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Oct. 31

Study on momentum density in magnetic semiconductor MnTe
by positron annihilation
N.Amrane and M. Benkraouda
United Arab Emirates University Faculty of Science


Abstract--- Electron and positron
charge densities are calculated as
a function of position in the unit
cell for MnTe. Wave functions are
derived from pseudopotential
band structure calculations and
the independent particle
approximation (IPM), respectively,
for the electrons and the
positrons. It is observed that the
positron density is maximum in
the open interstices and is
excluded not only, from the ion
cores but also to a considerable
degree from the valence bonds.
Electron-positron momentum
densities are calculated for
(001,110) planes. The results are
used to analyze the positron
effects in MnTe.

Keywords: band structure,
positron charge density,
momentum density.

I. INTRODUCTION

The family of manganese
chalcogenides (MnS, MnSe, MnTe)
and pnictides (MnP, MnAs, MnSb) is of
great experimental and theoretical
interest because of the
nonstandardmagnetic and electronic
behaviour of these materials (Allen
era1 1977, Motizuki and Katoh 1984,
Neitzel and Barner 1985). Zinc-blende
(ZB) MnTe is a prototype of an fcc
Heisenberg system with strongly
dominating antiferromagnetic
nearestneighbour interactions. While
bulk grown crystals of MnTe exhibit the
hexagonal NiAs crystal structure [1], by
nonequilibrium growth techniques like
molecular beam epitaxy (MBE) single
crystals of MnTe can be synthesized
also in the ZB phase [2].
In previous works, mainly
epilayers of ZB MnTe [3,4] and
superlattices containing MnTe layers
with a thickness of several monolayers
(MLs) [4, 5] were investigated.
Recently, new heterostructures have
been developed in which fractional
MLs of magnetic ions are introduced
digitally within a semiconductor
quantum well [6]. These structures are
of special interest due to the possibility
to tailor the spin splitting in addition to
the electronic eigenstates [6,7].
Recently several calculations were
done for the ground-state properties
of MnTe. The present study extends
these investigations of the electronic
structure of MnTe using positrons. The
investigation of the electronic structure
of solids using positrons occupies a
place of increasing importance in solid
state physics [8,9]. The recent growth
in positron studies of defect trapping in
semiconductors [10,11,12,13] suggests
the desirability of an improved
theoretical understanding of the
annihilation parameters for such
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systems. Although there has been
some attempt to study the behavior of
the positron wave function in
compound semiconductors
[14,15,16,17] , so far no calculation
has been reported on the angular
correlation of positron annihilation
radiation (ACPAR) lineshapes for
MnTe. This has prompted us to take
up such a calculation.
The theoretical calculations of
the lineshapes are carried out
employing the pseudopotential band
model for the computation of the
electron wave function. The positron
wave function is evaluated under
the point core approximation ( the
independent particle model) . The
crystal potential experienced by a
positron differs from that experienced
by an electron. Since we assume that
there is at most one positron in the
crystal at any time, there are no
positron-positron interactions, i-e.
exchange or corrections. Thus positron
potential results from a part due to the
nuclei and another part due to the
electrons, both components being
purely coulombic in nature.
The density functional theory
(DFT) combined with the local density
approximation (LDA) or with the
generalized gradient approximation
(GGA) [ 18,19,20] is one of the most
efficient methods for electron-structure
calculations, it has also been used for
positrons states in bulk metals in order
to determine the momentum
distribution of the annihilating positron-
electron pairs [21]. However those
calculations are technically difficult and
computationally time consuming. It is
well known that electronic structure
based on the DFT calculations
underestimates the band gaps by as
much as 50-100%. The LDA, also
overestimates the positron annihilation
rate in the low-momentum regime, thus
giving rise to shorter positron lifetimes
than the experimental values.
Moreover, the LDA overestimates the
cohesive energy in electronic structure
calculations, for reasons connected
with the shape of the correlation hole
close to the nucleus. The empirical
methods [22,23,24], while simple in
nature , and with the drawback that a
large number of fitting parameters are
required , are very accurate and
produce electronic and positronic wave
functions that are in good agreement
with experiments. This approach was
encouraged by the work of Jarlborg et
al who discovered that the empirical
pseudopotentials gave a better
agreement with the experimental
electronic structures than the first-
principles calculations [25].
We remark, at this point, that
while a positron in a solid state is a
part of the system with important
many-body interactions, the quantum
independent model (IPM) is often very
useful. Positron annihilation techniques
have resulted in very useful
information on the electron behavior
in semiconductors and alloys . The
positron initially with a large energy (1
MeV) rapidly loses energy in the
sample mostly through ionization and
excitation processes, when the
positron is in thermal equilibrium with
the sample, annihilation occurs with a
valence electron yielding two

rays.
The positron lifetime measurements
yield information [26] on the electron
density at the position of the positron.
In addition, the angular correlation of
the two -rays resulting from the most
probable decay process can be
measured. The two photons arising
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from the annihilation are nearly
collinear because of the conservation
of momentum. Since these photons
are created by positron annihilation
with electrons in a solid and the
momentum distribution of the photons
thus corresponds to that of the
electrons, this gives information on
the momentum distribution of the
annihilating positron-electron pair .
There have been experimental
investigations on several
semiconductors, among them are
GaN, AlN [14], this work provides
the complementary theoretical data
to show the power of the
independent particle approximation.
In the case of metals or alloys,
the LCW folding theorem [27] applied
to the positron annihilation is well
known to give a powerful means of
sampling the occupied states and
gives direct information of the
geometry of the Fermi surfaces. For
semiconductors, however, it is not
clear what kind of information could be
obtained, one may expect by analogy
with metals to obtain the geometry of
the occupied k-space, namely the first
Brillouin zone. Experimental results
in this approach are not yet
reported for semiconductors. In order
to investigate the electronic states of
bonds, we applied the LCW theorem to
the positron annihilation. The details of
calculations are described in section
2 of the present paper. The results for
MnTe are discussed in section 3.



II-FORMALISM

In the independent particle
approximation the probability of
annihilation of the electron-positron
pair with momentum p is given by:


2
.
) exp( ) ( ) ( ) (

o v = I
O
n
occ
k
n
d i const r pr r r p
k
..(1)

where
k n
v is the Bloch wave function of
the valence electron with wave vector k
in the n-th band, and o is the Bloch
wave function of the thermalized
positron . The integration is performed
over the whole volume of the crystal
and the summation is taken over the
occupied electronic states. By
assuming that the positron is fully
thermalized, we regard p as the
momentum of the valence electron.
The counting rate measured by the
standard parallel slit apparatus is
proportional to
) , , ( ) , (
z y x z y x
p p p dp p p I = I

(2)
We define the function ) ( N p by folding
) (p I with respect to all reciprocal lattice
vectors G as follows:

+ =
G
G p p ) ( ) ( N
.(3)



We have exactly



r r r G p k k p
k
d V U d const N
n
2
2
) ( ) (
1
) ( ) (

O
O
+ o =
(4)
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Where
k n
U and V are the periodic parts of
the wave function of valence electron and
positron, respectively, and the r-integration
is performed over the unit cell with volume
O .
In the folded function ) ( N p , each k -point
in the momentum space occupied by the
electrons is mapped by the o -function in
the weight of the electron-positron overlap
in their densities. Corresponding to the
experimental condition, ) ( N p is one
dimensionally integrated along the
direction towards a fixed detector of

-
rays as
) , , ( ) , (
z y x z y x
p p p N dp p p N

=
..(5)
the mapping of the ) p , p ( N
z x
on the
y x
p p
plane gives an information of the occupied
k -space .
If the positron wave function is
assumed to be constant (namely a uniform
distribution of positrons ), we obtain the
exact geometry of the occupied k -space
along the direction of integration, namely
the projection of the first Brillouin zone,
for semiconductors the real non-uniform
distribution of positrons deforms the
geometry, according to the weight of the
electron-positron overlap .
For the calculation of the weight
function, we adopted the pseudo-potential
method, where the periodic parts
k n
U and
) ( V r are expanded in terms of the plane
waves,
) exp( C ) (
n
Rr r
R
k
i U

=
..(6)
for valence electrons

=
G
) (i ) D( V Gr G r exp ) (
(7)
for positrons , Where Rs and Gs are the
reciprocal lattice vectors . The weight
function is expressed as follows :






(8)
the s )' ( C
n
R
k
and s )' ( D G were determined
in the following energy band calculations .

The object of each band structure
calculation, be it for an electron or a
positron, is to solve the Schrdinger
equation for a crystal potential V(r) ,
For the valence electrons we have
) ( ) ( r r
k k n n
E H v = v
.(9)
pseudo
V
m
p
H + =
2
2
.(10)

where the
pseudo
V is the empirical pseudo-
potential determined by Kobayashi [32] .
The form factors used in our calculations
were taken from [33].

For the positron we have
) ( ) ( r r o = o E H
.(11)


(12)

vionic core +
V
valence electrons, where
the Vionic core is the crystal ionic
potential given by

(r)=
) (
j i
t R r

i j
v
(13)

Here, in the point core approximation we
adopted
r
Ze
V
2
) ( = r
.(14)
and the potential due to the valence
electrons is

V valence
electrons = (15)
G' G k' k
'
nk
2
2
) ( ) ( ) ( )C ' ( ) ( ) (
1
+ +
o =
O

G G' R R r r r
R' R G G
k k
D D C d V U
n n

p
r' - r
r r' d ) (
e
2
V
m
p
H + =
2
2

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The density of the valence electrons
) (r p

is evaluated by using ) (
n
r
k
v as
2
) ( 2 ) (

v = p
n k
nk
r r
.. (16)
The wave function of the fully thermalized
positron o is given, in good
approximation, by the wave function
0 k , 1 n = =
o , i.e. the wave function at the
bottom of the positron energy band.
The two-photon momentum density ) (
2
p

p
for positron annihilation is given, in the
IPM, by:
2
3
,
2
) ( ) exp( ) ( ) ( r pr r k p o v n = p

nk
k n
n
i d
(17)
where ) k (
n
n is the occupation number
equal to 1 for the occupied states and zero
for the empty states. For a periodic
potential at zero temperature Eq. (17) will
be reduced to:
) ( ) ( ) ( ) (
2
,
,
2
G k p G k p o n = p

k n G
k n n
A
.(18)
where ) ( A
k , n
G are the Fourier coefficients
of the positron-electron wave function
product.
It is usual to perform a Lock-Crisp-West
(LCW) zone folding [27] of the various
extended zone components of
) (p p
into
the first Brillouin zone, thus forming the
zone-reduced momentum density:
) ( ) (

+ p =
i
G
k n
i
G p
..(19)
where
i
G is the i-th reciprocal lattice
vector defined within the first Brillouin
zone . Using Blocks theorem, ) k ( n can be
described as:
2
, ,
) ( ) ( ) ( ) (

o v u = r r r d E E const k n
k n k n
n
F
.(20)
where EF is the Fermi energy and
) (
,k n F
E E u
is a step function as follows :

>
s
= u
k n F
k n F
k n F
E E
E E
E E
,
,
,
0
1
) (
(21)
For the metallic material , the two photon
momentum distribution exhibits breaks at
the Fermi momentum p=k and also another
at p=k+G.
However, in the long slit angular
correlation experiment one measures a
component of the pair momentum density
as given by:
y x z
dp dp p N ) ( ) (
2
p

p =
.. (22)

It contains two sets of information. The
sharp breaks in ) p , p ( N
y x
reveal the
topology and size of the Fermi surface (FS)
while the shape of
) , (
y x
p p N
reflects more
details of the wave functions of the
electron and the positron. The parameters
used for this calculation are listed in table
1, the calculated Fourier coefficients of the
valence charge densities for MnTe are
given in table 2.

III-RESULTS

In the first step of our calculations, we
have computed the Fourier coefficients of
the valence charge densities using the
empirical pseudopotential method (EPM).
This method has been proved to be largely
sufficient to describe qualitatively the
realistic charge densities. As input, we
have introduced the form factors (the
symmetric and anti-symmetric parts) and
the lattice constant for MnTe. The resulting
Fourier coefficients are used to generate
the corresponding positron wave function
using the IPM.
The positron band structure for
MnTe is displayed in figure 1, we note the
astonishing similarity with its electron
counterpart, with the exception that the
positron energy spectrum does not exhibit
a band gap. This is consistent with the fact
that these bands are all conduction bands.
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An oversimplified explanation of this
similarity has been presented elsewhere
[28], in terms of the electron and positron
potential. The calculated positron charge
densities in the (110) plane and along the
<111> direction are displayed in Figures
(2a ,2b), it is seen that the positron is
located in the interstitial region and that the
probability is low around the positions of
the nuclei. The positron is repelled by the
positively charged atomic cores and tend to
move in the interstitial regions. The
maximum of the charge is located at the
tetrahedral site. From a quantitative point
of view, there is a difference of charge in
the interstitial regions, the positron
distribution is more pronounced in the
neighborhood of the Te anion than in that
of the Mn cation. These differences in
profiles are immediately attributable to the
cell which contains the larger valence and
the larger ion core. We are considering the
implications of this in regard to the
propensity for positron trapping and the
anisotropies that might be expected in the
momentum densities for both free and
trapped positron states. We should point
out that the good agreement of the band
structure and charge densities were used as
an indication of both the convergence of
our computational procedure and the
correctness of the pseudopotential
approach using the adjusted form factors,
these latter as well as the lattice constant
have been adjusted to the experimental
data before the calculations.
Let us now discuss the results of
the calculated 2D-electron-positron
momentum density for MnTe, obtained by
integration of the appropriate plane along
the <110> and <001> directions (Figures 3
and 4), the first obvious observation is that
the profiles exhibit marked departures from
simple inverted parabola, suggesting that
for MnTe the electrons behave as nearly
free (NFE). At the low momentum region,
the profile along the <001> direction is
seen to be flat as observed in Ge and Si
[29]. Compared to this, the profile along
the <110> direction is sharply peaked.
However, the valleys and dips observed in
( ) p p
for MnTe are very shallow as
compared with those of Si and Ge. This
fact clearly tells us that the momentum
dependence of
( ) p p
is very much
different between elemental and compound
semiconductors. In the case of Si, the
symmetry is
7
h
O
which contains 48
symmetry operations including glide and
screw, in the case of MnTe, the symmetry
is lowered from
7
h
O
to
2
d
T
: the two atoms
in each unit cell are in-equivalent and the
number of symmetry operations thus
decreases from 48 to 24. Since the glide
and the screw operations are not included
in this space group, this crystal is
symmorphic. It is emphasized that the
symmetry lowering from Oh to Td revives
some of the bands which are annihilation
inactive in the case of Si. If this symmetry
lowering effect is large enough, the ratio in
the annihilation rate of the [110] line to the
[001] one becomes small since the bands
become annihilation active for both ridge
[110] and valley [001] lines. From the
calculations performed by Saito et al. [30]
in GaAs, it was found that the contribution
of these revived bands to the annihilation
rate is small. The sharp peaking along the
<110> direction and the flatness of the
peak along the <001> direction could also
be understood in terms of the contribution
of and * orbitals to the ideal sp3
hybrid ones. Since the electronic
configuration of Manganese is [Ar] 4s23d5
and that of Tellerium is [Kr]5s2p44d10 the
interaction between second neighbour
bonds is equivalent to a antibonding
interaction between neighbouring atoms.
The explanations are in good agreement
with an earlier analysis based on group
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Oct. 31
theory [8].
The calculated electron-positron
momentum density (contour maps and
birds eye view of reconstructed 3D
momentum space density) in the (110-
001) plane is displayed in Figs. 5(a) and
5(b). There is a good agreement in the
qualitative feature between our results and
experimental data obtained by Berko and
co-workers for carbon [31], one can notice
that there is a continuous contribution, i.e.
there is no break, thus all the bands are
full. The contribution to the electron-
positron momentum density are at various
p=k+G. In case of elemental
semiconductors like Si, a set of bonding
electrons is composed of 3p electrons, the
distortion is expected to be observed since
both of the 2p and 3p set of electrons
possess a perfect point symmetry. But it
can be seen that for MnTe, the degree of
distortion is smaller than in Si. Compared
to this result, the number of contour lines
is smaller and the space between the
contour lines is wider in MnTe system.
Figure 6 gives the calculated LCW
folded distribution for MnTe. The
momentum distribution in the extended
zone scheme is represented by n(k) in the
reduced zone scheme. We can deduce from
the map that the electronic structure
consists entirely of full valence bands,
since the amplitude variation in the LCW
folded data is merely constant.
TABLE 1: THE ADJUSTED SYMMETRIC AND ANTISYMMETRIC FORM FACTORS (IN RY), AND
THE LATTICE CONSTANT AO (IN ATOMIC UNITS) FOR MNTE USED IN THESE CALCULATIONS.
TABLE I.
compound Adjusted
lattice
constant ao
Experimental
lattice
constant
ao [33]
Adjusted form
factors
Experimental
form factors
[34]
MnTe 6.3278826 6.3198220 Vs(3)=-0.20011
Vs(8)=0.00473
Vs(11)=0.07342
Va(3)=0.14135
Va(4)=0.08659
Va(11)=0.01801
Vs(3)=-0.19886
Vs(8)=0.00398
Vs(11)=0.06598
Va(3)=0.13987
Va(4)=0.08095
Va(11)=0.01455

TABLE 2: THE CALCULATED FOURIER COEFFICIENTS OF THE VALENCE CHARGE DENSITIES
FOR MNTE

G(
a
2t
)
Fourier coefficients (e/)
for MnTe
000
111
220
311
222
400
331
8.0000 0.0000
0.2487 -0.4398
0.0484 0.0339
-0.0289 -0.0219
0.0000 -0.1498
0.0000 0.0342
-0.0122 0.0078

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IV.CONCLUSION

In the present paper we have
reported positronic distributions for
MnTe calculated within the
pseudopotential formalism and
employing the independent particle
model (IPM).These distributions are
found to be strongly influenced by the
actual symmetry of the orbitals taking
part in bonding, therefore, it is expected
that the positron-annihilation technique
is an effective tool and a sensitive
microscopic probe of semiconductors;
we have shown that by performing the
electron-positron momentum densities,
a deep insight into the electronic
properties can be achieved. More
importantly, because of its relatively
few assumptions, the present theory
yields a reliable single-particle
description of positron annihilation. As a
consequence it represents an excellent
starting point for a systematic many-
particle description of the process.




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Figure 2a
20 40 60 80 100
-15
-10
-5
0
5
10
15
20


E
n
e
r
g
y

(
e
V
)
K points
I X W L I K X
Positronic Band structure MnTe
3.6
2.9 2.3
1.6
1.6
2.3
2.9
3.6
3.6 4.2
4.2
4.9
4.9
4.2
4.2
5.5
5.5
4.9
4.9
6.1
6.1
-0.4 -0.2 0.0 0.2 0.4
-0.4
-0.2
0.0
0.2
0.4
P
o
s
i
t
i
o
n

(
a
r
b
.
u
n
i
t
s
)
Position (arb. units)
MnTe
-0.4 -0.2 0.0 0.2 0.4
1
2
3
4
5
6
7
8


P
o
s
i
t
r
o
n

c
h
a
r
g
e

d
e
n
s
i
t
y

(
a
r
b
.
u
n
i
t
s
)
Atomic position (at.units)
Mn
Te
MnTe

Figure 1: Positron energy band structure along principal
symmetry lines for MnTe
Figure 2a: The thermalized positron charge density in MnTe at the
1
I point along >111< direction.

0 20 40 60 80
0
20
40
60
80
100


M
o
m
e
n
t
u
m

d
e
n
s
i
t
y

(
a
r
b
.

u
n
i
t
s
)
angle (mrad)
MnTe
<001> direction

Figure 2b: The thermalized positron charge density in
MnTe at
1
I point in the (110) plane.

Figure 3: The integrated electron-positron
momentum density in MnTe along the >001<
direction.

IJASCSE Vol 1, Issue 3, 2012

www.ijascse.in Page 11

Oct. 31































0 20 40 60 80 100 120
0
10
20
30
40
50
60
70


M
o
m
e
n
t
u
m

d
e
n
s
i
t
y

(
a
r
b
.

u
n
i
t
s
)
Angle (mrad)
<110> direction
MnTe

0.073
0.15
0.22
0.29
0.37
0.44
0.51
0.59
0.66
10 20 30 40 50 60 70 80
20
40
60
80
100
120
A
n
g
l
e

(
m
r
a
d
)
Angle (mrad)
(001-110) plane MnTe

Figure 4: The integrated electron-positron
momentum density in MnTe along the >110<
direction.

Figure 5a: The calculated electron -positron
momentum densities for MnTe in the (001-110)
plane Contour maps
10
20
30
40
50
60
70
80
20
40
60
80
100
120
A
n
g
l
e

(
m
r
a
d
)
A
n
g
le
(m
ra
d
)

2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2.3
2 4 6 8 10 12 14 16 18 20
5
10
15
20
25
30
P
y

(
m
r
a
d
)
P
x
(mrad)
MnTe

Figure 5b: The calculated electron -positron
momentum densities for MnTe in the (001-110)
plane birds eye view
Figure 6: The calculated electron-positron
momentum density after LCW folding in MnTe.