BerryPI (tutorial 1)

Tutorial 1: Spontaneous polarization in BaTiO

3
(approx. 20 mins)
For the calculation of spontaneous polarization of BaTiO
3
two structures has been chosen. One is
tetragonal noncentrosy!!etric (la!b"a1)# where the ato!s were "isplace" fro! the e$uilibriu!
centrosy!!etric positions in % "irection# an" another structure is a centrosy!!etric structure
(la!b"a&).
1 Case lambda1 (non-entros!mmetri)
'e begin with the noncentrosy!!etric structure# since it has the lowest sy!!etry.
1.& (opy the tutorial files to your local "irectory
$ cp -r ~/group/tutorials-BerryPI/tutorial1 ~/tutorials-BerryPI/tutorial1
1.1 (hange the current "irectory to ~/tutorials-BerryPI/tutorial1/lambda1
1.) Perfor! 'I*+), initialization
$ init_lapw -b -vxc 13 -ecut - -num! "3# -r!max
-ere ./0c 13. stan"s for PB*112 as the e0change correlation functional..ecut 3. !eans the
separation energy of 3 4y has been chosen to separate core electron fro! /alance electron. 5nu!,
)3&. !eans that )3& , points has been chosen in Brillouin zone which generates 333 size ,!esh in
the sy!!etric Brillouin zone. .r,!a0 3. in"icates that the pro"uct between the s!allest !uffin tin
ra"ius an" the 67!a0 was chosen as 3 for tutorial purposes.
1.3 *0ecute 'I*+), 8(F calculation in or"er to obtain the selfconsistent electron "ensity.

$ run_lapw
I!portant9 :o not use iterati/e "iagonalization (it switch) "uring the 8(F cycle. This can lea" to
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BerryPI (tutorial 1)
incorrect polarization /alue.
1.; 4un BerryPI

$ berrypi -p$$pwd% -!&&
-ere 5p<(pw")= !eans that BerryPI progra! is running for the case (BaTiO3) locate" in the current
"irectory. 5,39393= !eans the calculation is being "one using 333 ,!esh in the full Brillouin zone
with a total of )13 , points.
+ote9 ,!esh in BerryPI shoul" not necessarily be i"entical to that use" in the 8(F cycle
1.> Once the calculation is co!plete" ta,e a note of the polarization /alues
---P'()*I+),I'- I- ./m/" 0'* 1# to "2 P3)45/"PI *)-65---
,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
---P'()*I+),I'- I- ./m/" 0'* 1-1 to 812 P3)45/"PI *)-65---
,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
-ere three total polarization /alues correspon"s to ?# @ an" % co!ponents of polarization# respecti/ely.
+ote9 The total polarization has been reporte" twice for "ifferent pi wrapping approaches.
2 Case lambda0
The ato!s are brought in centrosy!!etric arrange!ent in or"er to co!pare its polarization with the
noncentrosy!!etric structure.
).1 (opy all files fro! la!b"a1 to la!b"a& "irectory

$ cp 9 ::/lambda#
).) (hange the current "irectory to la!b"a&
$ cd ::/lambda#
).3 4e!o/e the lambda1:struct file.
$ rm lambda1:struct
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BerryPI (tutorial 1)
).; 4ena!e all lambda1:9 files to lambda#:9 files with
$ rename_;iles lambda1 lambda#
).> 4estore original ,!esh ta,ing into account the sy!!etry
$ x !gen
with )3& ,points (shifte")
).3 Initialize the electron "ensity accor"ing to the new structure

$ x dstart
).A 4un stan"ar" 8(F cycle.
$ run_lapw
).B 4un BerryPI
$ berrypi -p$$pwd% -!&&
).C Once the calculation is co!plete" the results will be printe" li,e this
---P'()*I+),I'- I- ./m/" 0'* 1# to "2 P3)45/"PI *)-65---
,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
---P'()*I+),I'- I- ./m/" 0'* 1-1 to 812 P3)45/"PI *)-65---
,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
3 Spontaneous polarization
(alculation of 8pontaneous Polarization using the % co!ponents of polarizations obtaine" in la!b"a1
an" la!b"a&.The spontaneous polarization is "efine" as the "ifference in the polarization between the
centrosy!!etric (la!b"a1) an" noncentrosy!!etric (la!b"a&) structures.
P_s< P_=$lambda1%- P_=$lambda#%<
____________ - ___________ < ____________ ./m/"
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BerryPI (tutorial 1)
(hec, whether the "ifferent wrappings affect the resultD -ere only % co!ponents of polarization
is consi"ere" because the ato!s in noncentrosy!!etric structure are "isplace" only in % "irection
relati/e to the centrosy!!etric structure
The obtaine" spontaneous polarization /alue can be co!pare" to the e0peri!ental spontaneous
polarization of &.)3 (E!F) G1H an" other :FT /alues of &.)) &.)C (E!F) G)3H.
G1H -.-. 'ie"er Phys. 4e/.# CC (1C>>)# p. 1131
G)H I. Fechner# 8. Ostanin# I. Iertig Phys. 4e/. B# AA ()&&B)# p. &C;11)
G3H J.J. 'ang# F.@. Ieng# ?.K. Ia# I.?. ?u# L.K. (hen J. 2ppl. Phys.# 1&B ()&1&)# p. &3;1&A
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