveguide.
4:54PM H27.00013 Spin-wave waveguides and optical magnonics in one-dimensional NiO

nanorods1 , YUAN-RON MA, National Dong Hwa University Recently, the antiferromagnetic magnon property of NiO has also attracted much
attention for use in magnonics, such as terahertz (THz) radiation, and magnetization control. However, apart from the studies mentioned above, there have
been no successful uses of NiO in magnonics, because it is difficult to perceive the spin waves and magnonic functions in various nanostructures. Here we
show the two-magnon (2M) THz spin-wave waveguides and optical magnonics in the one-dimensional (1D) NiO nanorods because the 1D morphology is more
applicable to nanoelectronics and nanodevices as well as waveguides. Their average length of 700 nm makes the 1D NiO nanorods the smallest spin-wave
waveguides. In addition, the polarized laser beam passing through the 1D NiO nanorods at various incident angles and at an applied alternating-current (AC)
magnetic field perpendicular to the growth direction of the 1D NiO nanorods can generate and interact with the spin waves in the 1D NiO nanorods. Due to
the magneto-optical Faraday effect (MOFE), the change in the Faraday intensity can show the 2M information in the 1D NiO nanorods. There are only two
MOFE results at various incident angles and AC magnetic fields, which represent the 2M-on and 2M-off states, and it is these states that give 1D NiO nanorods
very good potential for use in optical nano-magnonics.
1 Theauthor would like to thank the Ministry of Science & Technology of the Republic of China for their financial support of this research under Contract
No. MOST-103-2112-M-259-006-MY2.
5:06PM H27.00014 Development of thin semi-rigid coaxial cables as low-pass filter using bi-
layer structure in center conductors , AKIHIRO KUSHINO, Kurume University, YUSEI YAMAMOTO, TETSUYA OKUYAMA, National
Colleges of Technology, Kurume College, SOICHI KASAI, COAX CO. LTD. We have developed and evaluated thin semi-rigid coaxial cables as the noise filter
for readout in low temperature experiments. The cables reported have 0.86 mm outer diameters consisting of seamless outer conductor, polytetrafluoroethylene
(PTFE) dielectric, and center conductor made of superconducting niobium-titanium (NbTi). Each center conductor has surficial cladding made of normal
conductor in different thickness. We had reported that we can adjust attenuation magnitude and cut-off frequency of the semi-rigid cable in the range about
100 500 MHz by controlling cable length and/or thickness of cladding. We newly manufactured this type of low-pass filter cables using stainless-steel (SUS304)
as the material for cladding which has higher electrical resistivity than that of cupro-nickel (CuNi). It enables high filtering efficiency, i.e. large attenuation at
the same frequency, compared to those made of conventional CuNi-based low-pass-filter cables.
5:18PM H27.00015 Compact 1.5-GHz intra-burst repetition rate Yb-doped all-PM-fiber laser
system for ablation-cooled material removal , ONDER AKCAALAN, HAMIT KALAYCIOGLU, F. OMER ILDAY, Department
of Physics, Bilkent University, 06800 Ankara, Turkey Although fs fiber laser systems are powerful technologies for material and tissue processing, limited
ablation rates and high energy are drawbacks. Recently, we identified a new regime of laser-material interaction, ablation-cooled laser material removal, where
the repetition rate has to be high enough so that the targeted spot size cannot cool down substantially by heat conduction which scales down ablation threshold
by several orders of magnitude and reduces thermal effects to the bulk of the target. This opens the door to simplified laser systems for processing. In order to
exploit this regime in tissue processing, a compact all-PM-fiber laser amplifier system with an intra-burst repetition rate of 1.5 GHz is developed on a 40 x 65
cm platform. The system is able to produce bursts ranging from 20-ns to 65-ns duration with 20 uJ to 80 uJ total energy, respectively, and pulses with up to
2 uJ individual energy and burst repetition rate ranging from 25 kHz to 200 kHz. The seed signal is generated by a home-built all-normal dispersion oscillator
with 385 MHz repetition rate and converted to approximately 1.5 GHz by a multiplier. Amplified pulses are compressed to approximately 250-fs, the shortest
pulse width for burst-mode fiber laser systems known to date.

Session H28 FIAP: Semiconductor Processing and Devices for Application 291 - Todd Brintlinger,
Naval Research Laboratory
2:30PM H28.00001 Fabrication of Quench Condensed Thin Films Using an Integrated MEMS
Fab on a Chip , RICHARD LALLY, JEREMY REEVES, THOMAS STARK, LAWRENCE BARRETT, DAVID BISHOP, Boston Univ Atomic
calligraphy is a microelectromechanical systems (MEMS)-based dynamic stencil nanolithography technique. Integrating MEMS devices into a bonded stacked
array of three die provides a unique platform for conducting quench condensed thin film mesoscopic experiments. The atomic calligraphy Fab on a Chip process
incorporates metal film sources, electrostatic comb driven stencil plate, mass sensor, temperature sensor, and target surface into one multi-die assembly. Three
separate die are created using the PolyMUMPs process and are flip-chip bonded together. A die containing joule heated sources must be prepared with metal
for evaporation prior to assembly. A backside etch of the middle/central die exposes the moveable stencil plate allowing the flux to pass through the stencil from
the source die to the target die. The chip assembly is mounted in a cryogenic system at ultra-high vacuum for depositing extremely thin films down to single
layers of atoms across targeted electrodes. Experiments such as the effect of thin film alloys or added impurities on their superconductivity can be measured in
situ with this process.
2:42PM H28.00002 A MEMS Based Stencil Lithography Approach to Nanomanufacturing1 ,

LAWRENCE BARRETT, THOMAS STARK, Division of Material Science & Engineering, Boston University, JEREMY REEVES, Department of Electrical &
Computer Engineering, Boston University, RICHARD LALLY, DAVID BISHOP, Division of Material Science & Engineering, Boston University We have
developed a microelectromechanical systems (MEMS) based approach to nanomanufacturing called atomic calligraphy. Comb drive actuators position a stencil
with sub-nanometer precision and material is deposited through the stencil on to a substrate. The MEMS device is aligned to the substrate using piezoelectric
stages and capacitive and resistive measurements. Using the piezo stages in conjunction with the comb drive actuators, increases the writing range from the
range of the comb drive actuators (10 m) to the range of the piezo stages (5 cm) without sacrificing resolution. Among the advantages of this method is
its scalability. Thousands of MEMS devices can be used to write structures in parallel, and if the stencil on each device contains an array of structures, 106 to
108 structures can be fabricated in parallel. Because there is no wet processing, this technique can be used to fabricate structures on a wide range of materials
including many polymers. Arrays of optical metamaterials have been fabricated with this approach and characterized both with scanning electron microscopy
(SEM) and optical techniques.
1 This work is funded by the DARPA A2P Program.
2:54PM H28.00003 Wide actuation range cavity resonators based on MEMS , MICHAEL J. BURNS,
JUAN M. MERLO, LUKE DIMPERIO, MICHAEL J. NAUGHTON, Department of Physics, Boston College, Chestnut Hill, Massachusetts 02467, USA.
Color filters are an important component of current imaging research. One important approximation for color filtering was recently reported by Li, et al. [1].
Unfortunately, the principle employed does not allow the tuning of the cavity once it is fabricated. Here, we report a color filter by a different approach, using
MEMS with actuation range on the order of hundreds of nanometers in spectral filtering. The fabrication process is based on photolithography, making it an
easy to implement device. We show that the filtering area can be as large as 50 m2 , the actuation voltage on the order of several volts and the quality factor
of about Q=30. Additionally, the tuning wavelength / voltage ratio is measured, in some of the samples, as 10 nm/V along the actuation range. Several
applications are proposed, but we are particularly interested in the color filtering performance because of the wide range obtained. [1] Z. Li, et al. ACS Photonics
2, 183 (2016).
3:06PM H28.00004 Si nanostructures induced by ion-beam impact on SiO2 , CAMILLA FERREIRA DE

SA CODECO, Universidade Federal do Rio de Janeiro, SERGIO L.A. MELLO, Universidade Federal de Vicosa, GERMANO M. PENELLO, Universidade do
Estado do Rio de Janeiro, ANTONIO C. F. SANTOS, MARCELO M. SANTANNA, KRISHYNAN S. F. M. ARAUJO, Universidade Federal do Rio de Janeiro
Silicon oxide films are used in many fields due to its optical and electrical properties. One of its main applications includes the microelectronics industry,
where the silicon suboxide (SiOx) can be used as a precursor for synthesis of silicon nanocrystals. Here we explore a synthesis route for these nanocrystals based
on the impact of low energy ions in thin films of silicon dioxide. As the development of techniques for synthesis of nanostructures is continuous, it also becomes
necessary to develop, in parallel, nanoscale characterization techniques compatible with nanometric spatial resolution. The combination of synchrotron radiation
and Atomic Force Microscopy allows topographic imaging combined with nanometric infrared imaging and the measurement of IR spectra on chosen points on
the images, which provide information about the vibrational modes of the solid. Our sample is a 50 nm thick silicon dioxide layer grown on top of a Si bulk. In
this case we irradiate the thin film with a beam of Cs+ ions. It is possible to study the introduction of defects and disorder in the film by analyzing the changes
in the normal modes of vibration of Si-O-Si in the film and to observe the nanostructure synthesis of Si nanocrystals with heights of the order of 70 nm.
3:18PM H28.00005 Nonlinear Laser Lithography implementation for both normal and
anomalous laser induced periodic structuring. , IHOR PAVLOV, ONUR TOKEL, OZGUN YAVUZ, GHAITH MAKEY,
OMER ILDAY, Bilkent University, OMER ILDAY TEAM Laser Induced Periodic Surface Structuring (LIPSS) is one of the most prominent directions in
laser-material interaction due to both practical and theoretical importance, especially after the discovery of Nonlinear Laser Lithography (NLL) [1], which opens
new area for industrial application of LIPSS as an effective tool for controllable, highly ordered large area nanostructuring. LIPSS appear on the surface under
laser beam in the form of periodical lines. The LIPSS, that appear perpendicular to laser polarization are called normal, in contrast to anomalous LIPSS
appearing parallel to the polarization. Although, NLL technique was already demonstrated for normal and anomalous LIPSS separately, up to now, there is
no clear understanding of switching mechanism between these two modes. In presented paper we have shown that the mechanism relies on interplay between
two feedbacks: long range, low intensity dipole-like scattering of light along the surface, and short range, high intensity plasmon-polariton wave. For the first
time, we are able to create both types of LIPSS on the same surface by controlling these two feedbacks, obtaining highly-ordered large-area structured patterns
in both modes. [1] Oktem et al. Nature Photonics 7, 897, (2013)
3:30PM H28.00006 Monolithically integrated microfluidic channels in silicon for chip cooling ,
AHMET TURNALI, ONUR TOKEL, Bilkent University, TAHIR COLAKOGLU, MONA ZOLFAGHARI, Middle East Technical University, IHOR PAVLOV, Bilkent
University, ALPAN BEK, RASIT TURAN, Middle East Technical University, FATIH OMER ILDAY, Bilkent University The challenge in scaling chips and
increasing clock rates is mainly due to limitations in removing excess heat. In order to overcome the stubborn heat removal problem, air and liquid based cooling
with fans and metallic plates is used. However, these methods have low heat-removal efficiency and undesired thermal resistance. To solve these problems,
microfluidic cooling approaches are emerging, which exploit microchannels positioned on wafer surfaces. Here, we report a laser-based method, which enables
carving fully embedded microfluidic channels deep inside Si without damaging wafer surfaces. The method relies on our recent results[1], which enables creation
of structural modifications inside Si. Modified subsurface volumes are then chemically etched away with a custom etchant to create the microchannels inside
the chip. The microchannels carrying liquid coolant are then experimentally shown to cool Si chips, which is the first demonstration of monolithically-cooled
chips with in-chip microchannels. This constitutes a disruptive method that can facilitate multi-level integration of chips, and increased clock rates, and may
also lead to in-chip bio-applications. [1] Turnali et.al. Laser-driven self-organised functional 3D superstructures deep inside silicon, Nature (under review)
3:42PM H28.00007 Laser slicing of silicon wafers , ONUR TOKEL, AHMET TURNALI, Bilkent University, TAHIR CO-
LAKOGLU, Middle East Technical University, IHOR PAVLOV, Bilkent University, MONA ZOLFAGHARI BORRA, Middle East Technical University, GHAITH
MAKEY, Bilkent University, ALPAN BEK, RAIT TURAN, Middle East Technical University, FATIH OMER ILDAY, Bilkent University Functional electrical,
MEMS and solar-cell devices are fabricated on silicon through the highly successful and established lithography techniques. However, these methods are geared
towards processing from surface, are expensive, require masks, and in many cases involve multi-step procedures. Here, we present a new laser-slicing method
for creating thin-sliced (30 um) Si chips, which constitutes the first time Si wafers are sliced with lasers. We first exploit nonlinear interactions of a focused
laser in creating 1um-wide, wall-like structures fabricated in Si. These subsurface structures are then selectively etched to demonstrate a plethora of functional
elements and 3D architectures inside Si [1]. In particular, we demonstrate the first laser-carved through-Si vias for intra-chip interconnects, laser-sculpted
high-aspect-ratio micropillar arrays and thin-wafers for solar-cell applications, and micro-cantilevers for MEMS and biomedicine. This new method complements
available techniques by taking advantage of the bulk of Si in 3D, and can pave the way towards entirely new multilevel and multifunctional solar-cell and MEMS
devices. [1] Tokel et. al. Laser-driven self-organised functional 3D superstructures deep inside silicon, Nature (under review).
3:54PM H28.00008 Strategies for alignment and e-beam contact to buried atomic-precision
devices in Si , JONATHAN WYRICK, PRADEEP NAMBOODIRI, XIQIAO WANG, ROY MURRAY, JOSEPH HAGMANN, KAI LI, MICHAEL STEW-
ART, CURT RICHTER, RICHARD SILVER, National Institute of Standards and Technology STM based hydrogen lithography has proven to be a viable
route to fabrication of atomic-precision electronic devices. The strength of this technique is the ability to control the lateral placement of phosphorus atoms in
a single atomic layer of Si with sub-nanometer resolution. However, because of limitations in the rate at which a scanning probe can pattern a device, as well as
the ultimate size of contacts that can be fabricated (on the order of a micron in length), making electrical contact to STM fabricated devices encased in Si is
nontrivial. One commonly implemented solution to this challenge is to choose the exact location on a Si surface where a device is to be patterned by STM and
to design fiducials to aid in navigating the probe to that predetermined location. We present results from an alternate strategy for contacting buried devices
based on performing the STM lithography fabrication first, and determination of the buried structure location after the fact using topographically identifiable
STM fabricated fiducials. AFM, scanning capacitance, and peak force Kelvin microscopy as well as optical microscopy techniques are evaluated as a means for
device relocation and to quantify the comparative accuracy of these techniques.
4:06PM H28.00009 Characterization of reactive magnetron sputtering plasma during thin film
deposition. , RYLAN GORDON, HASITHA MAHABADUGE, Department of Chemistry, Physics and Astronomy, Georgia College & State University
Reactive magnetron sputtering is used extensively as a thin film deposition technique. During sputtering, a plasma is generated. The evolution of the plasma
dictates the thin film composition and structure. The residence time of a reactive gas molecule, the mean time it remains in the process chamber before being
pumped away also plays an important role in reactive sputtering. We simulated the residence time and partial pressure of the respective reactive gasses in
magnetron sputtering environment using Matlab. Using Optical Emission Spectroscopy we confirmed the trend in mean residence time of the reactive gasses.
The thin film properties of reactively sputtered aluminum-doped zinc oxide will be presented along with the correlation to the plasma properties during the
deposition.
4:18PM H28.00010 Domain-confined growth of hollow semiconductor nanocrystals indcued by

an electron beam , LUPING TANG, LONGBING HE, LITAO SUN, Southeast University Design and synthesis of hollow nanocrystals (NCs) have
been rapidly developed due to their large surface area, low density and high loading capacity. In this paper, we report a domain-confined growth of hollow
CdSeS NCs through both thermal treatments and electron beam irradiation on the templating CdSe/CdS NCs. We demonstrate that sublimation and regrowth
of the NCs can be well controlled by the heating temperature and beam irradiation. With a preformed thin carbon shell on the templating NCs, transformation
of the partically sublimated CdSe/CdS NCs into hollow CdSeS can also be restricted inside the shells inter space. Furthermore, the regrowth of hollow CdSeS
NCs is found to be sensitive to the volume ratio of the remained CdSe/CdS core to the carbon sphere. Only a certain portion of the CdSe/CdS cores can
be successfully converted into hollow NC structures. These physical manipulations of NCs indicate that the electron beam has unique superiority over other
techniques on farbication of nanostructures. Especially for individual NCs, such an ability of electron beams enables discrepant tailoring of their structures, and
thereby to some extent shed light on in-situ design and construction of NC based nanodevices.
4:30PM H28.00011 Magnetometry with Quartz Tuning Fork , LU CHEN, FAN YU, ZIJI XIANG, COLIN TINSMAN,
TOMO ASABA, BENJAMIN LAWSON, Department of Physics, University of Michigan, Ann Arbor, 450 Church Street, Ann Arbor, MI 48109, WEIDA WU,
Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, NJ 08854-8019, LU LI, Department of Physics, University of
Michigan, Ann Arbor, 450 Church Street, Ann Arbor, MI 48109 Quartz tuning forks are the driving force for the recent progress of atomic force microscopy.
As a high Q oscillator, it is potentially a frequency modulated cantilever for magnetometry. In our study, we developed a new method for mounting tuning forks.
With a bismuth single crystal attached to a free prong, the tuning fork device is driven by AC voltage and the responding current is measured at the same time.
We observed sharp resonance in both the magnitude and phase of current at temperature down to 0.35K. In magnetic field up to 10 T, the phase of current
1
shows quantum oscillations which are periodic with respect to B . The extracted Fermi surfaces are consistent with those of bismuth crystals.
4:42PM H28.00012 Influence of self-ordered Au nanoparticles on chemically textured Si sur-

faces with improved antireflection and hydrophobicity. , CHETAN SAINI, ARABINDA BARMAN, PhD student, MOHIT
KUMAR, Research Associate, B. SATPATI, Scientist G, T. SOM, ALOKE KANJILAL, Professor A facile approach to improve hydrophobicity of chemically
etched Si pyramids is presented by introducing Au nanoparticles (NPs). Initially, a clear transformation of pristine Si from hydrophilic to hydrophobic is established
by chemical texturing, and manifested by observing an increase in contact angle (CA) from 580 to 980 . X-ray diffraction studies reveal the evolution of a tensile
strain in microscale Si pyramids followed by the formation of conformal Au layers without showing any significant change in CA (960 ). However, the development
of Au NPs with additional self-ordered structures at the pyramid edges at 400 0 C gives a sharp rise in CA up to 1180 , while the underlying phenomenon has
been discussed in the light of a decrease in solid fractional surface area according to the Wenzel model. Detailed transmission electron microscopy investigations,
however, suggest that Au and Si are immiscible at the Au/Si interfaces. Moreover, a sharp reduction of specular reflectance, especially in the ultraviolet region
up to 0.4 % has been manifested from ultraviolet-visible spectroscopy and discussed in details.
4:54PM H28.00013 Film-Wafer Bonding for Thermal Studies of a Twist Si Grain Boundar ,
DONGCHAO XU, BO XIAO, HONGBO ZHAO, QING HAO, Univ of Arizona At the nanoscale, interfaces play an important role in suppressing the phonon
transport. A good example of such interfaces can be grain boundaries within a polycrystal [1]. In molecular dynamics simulations, the interfacial thermal
resistance of a grain boundary has a strong dependence on the misorientation between two grains [2,3]. Such dependence has been found on bonded identical
Al2O3 wafers with relative rotation, representing a twist grain boundary [4]. However, the measurements on similar twist Si grain boundaries are still lacking. In
this work, a 70-nm-thick Si thin film was hot pressed onto a Si wafer to represent a grain boundary. Such film-wafer bonding allowed better contact compared
with bonding between two rigid wafers. The obtained film-wafer interfacial thermal resistance was measured as a function of the rotation angle between the
film and the wafer. The results were further compared with the predictions in previous studies. References: [1] Cahill et al., J. Appl. Phys. 93, 793 (2003). [2]
Cao et al., J. Appl. Phys. 111, 053529 (2012). [3] Kimmer et al., Phys. Rev. B 75, 144105 (2007). [4] Tai et al., Appl. Phys. Lett. 102, 034101 (2013).
5:06PM H28.00014 Study of Damage and Recovery of Electron Irradiated Polyimide using
EPR and NMR Spectroscopy , SUNITA HUMAGAIN, The Graduate Center, CUNY and Hunter College, CUNY, JESSICA JHONSON,
PHILLIP STALLWORTH, Hunter College, CUNY, DANIEL ENGELHART, National Research Council at Air Force Research Lab, USA, ELENA PLIS, Assurance
Technology Corporation, USA, DALE FERGUSON, RUSSELL COOPER, RYAN HOFFMANN, Air Force Research Lab, Space Vehicles Division, USA, STEVE
GREENBAUM, The Graduate Center, CUNY and Hunter College, CUNY The main objective of this research is to probe radical concentrations in electron
irradiated polyimide (PI, Kapton ) R and to examine the impact on the electrical properties using EPR and NMR spectroscopy. PI is an electrical insulator used
in space missions as a thermal management blanketing material, it is therefore critical for spacecraft designers to understand the nature of electron transport
(electrical conductivity) within the bulk of the material. The recovery mechanism (radical evolution) of PI in vacuum, argon and air after having been subjected
to 90 KeV electron irradiation, was studied. The formation and subsequent exponential decay of the radical concentrations was recorded using EPR. This
signal decay agrees well with the recovery mechanism being probed by electrical conductivity measurements and implies a strong relation between the two. To
investigate the distribution of radicals in the polymer, 1 H NMR relaxation time (T1 ) were measured at 300MHz. Additional NMR experiments, in particular
13 C, were performed to search for direct evidence of structural defects.

Session H29 FIAP GIMS: Role of Measurements and Instrumentation in Advancing Industry
and Applied Physics 292 - Dave Seiler, Angie Hight-Walker, NIST
2:30PM H29.00001 With Great Measurements Come Great Results , KENT ROCHFORD, NIST Measure-
ments are the foundation for science and modern life. Technologies we take for granted every day depend on themcell phones, CAT scans, pharmaceuticals,
even sports equipment. Metrology, or measurement science, determines what industry can make reliably and what they cannot. At the National Institute of
Standards and Technology (NIST) we specialize in making world class measurements that an incredibly wide range of industries use to continually improve
their products computer chips with nanoscale components, atomic clocks that you can hold in your hand, lasers for both super-strong welds and delicate
eye surgeries. Think of all the key technologies developed over the last 100 years and better measurements, standards, or analysis techniques played a role in
making them possible. NIST works collaboratively with industry researchers on the advanced metrology for tomorrows technologies. A new kilogram based on
electromagnetic force, cars that weigh half as much but are just as strong, quantum computers, personalized medicine, single atom devices its all happening
in our labs now. This talk will focus on how metrology creates the future.
3:06PM H29.00002 New Measurement Technology Enables the Revolution in the Life Sciences
, JAMES HOLLENHORST, Agilent Technologies We are living through an unprecedented period of human history in which the mysteries of life are finally
being explained. After languishing for centuries as a descriptive science, biology has been transformed by a triumph of the reductionist approach. Follow the
molecules! We now understand the fundamental mechanisms of life at the molecular level; however, we are just at the beginning of unraveling the tremendous
complexity underlying even the simplest life forms. This revolution is driven by our advancing measurement capability which, in turn, is driven by exponential
advances in technology over the last 50 years. Borrowing ideas from the electronics industry, millions of measurements are done simultaneously, dropping the cost
of each measurement by many orders of magnitude. In this talk, I will give several examples of these measurement technologies, our advancing understanding
of life, and some of the exciting prospects for the future.
3:42PM H29.00003 Enabling Automotive Innovation: Tales from a Physicist in Industry ,

FREDERICK PINKERTON, Chemical and Materials Systems Lab, General Motors Research and Development Center Measurements and instrumentation
play an obvious and critical technical role in the automotive industry to assure compliance with government and industry standards such as emissions and fuel
economy. Less obvious and equally critical is the role they play in innovative materials for future transportation needs. In todays open innovation environment,
where research is distributed among industrial, academic, and government lab partners, the ability to capture, validate, and incorporate both internal and external
inventions combines a deep knowledge base and the research tools to evaluate advanced materials and processes. Examples of the impact of measurements and
instrumentation on internal, external, and shared research will be given from the experiences of the author and his research colleagues.
4:18PM H29.00004 Semiconductor Characterization: from Growth to Manufacturing , LUIGI

COLOMBO, Texas Instruments The successful growth and/or deposition of materials for any application require basic understanding of the materials physics
for a given device. At the beginning, the first and most obvious characterization tool is visual observation; this is particularly true for single crystal growth.
The characterization tools are usually prioritized in order of ease of measurement, and have become especially sophisticated as we have moved from the
characterization of macroscopic crystals and films to atomically thin materials and nanostructures. While a lot attention is devoted to characterization and
understanding of materials physics at the nano level, the characterization of single crystals as substrates or active components is still critically important. In
this presentation, I will review and discuss the basic materials characterization techniques used to get to the materials physics to bring crystals and thin films
from research to manufacturing in the fields of infrared detection, non-volatile memories, and transistors. Finally I will present and discuss metrology techniques
used to understand the physics and chemistry of atomically thin two-dimensional materials for future device applications.
4:54PM H29.00005 Look but dont touch: Spectroscopic ellipsometry advances materials re-
search and process monitoring , THOMAS TIWALD, J. A. Woollam Co. Spectroscopic ellipsometry is a non-contact, non-destructive
optical technique that can measure film thickness with a sub-nanometer precision, as well as the complex refractive index/dielectric function of films and sub-
strates. Ellipsometers measure the change in polarization of light as it reflects from (or transmits through) a sample. Sample properties are determined by fitting
the polarization information to models that are based on well-established scattering matrix theory and the Fresnel equations. Modern ellipsometers operate at
ultraviolet, visible IR and THz spectral ranges. Some instruments measure hundreds or even thousands of wavelengths simultaneously. Such instruments can
rapidly map film thickness and properties on wafers, photovoltaics and flat panel displays; as well as roll-to-roll coatings on metals, plastics and glass. They can
also monitor deposition, etching, annealing, electrochemistry, biomolecule adsorption/desorption in liquid environments and other dynamic processes. In recent
years, spectroscopic ellipsometers have been developed to measure all sixteen Mueller matrix elements, thus providing a complete description of a samples
polarization properties. Mueller matrix ellipsometry is used to characterize highly anisotropic samples, including gratings, nanopillars, and plasmonic structures;
and is also used routinely to measure critical dimensions on semiconductor devices. Examples of some these applications will be presented during the talk.
Session H30 DMP GMAG: Magnetism in 2D Materials I 293 - Diana Qiu, University of California, Berkeley
2:30PM H30.00001 Symmetry controlled optical and magnetic properties in 2D

antiferromagnets1 , DI XIAO, Carnegie Mellon Univ Layered magnets have emerged as a new focal point in current 2D material research
due to the possibility of hosting magnetism in their thin-film limit. In this talk, I will discuss some symmetry controlled properties of 2D antiferromagnets.
I will first show that magneto-optic effects can be generated and manipulated by controlling crystal symmetries through a gate voltage in layered collinear
antiferromagnets. I will then show that the intrinsic symmetry of honeycomb antiferromagnets also allows a magnon spin Nernst effect. These properties would
be useful for novel spintronic devices.
1 We acknowledge support from DoE BES, AFOSR, and NSF EFRI.
3:06PM H30.00002 Ferromagnetism in ultra-thin van der Waals materials1 , EFREN NAVARRO-
MORATALLA, Massachuusetts Institute of Technology, BEVIN HUANG, GENEVIEVE CLARK, University of Washington, DAHLIA KLEIN, Massachuusetts
Institute of Technology, RAN CHENG, Carnegie Mellon University, KYLE L. SEYLER, EMMA SCHMIDGALL, University of Washington, MICHAEL A.
MCGUIRE, Oak Ridge National Laboratory, DAVID H. COBDEN, University of Washington, WANG YAO, University of Hong Kong, DI XIAO, Carnegie Mellon
University, PABLO JARILLO-HERRERO, Massachuusetts Institute of Technology, XIAODONG XU, University of Washington The isolation of atomically-
thin crystalline layers with long-range magnetic order would open the door to new prospects in van der Waals heterostructures such as their use in spintronics.
Though local magnetic moments may be introduced in 2-D crystals via doping or defect engineering, the vast majority of these materials are intrinsically
non-magnetic. The family of the transition metal trihalides is an exception. We use the magneto-optical effect to study few-layer samples of a member in this
family: chromium triiodide (CrI3). We will report on our measurements of magnetization and Curie temperature, as well as the determination of the critical
behavior and universality class.
1 NSF DMR-1231319 (CIQM), Fundacion Ramon Areces
3:18PM H30.00003 Magneto-optical studies on an atomically-thin van der Waals ferromagnetic

semiconductor , BEVIN HUANG, GENEVIEVE CLARK, Univ of Washington, EFREN NAVARRO-MORATALLA, DAHLIA KLEIN, Massachusetts
Institute of Technology, RAN CHENG, Carnegie Mellon University, KYLE SEYLER, EMMA SCHMIDGALL, Univ of Washington, MICHAEL MCGUIRE, Oak
Ridge National Laboratory, DAVID COBDEN, Univ of Washington, WANG YAO, University of Hong Kong, DI XIAO, Carnegie Mellon University, PABLO
JARILLO-HERRERO, Massachusetts Institute of Technology, XIAODONG XU, Univ of Washington The increasing need for computational power and data
storage demands novel materials to improve existing technology. Ferromagnetic (FM) semiconductors are promising materials to simultaneously control charge
and spin ordering, and provide a method to electrically control spin-active devices. Atomically thin van der Waals materials exhibit a variety of technologically
relevant phenomena in a truly two-dimensional platform. Ferromagnetism or FM semiconductivity in 2D materials, however, has yet to be demonstrated. Recent
studies suggest the possible existence of 2D FM semiconductors in single-layer chromium trihalides. Here, we discuss our magneto-optical measurements on
chromium triiodide (CrI3 ) to determine its magnetic ordering as a function of layer thickness, magnetic field, and temperature.
3:30PM H30.00004 Magnetism and proximity effects in layered two-dimensional materials ,

DEVASHISH GOPALAN, SERGIO DE LA BARRERA, NATHAN DRUCKER, Carnegie Mellon University, AMANDA HAGLUND, DAVID MANDRUS, University
of Tennessee, Knoxville, BENJAMIN HUNT, Carnegie Mellon University, MANDRUS RESEARCH GROUP - UNIVERSITY OF TENNESSEE, KNOXVILLE
TEAM, HUNT LAB - CARNEGIE MELLON UNIVERSITY TEAM The versatility of layered van der Waals materials has allowed a study of diverse physical
phenomena in the two-dimensional limit. Furthermore, by means of proximity effects, one material can acquire the properties of an adjacent material by bringing
them in close contact. Despite these advances, magnetism in van der Waals materials has remained largely unexplored. Chromium silicon tritelluride (CrSiTe3 )
is a layered ferromagnetic semiconductor with a bulk Curie temperature (Tc ) of 33 K. Therefore, one can conceivably use CrSiTe3 and the proximity effect
to introduce long range magnetic order in graphene, which implicitly has a high mobility. Here, we report on progress in assembling mesoscopic devices of
CrSiTe3 as well as proximity devices based on graphene/ CrSiTe3 heterostructures. Results from magneto-transport measurements and Kerr microscopy will be
discussed.
3:42PM H30.00005 Tuning Magnetism by Excessive Cr in Cr1+x Te2 Single Crystals1 , GUIXIN
CAO, QIANG ZHANG, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA, MATTHIAS FRONTZEK,
Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA, WILLIAM PHELAN, JOHN DITUSA, RONGYING
JIN, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA Layered transition-metal dichalcogenides exhibit
various interesting electronic and magnetic properties. CrTe2 is one of such compounds that is a ferromagnetic (FM) metal below 310 K. We report experimental
investigations on the electrical transport and magnetic properties of single-crystalline Cr1+x Te2 with the extra Cr(x = 0.16, 0.23) located between the CrTe2
layers. Measurements of magnetization along both the ab-plane and c-axis indicate that the insertion of Cr between layers switches the easy FM direction from
the ab-plane to the c-axis and lowers Curie temperature, TC , when compared to the stoichiometric case (x = 0). Interestingly, both TC and the electrical
conductivity increase with increasing x, suggesting a variation of the electronic structure with x. This is further confirmed by the low-temperature specific heat,
which reveals a larger electronic contribution at higher x
1 This work was supported by DoE through DE-SC0012432 and the LA Board of Regents.
3:54PM H30.00006 Intrinsic magnetic behavior in CrSiTe3 monolayers1 , MEHRSHAD MEHBOUDI, Univ of
Arkansas-Fayetteville, KYUNGWHA PARK, Virginia Tech, SALVADOR BARRAZA-LOPEZ, Univ of Arkansas-Fayetteville Intrinsic magnetic two-dimensional
semiconductors have great potential in nano-electronics and spintronic devices. In this talk, we investigate CrSiTe3 monolayers, a promising 2D materials which
has magnetic behavior according to previous studies [1]. We will verify the magnetic behavior, and complement it with additional results. References: [1] N.
Sivadas et al., Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers, Physical Review B, vol. 91, pp. 235425, 2015.
1 MM and SBL are funded by an Early Career Grant from the DOE (SC0016139) and NSF-XSEDE (TG-PHY090002)
4:06PM H30.00007 Cleavable magnetic materials: CrTe3 and CrCl3 1 , MICHAEL MCGUIRE, JIAQIANG
YAN, VALENTINO COOPER, OVIDIU GARLEA, BRIAN SALES, Oak Ridge National Laboratory Two dimensional magnetic materials are needed for
engineering enhanced functionality into van der Waals heterostructures. Here we describe two easily cleavable materials relevant to such research: CrTe3 and
CrCl3 . Experimental results include the field and temperature dependent crystallographic and magnetic properties and analysis of elastic and inelastic neutron
scattering data. CrTe3 contains lozenge shaped Cr4 tetramers and TeTe bonding. We see evidence of strong intra-tetramer exchange as well as significant
long range magnetic interactions. CrCl3 is an antiferromagnet (TN = 17 K) with a honeycomb lattice of Cr. We find that the magnetic order develops in two
steps. Due to the low magnetic anisotropy, the 3 Bohr magneton moments on Cr can be fully polarized in any direction with magnetic fields of less than 5 kOe,
making this compound particularly interesting for devices incorporating magnetic proximity effects.
1 Thiswork was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division and
Scientific User Facilities Division.
4:18PM H30.00008 Observing the magnetic phase transition in a quasi-2D material: Fe3 GeTe2
, ZHENG GAI, QIANG ZOU, CNMS, Oak Ridge National Laboratory, ZHIMING WU, CNMS, Oak Ridge National Laboratory, Xiamen University, JIEYU YI,
CNMS, Oak Ridge National Laboratory, University of Tennessee, Knoxville, RAMA VASUDEVAN, CNMS, Oak Ridge National Laboratory, DAVID MANDRUS,
University of Tennessee, Knoxville, UNIVERSITY OF TENNESSEE, KNOXVILLE COLLABORATION, XIAMEN UNIVERSITY COLLABORATION, OAK
RIDGE NATIONAL LABORATORY COLLABORATION As a quasi-2D magnetic material, Fe3 GeTe2 was recently found having an antiferromagnetic ground
state at low temperature but showing competition between antiferromagnetic and ferromagnetic states above 152K. The ferromagnetic ab layers of Fe3 GeTe2
actually order antiferromagnetically along the c-axis below 152 K. The complicated phase transitions, the competition between phases and the evolution of the
anitiferromagnetic phase were confirmed using in-situ variable temperature magnetic force microscopy. Fe3 GeTe2 shares many common features with pnictide
superconductors and may be a promising system in which to search f or unconventional superconductivity. This research was conducted at the Center for
Nanophase Materials Sciences, which is a DOE Office of Science User Facility.
4:30PM H30.00009 Magnetism in atomically thin quasi two-dimensional materials: Renormal-

ized spin wave theory , ZHENGLU LI, TING CAO, STEVEN G. LOUIE, Department of Physics, University of California at Berkeley and Materials
Sciences Division, Lawrence Berkeley National Laboratory In this work, we apply renormalized spin wave theory to the magnetic behavior of atomically
thin two-dimensional crystals. We find that magnon-magnon interaction plays an important role in renormalizing the magnetic transition temperature, and the
magnetic behavior is largely dependent on the magnetic anisotropy and the thickness of the crystal in the two-dimensional limit. Our method is applicable to
general magnetic crystals with input spin interaction parameters mapped out from either ab initio calculations or extracted from experiments. This work was
supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, and by the National Science
Foundation. Computational resources have been provided by NERSC and XSEDE.
4:42PM H30.00010 Anomalous Hall effect and magnetic orderings in nano-thick V5 S8 , JINGJING
NIU, QINGQING JI, BAOMIN YAN, MINGQIANG LI, PENG GAO, ZHONGFAN LIU, YANFENG ZHANG, DAPENG YU, XIAOSONG WU, Peking Univ
The rise of graphene marks the advent of two-dimensional atomic crystals, which have exhibited a cornucopia of intriguing properties, such as the integer and
fractional quantum Hall effects, valley Hall effect, charge density waves and superconductivity, to name a few. Yet, magnetism, a property of extreme importance
in both science and technology, remains elusive. There is a paramount need for magnetic two-dimensional crystals. Here we show that nano-thick V5 S8 is
ferromagnetic at low temperatures. In particular, we employ the anomalous Hall effect, combined with magnetoresistance, to probe the magnetic ordering in
V5 S8 down to 3.2 nm. With decreasing thickness, a transition from antiferromagnetism to ferromagnetism is evident. The results represents a significant step
toward magnetic two-dimensional crystals.
4:54PM H30.00011 Structural and electronic phase transitions in ferromagnetic monolayer

VS2 induced by charge doping , NANNAN LUO, Department of Physics, Tsinghua University, CHEN SI, School of Materials Science
and Engineering, Beihang University, WHENHUI DUAN, Department of Physics, Tsinghua University Among the known transition metal dichalcogenides
(TMDs), monolayer VS2 has attracted particular interest because of its intrinsic ferromagnetism and promising applications as a high-performance functional
nonomaterial. Here, using first-principles calculations, we study the electronic and structural phase transitions in the monolayer VS2 induced by charge doping.
At the ground state, monolayer VS2 is stabilized in the 2H phase, being a bipolar magnetic semiconductor (BMS) whose valence and conduction states near
the Fermi level carry opposite spin polarization. With the increase of hole doping concentration, VS2 will first experience an electronic phase transition from a
BMS to a half metal, followed by a 2H-to-1T structural phase transition which concomitantly results in another electronic phase transition from the half metal
to a normal metal. However, the electron doping can only induce the BMS-to-half metal electronic transition but will not trigger the structural phase transition.
The completely different effects of electron and hole doping on the structural phase transition can be well explained by the energy band diagrams of VS2 . These
results clearly establish the potential for VS2 utilization in innovative phase-change electronic and spintronic devices.
5:06PM H30.00012 Experimental exploration of magnetism in ultrathin M2 P2 X6 flakes , CHENG

GONG, YANG XIA, WEI BAO, YUAN WANG, XIANG ZHANG, University of California, Berkeley Transition metal phosphorus chalcogenides M2 P2 X6 (M
= Mn, Ni, Fe, etc.; X = S, Se, Te, etc.) constitute a large family of van der Waals materials that possess rich magnetic phases. We systematically studied the
magnetic behaviors of ultrathin M2 P2 X6 flakes. We found that magnetism in thin layers is suppressed, revealing a strong dimensionality effect. Our work unveils
the dominant physics that controls the magnetic behavior in vdW layers, which can guide the design of magnetic vdW layers, heterostructures, and superlattics.
5:18PM H30.00013 Ising-type Magnetic Ordering in few-layer FePS3 , JAE-UNG LEE, Sogang University,
SUNGMIN LEE, Institute for Basic Science (IBS), Seoul National University, JI HOON RYOO, Seoul National University, SOONMIN KANG, Institute for
Basic Science (IBS), Seoul National University, TAE YUN KIM, PILKWANG KIM, CHEOL-HWAN PARK, Seoul National University, JE-GEUN PARK, Institute
for Basic Science (IBS), Seoul National University, HYEONSIK CHEONG, Sogang University Magnetic ordering in two-dimensional materials is important
both in fundamental science and application. However, two-dimensional material with intrinsic magnetism has not been investigated much. We present the
observation of intrinsic antiferromagnetic ordering in the two-dimensional limit. Transition metal phosphorus trisulfides (MPS3) are a new class of layered
materials. Some of the bulk MPS3 materials (FePS3 , MnPS3 and NiPS3 ) exhibit antiferromagnetic phase transitions at low temperature. By using mechanical
exfoliation, we prepared mono- and few-layer FePS3 samples. We monitored the Raman peaks that arise from zone folding due to antiferromagnetic ordering
below the transition temperature. We observed an Ising-type antiferromagnetic ordering in FePS3 down to the mono-layer. The transition temperature is almost
independent of the thickness from bulk to the monolayer with 118 K. This implies that the interlayer interaction has little effect on the antiferromagnetic
ordering in few-layer FePS3 .

Session H31 DCMP DMP: Properties of Bilayer Graphene 294 - Cory Cress, US Naval Research Laboratory
2:30PM H31.00001 Observation of even denominator fractional quantum hall states in dual
gated bilayer graphene heterostructures , ALEXANDER ZIBROV, CARLOS KOMETTER,, Department of Physics, University of
California, Santa Barbara CA 93106, TAKASHI TANIGUCHI,, KENJI WATANABE,, Advanced materials laboratory, National institute for Materials Science,
Tsukuba, Ibaraki, 305-0044, Japan, MICHAEL ZALATEL, Station Q, Microsoft Research, Santa Barbara, California, 93106-6105, USA, ANDREA YOUNG,
Department of Physics, University of California, Santa Barbara CA 93106 We report multi-terminal magneto-capacitance measurements of bilayer graphene
(BLG) devices in which the BLG is successively enapsulated in both hBN and few-layer graphite gates. Due to the resulting dramatic increase in sample quality,
we observe a rich sequence of FQH states with denominators as large as 11. In addition, we observe robust even denominator states at = 5/2, -1/2, 3/2 and,
7/2). We find the thermodynamic gap of the = 3/2 state to be 3/2 = 4 K at B = 14 T, considerably larger than has been observed for even-denominator
states in other experimental systems. Measuring the full capacitance matrix, we determine the layer polarization and identify both single- and multi-component
regions within the quasi-degenerate space of spin, valley, and orbital quantum number. We find that the even denominator states occur in fully single component
regimes, supporting their interpretation as nonabelian, Pfaffian ground states. The ease of tuning valley degeneracy in our dual gated geometry further allows
us to explore level crossings between states of differing valley polarization.
2:42PM H31.00002 Excitonic Superfluid Phase in Double Bilayer Graphene Heterostructure1

, JIA LI, Columbia University, TAKASHI TANIGUCHI, KENJI WATANABE, National Institute for Materials Science, JAMES HONE, CORY DEAN, Columbia
University Spatially indirect excitons can be created when an electron and a hole, confined to separate layers of a double quantum well system, bind to form
a composite Boson. Because there is no recombination pathway such excitons are long lived making them accessible to transport studies. With the ability to
independently tune both the intralayer charge density and interlayer elecron-hole separation, graphene-Boron Nitride (BN) heterostructures provides access to
the low-density, strongly interacting regime where a BEC-like phase transition into a superfluid ground state is anticipated. We observed the exciton condensate

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APS March Meeting 2017

New Orleans, Louisiana

8:12AM A1.00002 Automatic high-throughput screening of colloidal crystals using machine

1 Funding from ONR (MURI N00014-13-1-0635)

1 Funding from ONR (MURI N00014-13-1-0635)

1 Funding from ONR (MURI N00014-13-1-0635)

10:36AM A1.00012 A Computational Framework for Automation of Point Defect Calculations

1 National Renewable Energy Laboratory, Golden, Colorado 80401

Monday, March 13, 2017 8:00AM - 10:48AM

8:48AM A2.00005 Interplay of quantum oscillations and ferromagnetism in magnetic topolog-

9:00AM A2.00006 Logarithmic voltage bias dependence in ferromagnetic two-dimensional

1 US DOE DE-SC0014335; Moore Found. GBMF4860; F. Seitz MRL

9:48AM A2.00010 Spin-orbit torque in two dimensional antiferromagnetic topological

10:12AM A2.00012 Quantum Anomalous Hall Insulator in Asymmetrically Functionalized

1 Supported by NSF through MRSEC DMR-1121252

Monday, March 13, 2017 8:00AM - 11:00AM

8:36AM A3.00004 Non-classical nucleation theory in colloidal fluids: Kinetically persistent

1 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada

1 NSF-DMR (No. 1460637) and NSF-OIA (No. 1430280)

9:48AM A3.00010 The effects of interfacial polarization on long-range interaction between

1 Department of Materials Science and Engineering

10:24AM A3.00013 Probing the hydrophobic interaction using high-resolution frequency-

10:36AM A3.00014 Wetting in flatland: Complex interfacial transitions at inhomogeneous

10:48AM A3.00015 Cooperative Activated Transport of Dilute Penetrants in Viscous Molec-

Monday, March 13, 2017 8:00AM - 10:36AM

9:12AM A4.00005 Spectral Decomposition of Entropy Production in Acto-Myosin Gels , ALEXAN-

9:36AM A4.00007 Broken Detailed Balance of Filament Dynamics in Active Networks . ,

9:48AM A4.00008 Mechanical properties of dynamic microtubule networks1 , MEGAN VALENTINE,

1 DMR-0847685, DMR-1551095, DMR-1420736, K25GM110486, R01GM104976, R01GM033787

10:12AM A4.00010 Molecular crowding at microtubule plus-ends acts as a physical barrier

Monday, March 13, 2017 8:00AM - 10:48AM

1 Internal RD funds provided by Ursa Analytics, Inc.

10:00AM A5.00007 Determination of in vivo regulation kinetics of small non-coding RNA in

Monday, March 13, 2017 8:00AM - 11:00AM

8:36AM A6.00002 Quantifying Spatiotemporal Patterns in the Expansion of Twitching Bac-

9:12AM A6.00005 Motility-induced bacterial pattern formation in multi-species bacterial

1 These authors contributed equally

9:24AM A6.00006 Collective Motion in Bacterial Populations with Mixed Phenotypic

10:00AM A6.00009 Phase separation dynamics explains Myxococcus xanthus aggregation ,

Monday, March 13, 2017 8:00AM - 11:00AM

9:12AM A7.00005 Parameters Free Computational Characterization of Defects in Transition

10:00AM A7.00009 Massively Parallel Real-Time TDDFT Simulations of Electronic Stopping

10:48AM A7.00013 Computational studies of the 2D self-assembly of bacterial microcompart-

Monday, March 13, 2017 8:00AM - 11:00AM

1 Work supported by ANR under grant number ANR-15-CE29-0003-01.

8:48AM A8.00005 Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond

1 Swedish e-Science Research Centre (SeRC)

9:12AM A8.00007 Fully self-consistent Fermi-orbital self-interaction correction in density-

9:48AM A8.00010 Investigation into the inadequacy of cRPA in reproducing screening in

10:12AM A8.00012 Systematic method to improve first principle calculations of materials

10:24AM A8.00013 Multielectron Effects in High Harmonic Generation: A Time-Dependent

Monday, March 13, 2017 8:00AM - 11:00AM

8:36AM A9.00002 Multi-Scale Structure of Coacervates formed by Oppositely Charged

9:12AM A9.00003 Network Confinement and Heterogeneity Slows Nanoparticle Diffusion in

1 ACS/PRF 54028-ND7, NSF/MWN DMR-1210379

1 NSF DMR 1608614

9:48AM A9.00006 Statistical Mechanical Theory of Coupled Slow Dynamics in Glassy

10:12AM A9.00008 High Rate Micromechanical Behavior of Grafted Polymer Nanoparticle

10:36AM A9.00010 Direct Measurement of Crazing Mechanics in Polystyrene Thin Films:

1 We acknowledge the financial support of Michelin

Monday, March 13, 2017 8:00AM - 11:00AM

8:12AM A10.00002 Coarse grained MD simulations of a fracture of filler-filled polymer

8:24AM A10.00003 Controllable Reconfiguration of Polymer-grafted Nanoparticle Networks