Chinese Journal of Physics 55 (2017) 1769–1779

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Chinese Journal of Physics

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

Temperature and pressure dependent electronic, mechanical

and thermal properties of f-electron based ferromagnetic
barium neptunate
Sajad Ahmad Dar a, Shakeel Ahmad Khandy b,∗, Ishtihadah Islam c,
Dinesh C Gupta b, Umesh Kumar Sakalle a, Vipul Srivastava d, Khursheed Parrey c
a
Department of Physics, Motilal Vigyan Mahavidyalya College, Bhopal-462008
b
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior-474011 (MP), India
c
Department of Physics, Jamia Millia Islamia New Delhi-110025 India
d
Department of Physics NRI Institute of Research & Technology, Bhopal-462021 India

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

Article history: Overall thermal dependence of electronic, thermodynamic and mechanical properties of
Received 8 April 2017 BaNpO3 oxide have been investigated via full potential linearized augmented plane wave
Revised 11 July 2017
(FP-LAPW) method within the density functional theory (DFT). Different approximations
Accepted 3 August 2017
such as local density approximation (LDA), generalized gradient approximation (GGA),
Available online 4 August 2017
Hubbard approximation potential (GGA+U) have been employed to achieve the optimized
Keywords: calculation results. The calculated structural, electronic and mechanical parameters are
Electronic structure consistent with the available experimental and theoretical data. The elastic parameters at
Perovskite different pressures have also been calculated. Half-metallic nature is reflected from the
Mechanical and thermodymic properties spin polarized band profile of the present material. Moreover, the temperature and pres-
sure dependent thermodynamic properties including Debye Temperature, specific heat ca-
pacity, grueinessien parameter, Entropy, thermal expansion, etc have been calculated via
quasiharmonic Debye model.
© 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V.
All rights reserved.

1. Introduction

A great progress in the first-principles approach to work with the ideal Perovskites that have a general prototype struc-
ture of CaTiO3 has been reviewed as these materials show remarkable properties [1]. Perovskites especially oxide based and
their derivatives have attracted considerable attention from researchers across the globe in recent decades due to their mul-
tifunctional properties such as Ferroelectricity [2], piezoelectricity [3], ferromagnetism [4] and from the application point
of view they have a great potential usage in devices like solid-oxide fuel cells, transducers, spintronics, gas sensing, sharp
memory and thermoelectric devices [5,6]. Predicting new materials and the modification of their desired properties still
continues to be an area of great interest.
Neptunium which belongs to actinide series is mostly a by-product of nuclear reactors. Cubic oxides of neptunium are
interesting members of Perovskite family due to the presence of highly correlated f-electronic in their structures. Among the

∗
Corresponding author.
E-mail address: shakeelkhandy11@gmail.com (S.A. Khandy).

http://dx.doi.org/10.1016/j.cjph.2017.08.002
0577-9073/© 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.
1770 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779

most prominent compounds of this family, we hereby focus on BaNpO3 because it has not been explored for the temperature
and pressure dependent electronic structure, mechanical strength and thermal properties till date. To the best of our knowl-
edge, only the cubic structure is reported experimentally and a few theoretical studies are available [7,8]. However, other
physical properties including mechanical response and thermodynamic properties are still untouched. Many experimental
and theoretical studies have been testified for the closely related compounds like BaPrO3 , BaThO3 , BaUO3 [9,10]. BaUO3 be-
longs to the same family and is reported to be a ferromagnetic half-metal [11]. From many years structural, electronic, and
magnetic properties of majority of materials have been shown to be accurate within the density functional theory (DFT) [12].
Looking more particularly into transition metal oxides which contain highly correlated d and f electrons, the introduction
of different exchange correlation potentials provides us exciting results and differences among these approximations. Since
many years it was local density approximation (LDA) [13] which has provided us an insight into the correlation between
atoms, after this it was generalized gradient approximation (GGA) [14] which helped us and provided us with better re-
sults. Recently with the introduction of electrostatic repulsion parameter (U) added to GGA to make it GGA+U [15] provided
us more filtered results especially on the magnetic properties and electronic band gap of the atoms whose electrons are
strongly correlated. In the present paper, a combined effort using various approximations is being put forward to discuss
the electronic, thermal and mechanical properties of BaNpO3 . As stated earlier that the said compound has been studied
only for structural, electronic, magnetic and transport properties and their high pressure and temperature dependent physi-
cal properties are not yet been investigated. This glaring lack of information on the physical behaviour and other properties
has motivated us to accomplish the study.
The complete outline of the paper goes as follows:
In chapter 1 we provided the review of literature and a brief introduction upon the said compound and its related
members. In chapter 2 we will discuss the methodology used. The chapter 3 will have 3 parts, part 1 is devoted to discuss
the structural properties, part 2 provides a look on the electronic structure of the material, part 3 will deliver us an insight
in the mechanical response of the material and the 4th part will let us know the thermal properties of the material followed
by conclusion and references.

2. Computational methods

In the present paper, we have employed full-potential linear augmented plane wave (FP-LAPW) method within the
density functional theory (DFT) as implemented in WIEN2K [16]. In order to check out the consistency ofthe optimized
structure we have used different exchange correlationsLSDA (Perdew-Wang local spin density approximation) [13], GGA
(Perdew-Burke-Ernzehof) [14], GGA+U [15], WC-GGA (W-u Cohen) [17] and PBEsol-GGA [18]. The unit cell is divided into
non-overlapping spheres centered at atomic sites of radius and an interstitial region. The basic set inside each muffin tin
sphere is split into core and valance states. The core states are treated within the spherical part of the potential only and
are assigned to have spherical symmetric charge density confined within the muffin tin spheres. To obtain the energy con-
vergence, the basic functions are expanded up to RMT Kmax = 7, where RMT is the smallest atomic radius in the unit cell
and Kmax refers to the magnitude of the largest k vector in the plane wave expansion. The maximum value for partial
waves inside the atomic sphere is lmax = 10, while the charge density is Fourier expanded up to Gmax = 12 (a.u.)−1 . The
self-consistent calculations are converged when the total energy of the system is stable within 10−4 Ry. Energy to separate
core and valence states is −6.0 Ry. The dependence of total energy on the number of K-points in the irreducible wedge of
the first brillouin zone (BZ) has been expanded within the linearized tetrahedron [19] scheme by performing the calcula-
tions for 3500 K-points. In the present work elastic constants are calculated by Charpin’s method [20] and from these elastic
constants we calculated other elastic parameters to discuss the mechanical properties.

3. Results and discussion

3.1. Structural properties

BaNpO3 , an ABO3 type Perovskite, crystalizes in cubic Pm-3 m (221) structure. The divalent cation (Ba) is located at (0, 0,
0) position, (O) at (1/2, 1/2, 0), (1/2, 0, 1/2), (0, 1/2, 1/2) positions and (Np) at the body centred position (1/2, 1/2, 1/2) of
the cubic unit cell. For the calculation of total energy as a function of unit cell volume, we carried out a systematic struc-
ture optimization in which the anti-parallel spin alignments of Np are reserved for antiferromagnetic-AFM configuration
and parallel spins were kept aligned in same direction for ferromagnetic-FM phase, while for paramagnetic-PM configu-
ration no spin polarised calculations were considered [21,22]. From the energy volume curve Fig. 1 it was found that the
said compound has lower energy in ferromagnetic phase and thus a thermodynamically stable configuration for BaNpO3
is determined. Several optimised structural parameters at ambient conditions like lattice constant, bulk modulus, pressure
derivative etc. presented in Table 1 were calculated and compared with the available data. The calculated lattice constant
by GGA and GGA+U are overestimated and in case of LDA the lattice constant is underestimated. The obtained value for
lattice constant by PBE-GGA is in close agreement with the available experimental and theoretical values [7,8]. Furthermore,
the Pressure dependence of these equilibrium parameters at 0 K and pressure range of 0–40 Gpa is discussed from the ob-
tained data shown in Table 2. Since, the volume decreases as the pressure increases and therefore the lattice constant also
minimises as we move from 0 GPa to 40 Gpa. The bulk modulus of BaNpO3 is quite larger, which means that this oxide is a
 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779 1771

Fig. 1. Single cell optimization plots for ferro-magnetic (FM) and non- magnetic (NM) and anti-ferromagnetic (AFM) phases of BaNpO3 calculated by GGA.

Table 1
Observed values of lattice constant (a0 ), bulk modulus (B0 ) and
pressure derivative (B̍ ) calculated by various schemes.

BaNpO3 Method a0 (Å) B0 (GPa) B̍

Present theory WC-GGA 4.437 128.97 3.14

LSDA 4.343 144.18 3.73
GGA-PBE 4.385 135.99 3.33
PBE-sol 4.381 135.47 3.34
GGA+U 4.437 129.64 3.16
Experiment – 4.384 [7]

Table 2
Pressure dependence of lattice constant, bulk modu-
lus and equilibrium volume at 0 K.

Pressure (GPa) a0 (Å) B0 (GPa) V0 (a.u.)3

0 4.437 128.97 589.98

10 4.356 133.61 567.14
20 4.308 179.72 548.47
30 4.266 224.60 532.69
40 4.229 268.12 519.04

hard material and the decrease in bulk modulus against the said pressure range makes the material to attain a systematic
increase in its hardness.

3.2. Electronic properties and band profile

Band structure and density of states normally provide satisfactory information for illustration of the electronic properties
of the material. The spin polarized band structures of BaNpO3 in spin up state by GGA and GGA+U methods are depicted
in Fig. 2(a) and spin down band structures are shown in Fig. 2(b). It is clear from Fig. 2 (a,b), that the compound is having
different band profile in majority and minority spin states. In Fig. 2(a) few bands originating from Np-f states cross the
Fermi level and hence the compound is having metallic character. On the other hand, in minority spin channels as seen
in Fig. 2(b) the f-states are pulled towards the conduction band and the compound is having insulating character. Similar,
results are to be reproduced from total (DOS) and partial (pDOS) densities of states shown in Figs. 3–5. As seen from the
pDOS in Fig. 5, Ba-d and Np-f state hybridization is prominently observed. However, the p-states of Ba and O atoms are
present in the valence band and Ba-f states in the conduction band. A noticeable role in the overall physical properties
is mainly established by Np-5f, Np-6d and Ba-5d states in this compound. The localization of f-bands at the Fermi level
makes the compound metallic in high spin phase and semiconducting in the spin down state. Hubbard Ueff (Ueff = U-J)
parameter was varied up to 7 eV in GGA+U calculation, with J called exchange parameter set equal to zero. The insertion
of U makes a decrease in the cross over of bands at Fermi level in the majority spin states while in case of minority spin
1772 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779

Fig. 2. (a) Electronic band structure of BaNpO3 for spin up states within GGA (left) and GGA+U (right). (b) Electronic band structure of BaNpO3 for spin
down states within GGA (left) and GGA+U (right).
 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779 1773

Fig. 3. Total DOS in BaNpO3 for spin up and down states calculated by GGA and GGA+U methods.

Table 3
Pressure dependent values of elastic constants (C11 , C12 , C44 ) in (GPa), Shear Modulus G (GPa),
Young’s modulus E (GPa), Poisson’s ratio ν , Zener anisotropy factor A, B/G ratio and Cauchy’s pres-
sure (C12 –C44 ) for BaNpO3 compound.

Pressure C11 C12 C44 G E ν A B/G C12 –C44

0 GPa [8] 241.18 64.58 44.95 62.30 160.99 0.29 0.50 2.07 19.63
5 Gpa 302.30 86.40 58.54 74.98 194.90 0.29 0.54 2.15 27.86
10 GPa 273.69 79.81 111.13 104.00 252.00 0.21 1.14 1.4 −31.32

states the band gap increase from 3.0 eV to 3.5 eV In other words, we can say that the f-states are localised at the Fermi
level in spin up configuration, even after U parameter is included. Hence, GGA calculations are regarded to be appropriate
for present calculations. Since, the 100% spin polarisation and the overall localisation of Np-f electrons occurring at the
Fermi level makes the spin up channel as metallic and spin down channel as semiconducting. Such types of results have
earlier been reported in ref.’s [8,21–23]. In conclusion, we can define that a feeble consequence on DOS, band structure and
therefore on the half-metallic character of this material is observed, which predicts the present compound as half-metallic
in ferromagnetic phase.

3.3. Elastic properties

Elastic property is the measurement of the ability of a material to deform temporarily under the application of force in
various directions. This property is related to various fundamental phenomena such as interatomic potential, equation of
state, phonon spectra etc. Elastic properties are also linked thermodynamically with specific heat, thermal expansion, Debye
temperature, melting point [24,25]. Most noteworthy, understanding of the elastic constants is essential for many practical
applications related to the mechanical properties of a solid: load deflection, thermo-elastic stress, internal strain, sound
velocities, and fracture toughness. BaNpO3 has cubic symmetry; hence we require only three elastic constants Cij (C11 , C12 ,
C44 ). The value of these elastic constants in the pressure range of 0–10 GPa presented in Table 3 are obtained by calculating
the total energy as a function of volume by GGA method using cubic elastic code [19].
Well satisfied results of elastic constants at different pressures for mechanical stability criterions given by the relations
(C11 –C12 > 0, C11 > 0, C44 > 0, C11 +2C12 > 0, C12 <B<C11 ) [26,27] motivate our results to be considered near to the exact
values. With the increase in applied pressure, the observed deviation of these criteria is possibly due to the breakdown of
cubic symmetry due to the repulsions beyond the possible attractive potentials around the constituent atoms.
Poisson’s ratio (ν ), Young’s modulus (E), and Shear modulus (G) are important parameters for polycrystalline materials
and give an idea about their hardness. These quantities are calculated from the computed data of the elastic constants and
bulk modulus by using following expressions [4,6] and are presented in Table 4.
3B − 2G 9BG
ν= and E= (1)
2 ( 3B + G ) 3B + G
where, B is bulk modulus and G is average shear modulus. As per Hill [28] average shear modulus, G is defined as arithmetic
mean of Voigt (GV ) and Reuss (GR ) values, calculated as:
1 5(C11 − C12 )C44
GV = (C11 − C12 + 3C44 ) and GR = (2)
5 3(C11 − C12 ) + 4C44
1774 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779

Fig. 4. (a) GGA calculated partial density of states (pDOS) of BaNpO3 in spin up ( ) and spin down ( ) (right) channels. (b) GGA+U calculated partial

density of states (pDOS) of BaNpO3 in spin up ( ) and spin down ( ) channels.

Table 4
Calculated density ρ (g/cm3 ), longitudinal, transverse
and average sound velocity (vl , vt , vm respectively in
m/s) calculated from elastic moduli, and Debye temper-
ature (θD in K) calculated from average sound velocity.

P ρ vl vt vm θD
0 GPa [8] 8.00 5146 2789 3114 356
5 GPa 8.31 2956 5520 3208 376
10 GPa 8.58 3425 3537 3497 406

The ductility and brittleness of a material can be defined by the B/G ratio. According to Pugh [29], a material is brittle if
the ratio “B/G” is less than a limit value of 1.75 and is ductile if it is higher than this limit value. The B/G ratio in our case is
calculated to be 2.07, which is higher than the limit value which allows us to say that BaNpO3 is ductile in nature. Cauchy
pressure (C12 – C44 ) [30] is also an important parameter to check if the material is ductile or brittle in nature. If the Cauchy
pressure is positive the given material is expected to be ductile, while the given material is brittle if the Cauchy pressure is
positive [31]. In the present work the calculated Cauchy pressure at ambient conditions has a positive value which allows
us to say that BaNpO3 is ductile in nature. However, the applied stress decreases the ductility and at 10Gpa and onwards, it
becomes a brittle material.
In solid state physics, the anisotropy (opposite of isotropy) is a property that an anisotropic material can present dif-
ferent characteristics (such as the mechanical, electronic, optical properties etc) in the different directions of its structure.
The degree of anisotropy in solids can be defined by Zener anisotropy factor (A) [32]. For a material which is completely
isotropic, the A factor takes the value 1, when the value of A is smaller or greater than unity, it is the measure of elastic
 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779 1775

Fig. 4. Continued

anisotropy and is given determined by eq. (3).

2C44
A= (3)
C11 − C12
The calculated value of Zener anisotropy for BaNpO3 at 0 GPa is far less than unity and therefore, it is anisotropic in
nature i.e. it will have different characteristics like optical, mechanical etc in different directions of its structure. At the
same time the reversal in anisotropic values is reflected from the observed values at higher pressures.
In order to check for bonding forces, Poisson’s ratio (ν ) provide us valuable information regarding the characteristics
and the nature of bonding. The lower and upper limit of (ν ) is 0.25 and 0.50 respectively for the central forces in solids
[30–32]. The value of (ν ) for covalent materials is very small 0.1, the value of (ν ) for ionic materials is 0.25 and for metallic
materials the value of (ν ) typically 0.33. The reported value of (ν ) in Table 4 for BaNpO3 lies in between the restrictions,
thus signifying a mixture of ionic as well as metallic type inter-atomic bonding for BaNpO3 , this type of mixture of bonding
is mostly found in intermetallic materials. There is a little effect of applied pressure on this material because the more
nearness of electronic charges does not allow them to penetrate deeper due to limiting repulsions from neighbouring charge
densities.

3.4. Thermal properties

The thermodynamic properties of BaNpO3 perovskite were explored by using the, quasi-harmonic Debye model via
Gibbs2 code [33], which is explained in detail within the corresponding equations elsewhere [34]. Thermodynamic quanti-
ties such as Debye Temperature (θ D ) specific heat capacity (CV ), Grueinessien parameter (γ ), Entropy, thermal expansion (α ),
etc. for this material were computed to determine their pressure and temperature dependence. Since, the quasi-harmonic
model remains fully valid around 0–10 0 0 K, therefore the thermal properties are determined in this temperature range. The
effect of pressure has been studied in the range of 0–40 GPa.
The Debye temperature θ D is a very important physical quantity that represents the behaviour of the heat capacity of
solids and provides us a lot of information about the characteristics of a solid material under the effect of temperature.
Debye temperature also gives us information about the temperature of a crystal’s highest normal mode of vibration. At low
temperature, the vibrational excitations arise solely from acoustic vibrations. Hence, at low temperatures, Debye temper-
ature calculated from elastic constants is the same as that determined from specific heat measurements. There are many
1776 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779

Fig. 5. Relationship of (a) Debye temperature (θD ), (b) Bulk modulus (B), (c) Thermal expansion (α ), (d) entropy, (e) Grüneisen parameter (γ ) and (f)
Specific heat (CV ) for BaNpO3 within the temperature and pressure range (0–500 K; 0–40 GPa).
S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779 1777

Fig. 5. Continued
1778 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779

theoretical models which allow us to calculate θ D . One of the standard methods to calculate Debye temperature θ D is from
elastic constant data, since θ D may be estimated from the average sound velocity, ν m by the following equation [35].

h
3
1/3
θD = Vm (4)
kB 4π Va
where h is Plank’s constant, kB Boltzmann’s constant and Va is the average atomic volume. The average wave velocity is
given by Vm and is determined by the relation given in ref. [21]. All the obtained values for the longitudinal and transverse
elastic sound velocities, Debye temperature, are grouped in Table 4. The Debye temperature increases from 356 K at 0Gpa to
406 K at 10 Gpa.
The temperature/pressure dependence of Debye temperature and bulk modulus is shown in Fig. 5 (a-b). Both, these
quantities show a slight decrease with increasing temperature, but a gradual increase is observed along the pressure gradient
from 0–40 GPa. The computed values of Bulk modulus and θ D at 0 K are similar to those obtained from elastic constants. It
is well known that hard materials have higher Debye temperatures. This is the case that the Debye temperature is higher
for higher pressures due to the increase in hardness of the material. Also, the Grüneisen parameter and entropy display an
increase with increasing temperature and decrease with increasing pressure. At 0 K and 0 GPa, the value of γ is 2.00 and it
reaches up to 2.20 at 500 K. Thus a gradual increase in γ is observed at ambient conditions, while as the applied pressure
makes constraints this increase to a lesser amount. Similar results have been observed for BaAmO3 and SrAmO3 compounds
of the same family [21,22].
The specific heat capacity CV at high temperatures, approaches a constant value and at low temperatures, it follows
the Debye model (CV (T)/T3 ). This is due to the fact that the long wavelength vibration modes of the lattice are populated
only and these modes could be approximated by treating the lattice as a continuum [36]. However, at sufficiently high
temperatures, the classical behavior (CV (T)/3R for mono-atomic solids) is observed, which is in agreement with the law
of Petit and Dulong [37]. From Fig. 5, it is clearly visible that the heat capacity increases with the temperature at the
same pressure and decreases with the pressure at the same temperature, the influences of the temperature on the heat
capacity are much more substantial than that of the pressure. Unfortunately, due to the lack of theoretical and experimental
results we could not match our results. But this report can act as reference data/guide to future experimental or theoretical
investigations.

4. Conclusion

A first attempt on cubic BaNpO3 has been put forward to investigate the effect of pressure and temperature on the
electronic, mechanical and thermal properties via combined GGA and GGA+U study within FP-LAPW method in this work.
From our study we predicted that BaNpO3 is stable in ferromagnetic phase. The spin polarized band and DOS plots describe
the compound as half-metallic in nature. The pressure dependency of various elastic parameters has been predicted in this
study. The calculated values of elastic constants obey properly the cubic stability conditions. The predicted value of Zener
anisotropy factor designates the material as isotropic and the B/G ratio characterises the same as ductile in nature. From the
value of Poisson ratio we conclude that BaNpO3 has a mixture of ionic and metallic bonding. Thermodynamic properties and
their pressure and temperature dependency have been calculated by employing Gibbs2 code, wherein the electronic, thermal
and vibrational contributions are taken into consideration. Debye temperature θD was estimated from average sound velocity
as well as quasiharmonic Debye model and the observed results are nearly same. Most of the studied properties are reported
for the first time and can serve as the reference data to further the experimental investigations.
Author Contribution: All the authors have contributed equally to this piece of research work. And are aware of the publi-
cation of this article.

References

[1] M.W. Davidson, G.F. Lofgren, J. Geol. Edu. 39 (1991) 403.

[2] P. Zubko, S. Gariglio, M. Gabay, P. Ghosez, J.M. Triscone, Annu. Rev. Condens. Matter Phys. 2 (2011) 141.
[3] S. Fred, Hichernell, IEEE 52 (2005) 737.
[4] S.A. Khandy, D.C. Gupta, RSC. Adv. 6 (2016) 97641.
[5] M. Bibes, A. Barthélémy, Nat. Mater. 7 (2008) 425.
[6] S.A. Khandy, D.C. Gupta, J. Magn. Magn. Mater. 441 (2017) 166.
[7] B. Kanellakopulos, C. Keller, R. Klenze, Stollenwerk, Physica B 102 (1980) 221.
[8] S.A. Khandy, D.C. Gupta, Mater. Chem. Phys. 198 (2017) 380.
[9] Y. Hinatsu, J. Alloys Compounds. 193 (1993) 113.
[10] W.T. Fu, D. Visser, K.S. Knight, D.J.W. Ijdo, J. Solid State Chem. 177 (2004) 1667.
[11] Z. Ali, I. Ahmad, A.H. Reshak, Physica B 410 (2013) 217.
[12] P. Hohenberg, W. Kohn, Phys. Rev. B 64 (1964) 136.
[13] L. Hedin, B.I. Lundqvist, J. Phys. C 4 (1971) 2064.
[14] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
[15] S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57 (1998) 1505.
[16] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kuasnicka, J. Luitz, WIEN2K, an augmented plane wave + local orbitals program for calculating crystal proper-
ties, wien, australia k.schwarz technical universitat; isbn 3-9501031-1-2 (2001).
[17] Z. Wu, R.E. Cohen, Phys. Rev. B 73 (2006) 235116.
[18] J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100 (2008) 136406.
 S.A. Dar et al. / Chinese Journal of Physics 55 (2017) 1769–1779 1779

[19] P.E. Blochl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49 (23) (1994) 16223.
[20] T. Charpin. A package for calculating elastic tensors of cubic phases using WIEN: laboratory of Geometrix F-75252 (Paris, France) (2001).
[21] S.A. Dar, V. Srivastava, U.K. Sakalle, S.A. Khandy and D.C. Gupta, J. Supercond. Nov. Magn., doi:10.1007/s10948- 017- 4181- 7.
[22] S.A. Dar, V. Srivastava and U.K. Sakalle, J. Supercond. Nov. Magn., doi: 10.1007/s10948- 017- 4155- 9.
[23] A. Souidi, S. Bentata, W. Benstaali, B. Bouadjemi, A. Abbad, T. Lantri, Mater. Sci. Semicond. Process. 43 (2016) 196.
[24] P. Rvindram, L. Fast, P.A. Korzhavyi, B. Johansen, J. Appl. Phys. 84 (1998) 4891.
[25] V. Kanchana, G. Vaitheeswaran, A. Svane, A. Delin, J. Phys. Condes Matter. 18 (2006) 9615.
[26] B. Sahli, H. Bouafia, B. Abidri, A. Abdellaoui, S. Hiadsi, A. Akriche, N. Benkhettou, D. Rached, J. Alloys Compounds 635 (2015) 163.
[27] S.A. Khandy, D.C. Gupta, RSC. Adv. 6 (2016) 48009.
[28] R. Hill Proc, Phy. Soc. London 65 (1952) 349.
[29] S.F. Pugh, Philo. Mag. 45 (1954) 823.
[30] S. Yousuf, D.C. Gupta, Mat. Chem. Phys. 192 (2017) 33.
[31] T.M. Bhat, D.C. Gupta, J. Elec. Mater. 45 (2016) 6012.
[32] S.A. Khandy, D.C. Gupta, Int. J. Qua. Chem. (2017), doi:10.1002/qua.25351.
[33] M.A. Blanco, E. Francisco, V. Luania, Comput. Phys. Commun. 158 (2004) 57.
[34] X.P. Wei, Y.D. Chu, X.W. Sun, J.B. Deng, Eur. Phys. J. B 86 (2013) 450.
[35] O.L. Anderson, J. Phys. Chem. Solids 24 (1963) 909.
[36] Z. Wan, Y. Yu, H.F. Zhang, T. Gao, X.J. Chen, C.J. Xiao, Eur. Phys. J. B 85 (2012) 181.
[37] O. Sahnoun, H.B. Benziane, M. Sahnoun, M. Driz, C. Daul, Comp. Mater. Sci. 77 (2013) 316.