Computational Materials Science 46 (2009) 881–886

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Computational Materials Science

journal homepage: www.elsevier.com/locate/commatsci

Prediction study of the structural, elastic and electronic properties

of ANSr3 (A = As, Sb and Bi)
K. Haddadi a, A. Bouhemadou a,*, L. Louail a, F. Rahal b, S. Maabed a
a
Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
b
Department of Chemistry, Faculty of Science, University of Msila, 28000 Msila, Algeria

a r t i c l e i n f o a b s t r a c t

Article history: Based on first-principles total energy calculations, we predict the elastic and electronic properties of the
Received 13 March 2009 anti-perovskites AsNSr3, SbNSr3 and BiNSr3 compounds. The calculated lattice constants are in good
Received in revised form 18 April 2009 agreement with the available results. The independent elastic constants (C11, C12 and C44) and their pres-
Accepted 21 April 2009
sure dependence are calculated using the static finite strain technique. The isotropic elastic moduli,
Available online 19 May 2009
namely, bulk modulus (B), shear modulus (G), Young’s modulus (E), Poisson’s ratio (r) and Lame’s con-
stants (k and l) are calculated in framework of the Voigt–Reuss–Hill approximation for ideal polycrystal-
PACS:
line ANSr3 aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that ANSr3
71.15.Mb
62.20.Dc
compounds are brittle in nature. We estimated the Debye temperature of ANSr3 from the average sound
71.20.Nr velocity. The band structures show that all studied materials are semiconductors. The analysis of the site
and momentum projected densities, charge transfer and charge densities show that bonding is of cova-
Keywords: lent–ionic nature. This is the first quantitative theoretical prediction of the elastic and electronic proper-
Anti-perovskite ties of AsNSr3, SbNSr3 and BiNSr3 compounds that requires experimental confirmation.
PP-PW method Ó 2009 Elsevier B.V. All rights reserved.
Elastic properties
Electronic properties
Pressure effect

1. Introduction Experimental information on ANSr3 and ANBa3 compounds is

The ternary nitrides or carbides with the cubic anti-perovskite
structure of the general formula AXM3, where A is a divalent or tri-
valent element, X is carbon or nitrogen, and M is a transition metal
[1], display a wide range of interesting physical properties, such as
giant magnetoresitance [2], nearly zero temperature coefficient of
resistivity [3] and depending on their chemical composition, can
also display a wide variety of physical properties ranging
from semiconducting to magnetic and superconducting properties
[4–6].
The ternary rare-earth nitrides ANM3, with A = P, As, Sb and Bi,
and M = Ca, Sr and Ba, belong to the anti-peroveskite-type nitrides.
Until now, only the ternary calcium nitrides compounds – PNCa3,
AsNCa3, SbNCa3 and BiNCa3 – have been synthesized by mixing
and pressing powders of Ca3N2 and the VA element (A = P, As, Sb
and Bi) into a pellet and subsequently heating the pellet at
1000 °C in flowing dry N2 gas [7]. Electrical conductivity measure-
ments indicate that BiNCa3 and SbNCa3 are semiconductors with
small band gaps while PNCa3 and AsNCa3 are insulators.
* Corresponding author. Tel.: +213 36 92 51 28; fax: +213 36 92 51 01.
E-mail address: a_bouhemadou@yahoo.fr (A. Bouhemadou).
scarce. From the theoretically side, Papaconstantopoulos and Pick-
ett studied the electronic structure and bonding properties of BiN-
Ca3 using the augmented plane wave method [8]. Vansant et al.
investigated the structural and electronic properties of PNCa3,
AsNCa3 and BiNCa3 using ab initio norm-conserving Troullier-Mar-
tins pseudopotentials [9]. Beznosikov calculated the lattice param-
eters of ANM3, where A = P, As, Sb and Bi, and M = Ca, Sr, and Ba
[10]. Therefore, many of the fundamental properties of AsNSr3,
SbNSr3 and BiNSr3 compounds are still to investigate. So, it is
timely to investigate some of these properties. First-principles cal-
culations offer one of the most powerful tools for carrying out the-
oretical studies of physical properties of materials. In this paper,
we report first-principles study of the structural, elastic and elec-
tronic properties of AsNSr3, SbNSr3 and BiNSr3, using the state of
the art pseudo-potential plane wave method (PP-PW), in the
framework of the density functional theory (DFT) within the LDA
and GGA.
The rest of the paper has been divided in three parts. In Section
2, we briefly describe the computational techniques used in this
study. The most relevant results obtained for the structural, elastic
and electronic properties of ANM3 compound are presented and
discussed in Section 3. Finally, in Section 4 we summarize the main
conclusions of our work.

0927-0256/$ - see front matter Ó 2009 Elsevier B.V. All rights reserved.
doi:10.1016/j.commatsci.2009.04.028
882 K. Haddadi et al. / Computational Materials Science 46 (2009) 881–886

2. Computational method Table 1

Calculated lattice constants a0 (in Å), bulk modulus B0 (in GPa) and its pressure
derivative B0 (calculated from EOS fitting) for AsNSr3, SbNSr3, and BiNSr3 compounds
The first-principles calculations were performed using the CA- compared with the available theoretical calculations.
STEP code, in which the plane-wave pseudo-potential total energy
Present work Other calculations
method was utilized [11]. Interactions of electrons with ion cores
were represented by the Vanderbilt-type ultrasoft pseudopotential GGA LDA
for A (A = As, Sb and Bi), N and Sr atoms [12]. The exchange-corre- AsNSr3
lation potential was calculated within the local density approxima- a0 5.084 4.980 5.03 [10]
tion (LDA) developed by Ceperly and Alder and parameterized by B0 50.15 58.73
0
B 4.026 3.91
Perdew and Zunger [13,14], as well as the generalized gradient
approximation (GGA) of Perdew, Burke and Ernzerhof [15]. The SbNSr3
a0 5.172 5.067 5.12 [10]
plane-wave basis set cut-off was set as 400 eV for all cases. The
B0 48.08 56.21
special points sampling integration over the Brillouin zone was B
0
4.049 4.00
employed by using the Monkhorst-Pack method with a 8  8  8
BiNSr3
special k-point mesh [16]. These parameters were sufficient in a0 5.204 5.097 5.17 [10]
leading to well converged total energy, geometrical configurations B0 45.4 53.50
0
and elastic moduli. B 4.097 4.037
The structural parameters of AsNSr3, SbNSr3 and BiNSr3 were
determined using the Broyden-Fletcher-Goldfarb-Shenno (BFGS)
minimization technique [17]; witch provides a fast way of
finding the lowest energy structure. The tolerance for geometry
optimization were set as the difference of total energy within
5  106 eV atom1, maximum ionic Hellmann–Feynman force
within 0.01 eV Å1 and maximum stress within 0.02 eV Å3.
The elastic coefficients were determined from first-principles
calculations by applying a set of given homogeneous deformations
with a finite value and calculating the resulting stress with respect
to optimizing the internal atomic freedoms [18]. The criteria for
convergences of optimization on atomic internal freedoms was se-
lected as the difference of total energy within 1  106 eV atom1,
ionic Hellmann–Feynman force within 0.002 eV Å1 and maximum
ionic displacement within 1  104 Å. A cubic crystal has three dif-
ferent symmetry elements (C11, C12, and C44). One strain pattern,
with non-zero first and fourth components, gives stresses related
to all three independent elastic coefficients for the cubic system.
Two positive and two negative amplitudes were used for each
strain component with the maximum value of 0.5%, and then the
elastic stiffness coefficients were determined from a linear fit of
the calculated stress as a function of strain.

3. Results and discussions

3.1. Structural properties

The ternary strontium nitrides ANSr3, with A = As, Sb and Bi, be-
long to the anti-peroveskite-type nitrides. The ideal cubic anti-
perovkite structure for ANM3 compounds (#221) contains one for-
mula with the Wyckoff positions of the atoms are A 1a (0, 0, 0), N
1b (0.5, 0.5, 0.5) and Sr 3c (0, 0.5, 0.5).
The calculated equilibrium lattice constants for AsNSr3, SbNSr3,
and BiNSr3 compounds are summarized in Table 1. Results from
earlier works are quoted for comparison. The present results agree
well with the previous theoretical reports for these compounds Fig. 1. Calculated pressure–volume relations for AsNSr3, SbNSr3 and BiNSr3
[10]. For the three ANSr3 compounds the computed lattice con- compounds. V0 is the equilibrium volume. The solid lines are given by the Birch-
stants a within both GGA and LDA approximation deviate by small Murnaghan equation of state with the parameters listed in Table 1.
than 1% compared to the calculation of Beznosikov [10]. The bulk
modulus B0 at zero pressure and its pressure derivative B0 are cal-
culated by fitting pressure–volume data to a third-order Birch- R(As) = 1.33 Å, R(Sb) = 1.53 Å and R(Bi) = 1.63 Å. Meanwhile, the B
Murnaghan equation of state (EOS) [19] (Fig. 1). To date, no exper- values decreases in the following sequence: B (AsNSr3) > B
imental or theoretical data for the bulk moduli of AsNSr3, SbNSr3, (SbNSr3) > B (BiNSr3), i.e. in inverse sequence to a0 – in agreement
and BiNSr3 compounds are available to be compared with our the- with the well-known relationship between B and the lattice con-
oretical results. As it can be seen from these data, the a0 values of stants: B / vV 1
0 , where V0 is the unit cell volume. This simple
the series of ANSr3 phases increases in the following sequence: a0 trend – a larger lattice constant leads to a smaller bulk modulus
(AsNSr3) < a0 (SbNSr3) < a0 (BiNSr3). The result can be easily – has been demonstrated also for various perovkite-like materials
explained by considering the atomic radii of As, Sb and Bi: [20,21].
 K. Haddadi et al. / Computational Materials Science 46 (2009) 881–886 883

3.2. Electronic properties

The calculated energy band structures for AsNSr3 at equilibrium

lattice parameters along the high symmetry directions in the Brill-
ouin zone is shown in Fig. 2 as a prototype since the band profiles
of the other compounds are quite similar, with a small difference in
energy gap value. The zero of energy is chosen to coincide with the
upper valence band maximum (UVBM). The upper valence band
maximum (UVBM) and conduction band minimum (CBM) occurs
at C point. Thus the energy gap is direct. The calculated values of
the band gap (C–C) for AsNSr3, SbNSr3, and BiNSr3 compounds,
using the GGA, are 0.49, 0.31 and 0.26 eV, respectively. It is well
known that the GGA calculations underestimate the fundamental
gap of semiconductors; so AsNSr3, SbNSr3, and BiNSr3 compounds
may have larger gaps than predicted ones. From above, we note
that the energy gap of herein studied compounds decreases as in
AsNSr3 ? SbNSr3 ? BiNSr3, i.e.; the band gap value decreases as
a function of the pnictide chemical identity as one move down-
ward within the column V of the periodic table. The energy band
gap value decreases with the decrease of the electronegativity of
the anions as in the sequence As ? Sb ? Bi, corresponding to an
increase of the energy of the p levels of the anions relative to the
strontium levels.
The calculated total and atomic site projected densities of states
(DOS) for AsNSr3 is given in Fig. 3 as a prototype since the details of
the peak structures and the relative heights of the peaks in the DOS
spectra of the three compounds are rather similar, indicating sim-
ilarity in chemical bonding. The plotted energy range is from 12.5 Fig. 3. Total density of states (states/eV unit cell), along with Sr-s/p, As-s/p, and
to 10 eV, and the lower lying semicore states have been omitted for N-s/p partial densities of states for AsNSr3 compound.
clarity. The lowest states around 11 eV below Fermi level, originate
predominately from N-2s states with contribution from Sr-5s4p up to Fermi level a covalent interaction occurs between the consti-
states. The structure centred at about 9.5 eV, originates from tuting elements due to the fact that states are degenerate with re-
As-4s states, which are well separated from the upper valence spect to both angular momentum and lattice site. N-p and Sr-p
bands. The upper valence bands (UVB) mainly consist of As-4p, states are hybridized. Also, due to the difference in the electroneg-
N-2p states and Sr-5s4p but As-4s states also make some small ativity between the comprising elements, some ionic character can
contributions. The states in the upper part of UVB (near the level be expected. The bonding character may be described as a mixture
Fermi) are dominantly N-p and Sr-p character, while the states of of covalent-ionic. The bottom of the conduction band is domi-
the lower part of UVB are admixture from As-sp, N-p and Sr-s nantly As-s character.
states. It is evident that in the energy window from 3.0 eV and We calculated the charge transfer in order to understand
bonding behaviour. The charge transfer from Sr atoms to the neigh-
bouring N and As atoms in AsNSr3 compound is about 1.40 and
0.56 electrons, respectively. This suggests a valence state of
As0.56N1.40(Sr0.65)3. Therefore, we conclude that the bonding
behaviour of AsNSr3 is a strongly ionic, but with a significant cova-
lent bonding character between Sr and N.
Fig. 4 shows the charge density contour in the (1 1 0) plane for
cubic anti-perovskite AsNSr3. Charge density maps serve as a com-
plementary tool for achieving a proper understanding of the elec-
tronic structure of the system being studied. In the figure, we see
that there is interaction of charges between N and Sr due to N 2p
and Sr 4p hybridization, thus showing that there is covalent bond-
ing between nitrogen and strontium. The near spherical charge dis-
tribution around the arsenic site is negligible and as a result the
arsenic atom is fairly isolated which could indicate that the bond-
ing between arsenic and NSr3 is mainly ionic.

3.3. Elastic constants

Fig. 2. Electronic band dispersion curves of AsNSr3 along some high symmetry
directions of the Brillouin zone. Vertical lines represent high-symmetry points of
the Brillouin zone. The horizontal dashed line designates the Fermi level (EF).
The values of elastic constants Cij for AsNSr3, SbNSr3 and BiNSr3
single cubic crystals, calculated within the LDA and GGA, are listed
in Table 2. The errors quoted for Cij-values are associated with the
deviation of the stress–strain relationship from linearity. As far as
we are aware measurements or calculations of these stiffness coef-
ficients, C11, C12 and C44 have been not reported to date.
One can remark that the elastic constant C11, which represents
stiffness against principal strains, and the bulk modulus B, which
884 K. Haddadi et al. / Computational Materials Science 46 (2009) 881–886

Table 3
Elastic wave velocities (in m/s) for different propagation directions for AsNSr3,
SbNSr3, and BiNSr3 compounds.

t100
L t100
T1 t100
T2 t110
L t110
T1 t110
T2 t111
L t111
T1 t111
T2

AsNSr3
GGA 4974 2838 2838 4725 2838 3237 4339 3109 3109
LDA 5322 2797 2797 4888 2797 3502 4734 3284 3284
SbNSr3
GGA 4640 2818 2818 4560 2818 2945 4534 2903 2903
LDA 4692 2804 2804 4575 2804 2990 4535 2929 2929
BiNCa3
GGA 4095 2542 2542 4062 2542 2593 4052 2576 2576
LDA 4344 2562 2562 4200 2562 2792 4151 2717 2717

tion are of two types: a longitudinal wave with polarization paral-

lel to the direction of propagation (tL ) and two shear waves (tT1
and tT2 ) with polarization perpendicular to n. The calculated elas-
tic wave velocities along [1 0 0], [1 1 0] and [1 1 1] directions for
Fig. 4. Valence charge density plots for the cubic anti-perovskite AsNSr3 in the
(1 1 0) plane.
ANSr3 compounds at zero-pressure are shown in Table 3. At zero
pressure, longitudinal waves are fastest along [1 0 0] and shear
waves are slowest along [1 1 0] for ANSr3 compounds.
Table 2 In Fig. 5, we present the variation of the elastic constants (C11,
Calculated zero-pressure elastic constants (C11, C44 and C12), bulk modulus B0 C12 and C44) and the bulk modulus B of ANSr3 compounds with re-
(calculated from the elastic constants as B = (C11 + 2C12)/3) and anisotropy factor A for
spect to the variation of pressure. We clearly observe a quadratic
AsNSr3, SbNSr3, and BiNSr3 compounds.
dependence in all curves of these three compounds in the consid-
Compound C11 C12 C44 B A ered range of pressure. The solid curve is the quadratic least-
AsNSr3 squares fit. In Table 4, we listed the first and second order pressure
GGA 110 ± 0.8 16.9 ± 0.2 35.8 ± 0.06 48 ± 0.3 0.766
LDA 134 ± 1.2 18 ± 0.1 37 ± 0.07 57 ± 0.4 0.638
SbNSr3
GGA 103 ± 0.9 20 ± 0.07 38 ± 0.07 47 ± 0.3 0.915
LDA 112 ± 0.9 21 ± 0.3 40 ± 0.07 55 ± 0.4 0.798
BiNSr3
GGA 96 ± 0.4 19 ± 0.3 37 ± 0.06 44.8 ± 0.2 0.969
LDA 115 ± 1.1 20 ± 0.16 39.8 ± 0.05 51.8 ± 0.4 0.840

represents the resistance to volume change, decrease in magnitude

as a function of the pnictide chemical identity as one moves down-
wards within period V, i.e. from As to Bi. From Tables 1 and 2, we
can see that the calculated values of the bulk moduli B from the
elastic constants (B = (C11 + 2C12)/3) have nearly the same values
as the ones obtained from the EOS fitting. This might be an esti-
mate of the reliability and accuracy of our calculated elastic con-
stants for ANSr3.
Essentially all known crystals are elastically anisotropic. To
quantify the elastic anisotropy of ANSr3, we have calculated the
anisotropy factor A using the following expression:
A ¼ 2C 44 =ðC 11  C 12 Þ ð1Þ
The calculated values of the anisotropic factor A for ANSr3 are
given in Table 2. For an isotropic crystal, A is equal to 1, while
any value smaller or larger than 1 indicates anisotropy. The magni-
tude of the deviation from 1 is a measure of the degree of elastic
anisotropy possessed by the crystal. From Table 2, we can observe
that the anisotropy decreases in the sequence AsNSr3 ? SbNSr3 ?
BiNSr3.
From the theoretical elastic constants, we computed the elastic
wave velocities. The single-crystal elastic wave velocities in differ-
ent directions are given by the resolution of the Cristoffel equation
[22]:

ðC ijkl  nj  nk  qt2 dil Þul ¼ 0 ð2Þ

Cijkl is the single-crystal elastic constant tensor, n is the wave Fig. 5. Calculated pressure dependence of the elastic constants (C11, C12 and C44)
propagation direction, q is the density of material, u is the wave and bulk modulus (B) for AsNSr3, SbNSr3 and BiNSr3 compounds. The solid lines are
polarization and t is the wave velocity. The solutions of this equa- quadratic least-square linear fits of the data points.
 K. Haddadi et al. / Computational Materials Science 46 (2009) 881–886 885

Table 4 value is associated with ductility and the low value indicates brit-
The calculated first- (a in GPa1) and second-order (b in 102 GPa2) pressure tleness. The critical value which separates ductile and brittle is at
coefficients of the elastic constants (C11, C44, C12) and the bulk modulus (B), for
AsNSr3, SbNSr3 and BiNSr3 compounds, using GGA approximation.
about 1.75. Based on Pugh’s notion [30], these compounds are
brittle.
AsNSr3 SbNSr3 BiNSr3
a b a b a b 3.5. Debye temperature
C11 8.89 7.75 7.94 5.35 8.38 6.43
C12 1.49 1.63 1.67 1.66 1.81 0.91 Having calculated the Young’s modulus E, bulk modulus B, and
C44 0.71 0.93 1.02 1.21 1.03 1.13 shear modulus G, one can calculate the Debye temperature, which
B 3.95 1.50 3.76 0.68 3.10 1.54
is an important fundamental parameter closely related to many
physical properties such as elastic constants, specific heat and
melting temperature. We have estimated the Debye temperature
(hD ) of ANSr3 compounds from the average sound velocity, vm ; by
derivatives of the elastic moduli C11, C12, C44 and B for the three the following equation [31]:
studied compounds. It is easy to observe that the all elastic con-  1=3
stants and the bulk modulus increase when pressure is enhanced. h 3
hD ¼ vm ð4Þ
From Table 4, one can remark that C11 is more sensitive to the kB 4pV a
change of pressure compared to the other elastic moduli. C44,
where h is the Plank’s constant, kB the Boltzmann’s constant and Va
which provide a measure of rigidity against the shape deformation,
the atomic volume. The average sound velocity in the polycrystal-
is the less sensitive one to the change of pressure.
line material is given by [31]:
The requirement of mechanical stability in a cubic structure
leads to the following restrictions on the elastic constants [23]:   1=3
1 2 1
vm þ ð5Þ
1 1 1 v3t v3t
ðC 11 þ 2C 12 þ PÞ > 0; ðC 44  PÞ > 0; ðC 11  C 12  2PÞ > 0
3 2
ð3Þ where ml and mt are the longitudinal and transverse sound velocity
obtained using the shear modulus G and the bulk modulus B from
These criteria are satisfied for the herein studied compounds in
Navier’s equation [31]:
the investigated pressure range, indicating that this compound is
stable against elastic deformations.  1  1=2
3B þ 4G 2 G
vl ¼ and vt ¼ ð6Þ
3.4. Elastic properties for polycrystalline aggregates 3q q

The elastic constants C11, C12 and C44 are estimated from first-
principles calculations for ANCr3 monocrystals. However, these
materials are often used as polycrystalline compounds, and there-
fore it is useful to estimate the corresponding parameters of the
polycrystalline species. For these purpose we have utilized the Voi-
gt–Reuss–Hill approximation (VRH) (see Refs [24–29] to calculate
the main mechanical parameters for AsNSr3, SbNSr3 and BiNSr3,
namely, bulk modulus (B), shear modulus (G), Young’s modulus
(E), Poisson’s ratio (r) and Lame’s constants (k, l) from the elastic
constants of the single crystals. Table 5 gives the calculated values
of the mentioned elastic parameters for polycrystalline AsNSr3,
SbNSr3 and BiNSr3 species.
The calculated ratio of bulk modulus B to shear modulus G (B/G)
are 1.206, 1.213, and 1.182 for AsNSr3, SbNSr3 and BiNSr3, respec-
tively, using the GGA calculations and 1.278, 1.246, and 1.215,
respectively, from the LDA calculations. The shear modulus G rep-
resents the resistance to plastic deformation; while B represents
their resistance to fracture. Pugh [30] proposed that the ratio of
B/G represents a measure of machinable behaviour. A high B/G
Table 5
Calculated shear modulus G, Young’s modulus E, Poisson’s ratio m and Lame’s
constants (k and l) for polycrystalline AsNSr3, SbNSr3 and BiNSr3 compounds.
The calculated sound velocity and Debye temperature as well as
the density for ANSr3 compounds are given in Table 6. The Debye
temperature of AnNSr3 (A = As, Sb and Bi) decreases going down
the column from As to Bi. As is substituted by Sb and subsequently
by Bi, The value of hD decreases by 6% and 17%, respectively. In this
formulation, the Debye temperature is directly related to the elas-
tic constants via average elastic wave velocity, and the decreasing
of elastic wave velocity causes the decrease in Debye temperature.
At low temperature the vibrational excitations arise solely from
acoustic vibrations. Hence, at low temperature hD determines pho-
non frequency and specific heat. We can conclude that lower pho-
non frequency (and specific heat) is expected in BiNSr3 compound
than in AsNSr3 compound. Unfortunately, as far as we know, there
are no data available related to these properties in the literature for
AsNSr3, SbNSr3 and BiNSr3 compounds, therefore our calculated
values can be considered as prediction of these properties for these
compounds. Future experimental work will provide a comparison
for our calculated results.
Table 6
Calculated density q (in g/cm3), longitudinal, transverse and average sound velocity
(tl ; tt and tm ; respectively, in m/s), calculated from polycrystalline elastic moduli, and
the Debye temperatures (hD in K), calculated from the average sound velocity, for
AsNSr3, SbNSr3 and BiNSr3 compounds.

Compound G E r k l Compound q tl tt tm hD
AsNSr3 AsNSr3
GGA 38.8 93.6 0.175 21.5 39.8 GGA 4.45 4769 2993 3295 306
LDA 44.3 105.5 0.190 27.1 44.3 LDA 4.73 4947 3061 3376 321
SbNSr3 SbNSr3
GGA 39.4 92.7 0.177 21.5 39.4 GGA 4.78 4580 2870 3161 289
LDA 44 104.3 0.183 25.5 44 LDA 5.09 4726 2943 3243 303
BiNSr3 BiNSr3
GGA 37.87 88.6 0.170 19.5 37.87 GGA 5.72 4080 2572 2831 257
LDA 42.8 100.5 0.177 23.4 42.8 LDA 6.09 4224 2646 2914 270
886 K. Haddadi et al. / Computational Materials Science 46 (2009) 881–886
4. Conclusion
Employing PP-PW approach based on density functional theory,
within the local density approximation and the generalized gradi-
ent approximation, we studied the structural, electronic and elastic
properties of AsNSr3, SbNSr3 and BiNSr3 compounds. A summary of
our results follows.
(i) The calculated structural parameters at zero-pressure are in
agreement with the available data.
(ii) The electronic structure calculations showed that ANSr3
compounds are direct band gap (C–C) semiconductors,
and the bonding is of covalent–ionic nature.
(iii) A numerical first-principles calculation of the elastic con-
stants was used to calculate C11, C12 and C44 and their pres-
sure dependence for ANSr3 compounds. A quadratic pressure
dependence of the elastic constants and bulk modulus were
found.
(iv) We calculated the shear modulus, Young’s modulus, Pois-
son’s ratio and Lame’s constants for ideal polycrystalline
AsNSr3, SbNSr3 and BiNSr3 aggregates.
(v) The value of the B/G ratio for ANSr3 compounds are lower
then the critical value separating brittle and ductile behav-
iour, hence these compounds are brittle.
(vi) We calculated the sound velocity and the Debye tempera-
ture for ANSr3 compounds.
(vii) It is our ambition that these calculations will inspire further
experimental research on these phases.
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