Computational Materials Science 39 (2007) 580–586

www.elsevier.com/locate/commatsci

Ab initio study of structural and electronic properties of

III-arsenide binary compounds
Rashid Ahmed a,*, S. Javad Hashemifar b, Hadi Akbarzadeh b,
Maqsood Ahmed a, Fazal-e-Aleem a
a
Centre for High Energy Physics, University of the Punjab, Lahore 54590, Pakistan
b
Departments of Physics, Isfahan University of Technology, 84156 Isfahan, Iran

Received 22 April 2006; received in revised form 17 August 2006; accepted 17 August 2006

Abstract

A density-functional theory study of structural and electronic properties of III-arsenide compounds BAs, AlAs, GaAs and InAs, is
presented. For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA)
have been used to calculate theoretical lattice parameters, bulk modulus, its pressure derivative, and cohesive energy. The electronic band
structure of these compounds have been calculated by using the above two approximations as well as another form of GGA, proposed by
Engel and Vosko (GGA-EV). The results obtained for structural and electronic properties are compared with experimental data and
other computational work. It has been found that the energy bands with all these approximations are similar except band gap values.
It has also been found that our results with LDA, GGA and GGA-EV are in good agreement with other computational work wherever
these are available. Our results in general are also in agreement with the experimental values.
Ó 2006 Elsevier B.V. All rights reserved.

Keywords: WIEN2k; Density functional theory; Electronic band structure; Semiconductor compounds; III–V Compounds; FP-LAPW; Bandgap

1. Introduction
III–V Compound semiconductors provide good basis for
many established commercial and new technological appli-
cations in electronic and optoelectronic devices, such as light
emitting diodes, photo detectors, lasers, modulators, inte-
grated circuits and filters. III-Arsenide compounds belong
to a family of common-anion III–V semiconductors. These
compounds have the widest range of energy gaps apart from
III-nitrides [1]. Under normal conditions, these compounds
crystallize in the zincblende structure [2]. Boron arsenide and
Aluminum arsenide are indirect band gap semiconductors,
while Gallium arsenide and Indium arsenide are direct band
gap semiconductors. Boron arsenide has resemblance with
silicon electronically [3] and is an alternate to GaN as a wide
*
Corresponding author. Tel.: +92 42 9231137; fax: +92 42 9231253.
E-mail address: rasofi@hotmail.com (R. Ahmed).
gap partner for alloying with AlAs and GaAs [4]. Boron
arsenide due to strong covalent character possesses a pecu-
liar behavior compared to other III–V compounds [5]. In
literature, very little experimental and theoretical work has
been reported about the structural and electronic properties
of this compound. Similarly Gallium arsenide, another
member of this series, due to its direct band gap and having
a higher saturated electron velocity as well as higher electron
mobility, has wide applications, especially where the reliabil-
ity is a major concern. AlAs, GaAs and InAs are fundamen-
tal to a wide variety of optoelectronic heterojunction
systems. This includes short period super-lattices (GaAs)m/
(AlAs)n and (InAs)n/(GaAs)m [6], bulk alloys such as
AlxGa1xAs and InxGa1xAs [7], epitaxial alloy films on
GaAs, InxGa1xAs/GaAs quantum dots and GaAs-embed-
ded InAs quantum dots [8].
The operating characteristics of these electronic
and optoelectronic devices depend not only on material

0927-0256/$ - see front matter Ó 2006 Elsevier B.V. All rights reserved.
doi:10.1016/j.commatsci.2006.08.014
 R. Ahmed et al. / Computational Materials Science 39 (2007) 580–586 581

engineering at a practical level, it also demands clear
understanding of the properties of materials, and the
fundamental science behind these properties. Owing to
their technological significance, it is important to know
different properties of these semiconductor compounds.
Theoretical investigations as well as experimental research
is therefore of vital interest to all those working in this area
of research.
Theoretically, III-arsenide compounds have been
studied by employing different approaches; from pheno-
menological methods such as k Æ p theory or empirical
pseudo-potentials methods [8] to atomistic ab initio meth-
ods, such as the full-potential linear augmented plane wave
(FP-LAPW) method within local-density approximation
(LDA) or generalized gradient approximation (GGA)
and pseudo-potential methods [9]. The electronic structure
is rarely predicted theoretically with GGA-EV. Compre-
hensive study of structural and electronic properties of
III-arsenide series is therefore elusive.
In this work, calculations of various structural and
electronic properties, like cohesive energy, bulk modulus,
pressure derivative etc., have been performed using
ground-state total energy calculation approach of the sys-
tem. These calculations provide a one stop shop for funda-
mental understanding of the structural and electronic
properties of the III-arsenide compounds. An in-depth

Table 1
0
The lattice parameter (a), Volume (V), bulk modulus (B), its pressure derivative (B ) and cohesive energy per unit cell (Ecoh) of BAs, AlAs, GaAs and InAs
compounds
0
Compounds Method a (Å) V (a.u.)3 B (GPa) B ECoh (eV)
BAs
Present work FP-LDA 4.741 179.795 147.5 4.216 11.303
FP-GGA 4.817 188.563 131.2 4.179 09.463
Experiment 4.777 [25] 3.984 [29]
Other calculations FP-LDA 4.743 [39] 152 [39] 3.65 [39]
FP-GGA 4.812 [39] 133 [39] 3.75 [39]
FP-GGA 4.784 [9] 137 [9] 3.49 [9]
HF 4.828 [30] 162 [30] – 5.497 [36]
HF 4.83 [41] 149 [41] – 5.6 [41]
AlAs
Present work FP-LDA 5.633 301.526 75.1 4.512 08.962
FP-GGA 5.734 317.988 66.5 4.184 07.494
Experiment 5.620 [25] 82.0 [29] 4.182 [29] 07.70 [35]
5.661 [26] 77.3 [1]
Other calculations PP-LDA 5.614 [28] 74.7 [28] 4.182 [28]
PP-GGA 5.690 [37] 71.0 [37] 7.25 [37]
FP-LDA 5.664 [32] 71.0 [32] 08.8 [32]
FP-LDA 5.644 [40] 75.4 [40] 4.4 [40]
HF 5.741 [30] 90.0 [30] 4.7 [36]
HF 5.76 [41] 79.0 [41] 4.9 [41]
GaAs
Present work FP-LDA 5.608 297.606 75.2 4.814 8.044
FP-GGA 5.748 320.390 60.8 4.800 6.367
Experiment 5.654 [25] 77.0 [29] 4.487 [29]
5.653 [35] 76.0 [35] 6.52 [35]
Other calculations PP-LDA 5.530 [28] 75.7 [28] 4.487 [28]
PP-GGA 5.700 [37] 65.0 [37] 6.18 [37]
PP-GGA 8.30 [42]
FP-LDA 5.651 [32] 63.0 [32] 7.80 [32]
FP-LDA 5.508 [33] 77.1 [33] 4.8 [40]
FP-LDA 5.649 [40] 74.2 [40] 4.46 [34]
FP-LDA 5.592 [34] 81.1 [34] 4.45 [34]
FP-GGA 5.726 [34] 68.0 [34]
HF 5.755 [30] 87.0 [30] 3.537 [36]
HF 5.760 [41] 77.0 [41] 3.50 [41]
InAs
Present work FP-LDA 6.030 370.879 60.9 4.691 7.586
FP-GGA 6.195 401.104 48.1 4.683 5.944
Experiment 6.036 [25] 58.0 [29] 4.79 [38] 4.487 [29]
Other calculations PP-LDA 5.921 [28] 61.7 [28] 4.545[28]
PP-LDA 5.902 [31] 61.9 [31] 4.488[31]
FP-LDA 6.015 [40] 60.3 [40] 4.9 [40]
HF 6.152 [30] 74.0 [30] 3.51 [36]
HF 6.15 [41] 64.0 [41] 3.50 [41]
582 R. Ahmed et al. / Computational Materials Science 39 (2007) 580–586
study of these compounds based on first principle therefore
provides very useful information.
In this paper, we use single theoretical approach to give
a uniform explanation of the electronic structure of BAs,
AlAs, GaAs and InAs. Using the density-functional theory
[10,11] and employing different form of exchange-correla-
tion approximation, we have studied structural properties,
electronic band structure and band gap properties of these
compounds. The paper is organized as follows. Section 2
explains the method of calculations. The structural and
electronic properties are given in Section 3. Section 4 con-
cludes our work.
2. The method of calculation
Electronic configuration of BAs, AlAs, GaAs and InAs
is B: He 2s22p1, Al: Ne 3s23p1, Ga: Ar 3d104s24p1, In: Kr
4d105s25p1 and As: Ar 3d104s24p3. In our computational
work, we differentiate between the inner-shell electrons of
B (1s2), Al (1s22s22p6), Ga (1s22s22p63s23p6), In (1s22s22p
6 2
3s 3p63d104s24p6), As (1s22s22p63s23p6) and the valence
band electrons of the B (2s22p1), Al (3s23p1), Ga
(3d104s24p1), In (4d105s25p1) and As (3d104s24p3). Atoms
in zincblende structure are in FCC positions as R (0, 0, 0);
X (1/4, 1/4, 1/4) where R („B, Al, Ga, In); and X („As).
In order to compute equilibrium structural parame-
ters and electronic band structure of III-arsenides, we
have employed WIEN2k code [12]. This includes full-
potential (linear) augmented plane wave plus local orbitals
((L)APW + lo) method within the density-functional
theory. In this method, the primitive unit cell is divided
into non-overlapped spheres around atoms and remaining
interstitial regions, where the Kohn–Sham wave functions,
charge density and potential are treated differently in these
regions of the unit cell. Inside the atomic spheres of radius
RMT around each atom, radial solution of the Schrödinger
equation times the spherical harmonic are used for expan-
sion and the plane wave basis set is used in the interstitial
region. Details of this method are available in literature
[12,13]. For the exchange-correlation potentials, we use
local-density approximation [14], and generalized gradient
approximation [15].
For band structure calculations, another form of gener-
alized gradient approximation suggested by Engel and
Vosko (GGA-EV) [16] is also used. It is well known that
GGA underestimates the energy band gap [17–24] which
is due to its simple functional form that is not flexible
enough to simultaneously reproduce accurately exchange-
correlation energy and its charge derivative. The GGA-
EV has a new functional form of GGA which compensates
this deficiency and produces better results for the band gap
values. It has been successfully used by several authors to
explore electronic properties of solids. Dufek et al. [17]
successfully applied GGA-EV to a wide range of solids.
Persson et al. [18] calculated the band structure of gallium
arsenide with GGA-EV. Akbarzadeh and Mokhatari [19–
21] calculated the band structure of II–V nitrides using
GGA-EV and obtained good results. Ahmed et al. [22]
obtained good results for band gaps of III-nitrides using
GGA-EV.
The RMT values for B and As in BAs compound are 1.7
and 2.1 a.u., for Al and As in AlAs compound are 2.0 and
2.1 a.u., for Ga and As in GaAs compound are 2.0 and 2.1
a.u., and for In and As in InAs compound are 2.4 and 2.1
a.u., respectively. For the wave function expansion, maxi-
mum value of ‘l’ was confined to lmax = 10 inside the
atomic spheres. For plane wave cut off, Kmax = 8.0/RMT
is used to expand the wave functions in the interstitial
region and for the charge density Fourier series was trun-
cated at Gmax = 14. A mesh of 30 special k-points was used
in the irreducible wedge of the Brillion zone. Relativistic
effects are included within the scalar-relativistic approxima-
tion. The effect of spin orbit coupling is neglected because it
does not produce appreciable effect on the results.
3. Results and discussion
3.1. Structural parameters
In order to study the structural properties, we used
experimental lattice parameter [25,26]. By calculating the
total energy of primitive unit cell at different volumes and
fitting the data with Murnaghan equation of state [27],
we obtained the equilibrium lattice parameter, bulk modu-
lus, its pressure derivative and cohesive energy, which are
shown in Table 1 along with the experimental data and
other computations. A prototype energy–volume curve
for BAs structure is shown in Fig. 1. As is clear from the
figure, GGA-EV theoretical lattice parameter is far from
the reality that, as mentioned in the last section, is due to
the fact that this functional is adjusted for better reproduc-
tion of the exchange-correlation potential at the expense of
less accuracy in exchange-correlation energy. Therefore
Fig. 1. Energy volume curves of BAs binary compound using different
exchange-correlation energy approximations. Arrow indicates experimen-
tal volume.
 R. Ahmed et al. / Computational Materials Science 39 (2007) 580–586
total energies obtained by this approximation are inaccu-
rate and accordingly the obtained structural properties
are far from measured values. Hence we do not use
GGA-EV for calculating structural properties and instead
we apply it to other relevant lattice parameters for energy
band gap studies (Section 3.2).
It is observed that our calculated lattice parameter is in
agreement with the experimental data (within 2%) and
other theoretical work. Table 1 also indicates that in
general GGA slightly overestimates while LDA underesti-
mates the theoretical lattice parameter compared to the
experimental results. It is further observed that our results
with GGA are in agreement with lattice parameters calcu-
lations using HF method. The calculated Bulk moduli, B
(Table 1), agree with other first principle calculations and
are in better agreement with the experiments. It is observed
that LDA gives bulk moduli closer to experiment while
GGA approximation consistently tends to underestimate
experiment. The obtained pressure derivatives of bulk
modulus, given in Table 1, are in good agreement also with
the experimental measurements.
The cohesive energy, defined as the difference between
the total energy of the isolated atoms and the total energy
Fig. 2. Electronic band structures of BAs (upper row) and AlAs (lower row) at their experimental lattice parameters using LDA, GGA, and GGA-EV.
583
of crystal, has also been computed. In order to obtain pre-
cise value for the cohesive energy, the total energy calcula-
tions for isolated atoms and crystal have been performed at
the same level of accuracy. Energy of an isolated atom was
calculated by considering a super cell containing an isolated
atom. This is achieved by using spin dependent form of
functional, with atoms in ground-state spin configuration.
Energy associated with the crystal is calculated at the opti-
mized lattice constant. Accuracy of DFT calculations is
also based on the best choice of the exchange-correlation
energy functional. In more advanced exchange-correlation
energy functionals, the Kohn–Sham orbitals or higher
derivatives of the density are involved. In Table 1, we pres-
ent computed results for the cohesive energy using LDA
and GGA. Very little reported work on III-arsenides
with FP-LAPW is available in literature. Our computed
values with GGA are in good agreement with other cal-
culations [32]. It is observed that LDA generally gives
higher values compared to experiment while GGA provides
a good agreement [35]. It is also observed that cohesive
energy calculated by HF method is significantly lower than
the experimental data and results obtained by DFT
approach.
584 R. Ahmed et al. / Computational Materials Science 39 (2007) 580–586
3.2. Electronic structure
Although the LDA and GGA theoretical lattice con-
stants are close to the corresponding measured values but
due to the rather high sensitivity of electronic band gap
to the lattice parameter, we have chosen experimental lat-
tice parameter for consistent study of electronic structure
using different exchange-correlation approximation. There-
fore at the experimental lattice parameters, eigenvalues of
Kohn–Sham equations were calculated along some high
symmetry directions in the first Brillion Zone using LDA,
GGA and GGA-EV exchange-correlation approximations
and the obtained band structures are presented and com-
pared together in Figs. 2 and 3. An overall similarity is
clearly visible in all band structures. For all binary com-
pounds, the semicore state below 9 eV is mainly s orbital
of As while the valence band is a hybridization of s and p
electrons of III elements and p electrons of As. The bottom
of valence band is dominated by the s electrons and
remaining parts are mainly p orbital of As. The bottom
of conduction band has a hybridized character composed
of s and p states of both elements. Obviously, for all cases,
below Fermi energy, GGA and GGA-EV leads to similar
Fig. 3. Electronic band structures of GaAs (upper row) and InAs (lower row) at their experimental lattice parameters using LDA, GGA, and GGA-EV.
band structure while the GGA-EV conduction band is
shifted with respect to GGA conduction band. This shift
is the main reason for appropriateness of the GGA-EV
for band gap studies.
Using the calculated electronic structure (Figs. 2 and 3)
we have obtained the corresponding band gap and listed
them in Table 2 together with other available theoretical
and experimental data. It is noticeable that, except for
GaAs, no theoretical work using GGA-EV for band struc-
ture of these binary compounds is available. Similarly we
did not find any reported GGA band gap value for InAs.
Our results show a general agreement and improvement
over the earlier theoretical studies where ever these are
available. A good agreement is also observed between our
full-potential calculations and the reported pseudo-poten-
tial plane wave (PP-PW) results. Additionally it may be
noted that the results obtained with LDA and GGA are
close to each other for BAs and begin to differ for heavier
metals. It might be attributed to the uniform electron gas
approximation used in LDA that is probably less valid for
heavy elements having large density variations.
Clearly for all compounds, except BAs, GGA-EV
leads to much better band gap values compared with the
 R. Ahmed et al. / Computational Materials Science 39 (2007) 580–586 585

Table 2
The energy band gap (Eg) properties of BAs, AlAs, GaAs and InAs
Compounds Methods XC Eg (eV) Type of band gap
BAs
Present work FP-LAPW LDA 1.13 Indirect (C–Dmin)
GGA 1.18 Indirect (C–Dmin)
GGA-EV 1.79 Indirect (C–Dmin)
Experiment 0.67 [44,49] Indirect (C–Dmin)
Other Calculations FP-LAPW LDA 1.12 [39] Indirect (C–Dmin)
GGA 1.21 [39] Indirect (C–Dmin)
GGA 1.23 [9] Indirect (C–Dmin)
GGA 1.25 [43]
AlAs
Present work FP-LAPW LDA 1.31 Indirect (C–X)
GGA 1.40 Indirect (C–X)
GGA-EV 2.25 Indirect (C–X)
Experiment 2.24 [1] Indirect (C–X)
Other calculations FP-LAPW LDA 1.37 [32] Indirect (C–X)
FP-LAPW LDA 1.25 [48]
PP-PW LDA 1.32 [37] Indirect (C–X)
PP-PW GGA 1.39 [37] Indirect (C–X)
PP-PW LDA 1.35 [45] Indirect (C–X)
PP-PW LDA 1.31 [47] Indirect (C–X)
GaAs
Present work FP-LAPW LDA 0.28 Direct (C–C)
GGA 0.51 Direct (C–C)
GGA-EV 1.03 Direct (C–C)
Experiment 1.42 [46] Direct (C–C)
Other calculations FP-LAPW LDA 0.23 [32] Direct (C–C)
FP-LAPW LDA 0.18 [17] Direct (C–C)
FP-LAPW LDA 0.09 [48]
FP-LAPW GGA-EV 0.97 [19] Direct (C–C)
PP-PW LDA 0.32 [37] Direct (C–C)
PP-PW GGA 0.49 [37] Direct (C–C)
InAs
Present work FP-LAPW LDA 0.00 Direct (C–C)
GGA 0.00 Direct (C–C)
GGA-EV 0.40 Direct (C–C)
Experiment 0.42 [1] Direct (C–C)
Other calculations FP-LAPW LDA 0.64 [48] Direct (C–C)
PP-PW LDA 0.00 [47] Direct (C–C)
XC: exchange-correlation approximation.

experimental results while LDA and GGA considerably
underestimates it. In the case of InAs this underestimation
leads to a wrong metallic behavior within LDA and
GGA. For BAs compound we observed that in contrast
to the general trend of LDA and GGA, theoretical band
gaps are consistently higher than the experimental value.
This is not the case for other compounds as discussed
above. This indicates that either the experimental value
needs to be measured again or some very unusual phenom-
ena is taking place and needs a through probe into it. For all
these binary compounds, maximum of the valence band is
in C point while the minimum of the conduction band
appears at different points. In BAs it is a point between C
and X (we call it Dmin), for AlAs it appears in X, and for
GaAs and InAs the minimum of the conduction band is
on C point. Therefore BAs and AlAs have an indirect band
gap along C–Dmin and C–X, respectively, while GaAs and
InAs have a direct gap in C–C direction. It is not clear if
it is due to the presence of d electrons in Ga and In.
4. Conclusion
Our computations with LDA and GGA generally give a
good agreement with the experimental data for structural
properties. We observe that in general, GGA some what
overestimates the experimental data while LDA underesti-
mates. However, they agree with the experiment within 5%.
For electronic band structure, our results with LDA and
GGA, although in good agreement with other computa-
tional work, are lower than the experimental results. This
is due to a simpler form of the exchange-correlation func-
tional. However, band gap calculated with GGA-EV is
closer to the experimental values due to a better choice of
the exchange-correlation potential. Our work is the first
586 R. Ahmed et al. / Computational Materials Science 39 (2007) 580–586

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