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First-principles investigation on structural, elastic, electronic and

thermodynamic properties of filled skutterudite PrFe4P12 compound for
thermoelectric applications

Article  in  Molecular Simulation · September 2013

DOI: 10.1080/08927022.2013.854898

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First-principles investigation on structural, elastic,

electronic and thermodynamic properties of filled
skutterudite PrFe4P12 compound for thermoelectric
applications
a a a b
Mohammed Ameri , Belfedhal Abdelmounaim , Mokhtar Sebane , Rabah Khenata , Dinesh
c d ae a f
Varshney , Bachir Bouhafs , Y. Al-Douri , Keltouma Boudia & Ibrahim Ameri
a
Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89,
Sidi Bel-Abbes, 22000, Algeria
b
Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M),
Département de Technologie, Université de Mascara, Mascara, 29000, Algeria
c
Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University,
Khandwa Road Campus, Indore, 452001, India
d
Modeling and Simulation in Materials Science Laboratory, Physics Department, University
Djillali Liabes, Sidi Bel-Abbes, Algeria
e
Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis,
Malaysia
f
Faculty of Exact Sciences, Department of Physics, Djillali Liabes University, PO Box 089,
22000, Sidi Bel Abbes, Algeria
Published online: 03 Dec 2013.

To cite this article: Mohammed Ameri, Belfedhal Abdelmounaim, Mokhtar Sebane, Rabah Khenata, Dinesh Varshney, Bachir
Bouhafs, Y. Al-Douri, Keltouma Boudia & Ibrahim Ameri , Molecular Simulation (2013): First-principles investigation on
structural, elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12 compound for thermoelectric
applications, Molecular Simulation, DOI: 10.1080/08927022.2013.854898
To link to this article: http://dx.doi.org/10.1080/08927022.2013.854898

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 Molecular Simulation, 2013
http://dx.doi.org/10.1080/08927022.2013.854898

First-principles investigation on structural, elastic, electronic and thermodynamic properties of

filled skutterudite PrFe4P12 compound for thermoelectric applications
Mohammed Ameria, Belfedhal Abdelmounaima, Mokhtar Sebanea, Rabah Khenatab, Dinesh Varshneyc, Bachir Bouhafsd,
Y. Al-Dourie*, Keltouma Boudiaa and Ibrahim Amerif
a
Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi Bel-Abbes 22000, Algeria;
b
Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara,
Mascara 29000, Algeria; cMaterials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road
Campus, Indore 452001, India; dModeling and Simulation in Materials Science Laboratory, Physics Department, University Djillali
Liabes, Sidi Bel-Abbes, Algeria; eInstitute of Nono Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia;
f
Faculty of Exact Sciences, Department of Physics, Djillali Liabes University, PO Box 089, 22000 Sidi Bel Abbes, Algeria
(Received 19 July 2013; final version received 8 October 2013)

Filled skutterudite compound PrFe4P12 is studied using the full potential linear muffin-tin orbital method with the local
Downloaded by [University of Malaya] at 00:16 04 December 2013

density approximation for the exchange correlation potential to investigate the systematic trends for structural and elastic
properties of the cubic PrFe4P12 skutterudite. The calculated ground state quantities such as the lattice constant and internal
free parameters are in fairly good agreement with the available experimental data. The elastic constants and their pressure
dependence are obtained by calculating the total energy versus volume-conserving strains using the Mehl model. Pressure
and temperature effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat
capacity are obtained in the range of 0 – 30 GPa and 0 – 1000 K. Reduction of bulk modulus and Debye temperature with
temperature essentially indicates the thermal softening of the rare earth-filled skutterudites lattice.
Keywords: elasticity; density functional theory; thermal properties

1. Introduction band energy and thermoelectricity of filled skutterudites

The rare earth-filled skutterudites RT4X12 (R ¼ rare earth; LaFe4Sb12 and CeFe4Sb12, Khenata et al. [11] have reported
T ¼ Fe, Ru or Os; X ¼ P, As or Sb) exhibit a wide range of first-principles calculations of the elastic, electronic and
electrical and magnetic properties that have recently optical properties of the filled skutterudites CeFe4P12 and
attracted much attention due to their extremely high thermo ThFe4P12. Using APW þ lo method, Hachemaoui et al.
power. These materials crystallise in the cubic skutterudites [12] studied the elastic, electronic and optical properties of
structure (space group Im3).[1 – 3] For several decades, the the filled skutterudites CeFe4As12 and CeFe4Sb12. Recently,
filled skutterudite family of compounds dominates a rich Hachemaoui et al. [13] have also predicted the structural
variety of interesting phenomena as strongly correlated and elastic properties for a series of cubic skutterudites
electron systems. Especially, PrFe4P12 compound exhibits a LaFe4A12 (A ¼ P, As and Sb) under pressure by means of a
strange jump in the resistivity on lowering temperature. full-potential linearised plane-wave method (APW þ lo).
Furthermore, a pressure-induced insulating phase was
reported in PrFe4P12, with a phase transition at low
temperature of about 6.5 K.[4 –8] The phase transition is 2. Computational method
possibly accompanied by antiferromagnetic ordering above For the compound skutterudites PrFe4P12, we note the
2.4 GPa at low temperatures.[9] The purpose of this work is positions of the atom are listed in Table 1. Figure 1 shows
to clarify the physical properties of filled skutterudite the atomic positions in a cubic structure PrFe4P12.
compound PrFe4P12 within the density functional theory
(DFT) in order to complete the interesting experimental and
theoretical investigations underway. Atom Atomic positions
We admit that limited data are available describing the
structural, elastic, electronic and thermodynamic properties Pr (0, 0, 0)
Fe (21/4.1/4.1/4) (1/4, 2 1/4,1/4) (1/4, 1/4, 2 1/4)
of filled skutterudite PrFe4P12 compound. In an effort to P (0, y, z) (0, y, 2 z) (z, 0, y)
understand the electronic properties and atomic bonding in (2z, 0, y) (y, z, 0) (y, 2 z, 0)
filled skutterudites, band structure calculations have been (0, 2 y, 2 z) (0, 2 y, z) (2z, 0, 2 y)
carried out. Nouneh et al. [10] have reported the (z, 0, 2 y) (2 y, 2 z, 0) (2 y, z, 0)

*Corresponding author. Email: yaldouri@yahoo.com

q 2013 Taylor & Francis
 2 M. Ameri et al.

Table 1. The number of plane wave (NPW), energy cut-off 3. Results and discussion
(in Ryd) and the MTS (in a.u.), used in our calculations. 3.1 Structural properties
PrFe4P12 The internal parameters y and z which define the position
of pnicogen atoms have been optimised by minimising the
NPW 34,412
Ecut-off (Ryd) 151
total energy with keeping the volume fixed at the
MTS (a.u.) Pr Fe P experimentally observed value, and are listed in Table 2.
3.076 1.832 1.907 Thus the optimised values of y and z are used to calculate
the total energy as a function of the total volume of the
skutterudites compound PrFe4P12 as shown in Figure 2. In
The calculations reported here, were performed using the order to determine the structural properties such as lattice
full potential linear muffin-tin orbital (FP-LMTO) method parameter a0, the bulk modulus B and its first derivative B0 ,
augmented by a plane-wave (PLW) basis [14,15] and the calculated total energy versus volume curve is fitted by
implemented in the Lmtart computer code. In this method, the Murnaghan’s equation of state (EOS) [19] given by the
the space is divided into an interstitial regions (IR) and non- following expression:
overlapping (MT) spheres centered on the atomic sites. In the
IR regions, the Fourier series represent the basic functions. !
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0
Inside MT spheres, the basic set is treated as a linear B0 V ðV 0 =VÞB 0 B0 V 0
EðVÞ ¼ E0 þ 0 þ1 2 : ð1Þ
combination of radial functions times spherical harmonics. B0 B0 0 B0 0 2 1
The charge density and the potential are represented inside
the muffin-tin radius (MTS) by spherical harmonics up to
lmax ¼ 6. The exchange-correlation effects are treated with The calculated values of the structural parameters along
the local density approximation (LDA) using the scheme with the available experimental data are illustrated in
developed by Perdew and Wang [16, 17]. The k-integration Table 2. The calculated lattice constant is in good
over the Brillouin zone is carried out up to (6, 6, 6) grid in the agreement with experimental data.[20] It deviates by about
irreducible Brillouin zone, using the tetrahedron method.[18] 1.5%. To date, no experimental or theoretical data for the
The values of the sphere radii, energy cut-off and the number bulk modulus and its pressure derivatives for the
of PLWs used in our calculations are listed in Table 1. investigated compound are available in the literature.

Figure 1. (Colour online) Model of the filled skutterudite structure.

 Molecular Simulation 3

Table 2. Lattice constant a0 (in Å), pnicogen atom-free internal parameters y and z, bulk modulus B (in GPa), its pressure derivative
B 0 and minimum energy at equilibrium E0 (in Ryd) (experimental data are given for comparison).

a0 y Z B B0 E0
PrFe4P12
Present 7.6776 0.3525 0.151 186.7916 3.6965 2 36821.45838
Exp. [19] 7.8126 0.3521 0.1508

3.2 Elastic properties where d 2 is the applied stress, which varies between
The elastic constants of materials describe its response to 5 £ 1024 and 2.5 £ 1023.
an applied stress or, conversely, the stress required to The application of this strain affects the total energy:
maintain a given deformation. Both stress and strain have
EðdÞ ¼ Eð2dÞ ¼ Eð0Þ þ ðC11 2 C 12 ÞV 0 d 2 þ O½d 4
ð3Þ
three tensile and three shear components, giving six
components in total. The linear elastic constants form a
where E(0) is the energy of the system to the initial
6 £ 6 symmetric matrix, having 27 different components,
state (without stress) andV0 is the volume of unit cell.
such that si ¼ Cij 1j for small stresses, s, and strains, 1.
Moreover, for an isotropic cubic crystal, the bulk modulus is
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[21] Any symmetry present in the structure may make

related to Cij constants according to the equation [26,27]:
some of these components equal and others may be fixed at
zero. Thus, a cubic crystal has only three different C 11 þ 2C 12
symmetry elements (C11, C12 and C44), each of which B¼ : ð4Þ
3
represents three equal elastic constants (C11 ¼ C22
¼ C33, C12 ¼ C23 ¼ C31, C44 ¼ C55 ¼ C66). A single For determining coefficient C44, the following monoclinic
strain with non-zero first and fourth components can give strain tensor is used.
stresses relating to all three of these coefficients, yielding a 2 3
very efficient method for obtaining elastic constants for the d
62 0 0 7
cubic system. Thus for the calculation of elastic constants 6 7
6 7
C11, C12 and C44 we have used the Mehl method [22 –25] 6 2 d 7
60 0 7
of imposing the conservation of volume of the sample 1 ¼ 6 2 7 ð5Þ
6 7
under the effect of pressure. To calculate the difference of 6 7
6 d2 7
elastic modulus, C11 – C12, we apply the following 40 0 5
orthorhombic strain tensor. ð4 2 d 2 Þ

2 3 which transforms the total energy to:

d 0 0
6 7 1
6 0 2d 7 EðdÞ ¼ Eð2dÞ ¼ Eð0Þ þ C 44 V 0 d 2 þ O½d 4
: ð6Þ
6 0 7 2
1 ¼ 6 7; ð2Þ
6 d2 7
40 0 5 Figure 3 represents the variation of the total energy, with
ð1 2 d 2 Þ respect to the square of the orthorhombic and monoclinic

–36821,30
Skutterudite: PrFe4P12 constraint othorhombic
–36818,5 –36821,32 constraint monoclinic
Total Energy (Ryd)

–36819,0 –36821,34
Total Energy (Ryd)

–36819,5 –36821,36

–36820,0 –36821,38
–36821,40
–36820,5
–36821,42
–36821,0
–36821,44
–36821,5
–36821,46
1000 1200 1400 1600 1800 2000 2200 –36821,48
Volume (a.u.)3 0,0005 0,0010 0,0015 0,0020 0,0025
δ2
Figure 2. Calculated total energies as function of unit cell
volume for PrFe4P12. The solid line red is given by Murnaghan’s Figure 3. The variation of the total energy with a monoclinic
EOS with the parameters listed in Table 2. and orthorhombic of stress of PrFe4P12.
 4 M. Ameri et al.

strains, used to determine C11 –C12 and C44, respectively. bonding of this compound should be assumed. Following
Combining Equations (3) and (4), one can easily determine the Pugh criterion [31], the critical value of the ratio B/G
the two elastic constants C11 and C12, while the third elastic separating the ductile and brittle behaviour of materials is
constant, of Equation (6), is deduced by C44. From the around 1.75; i.e. if B/G . 1.75, the material behaves in a
elastic constants we obtain the anisotropy parameter A (for ductile manner; otherwise the material behaves in a brittle
an isotropic crystal, A is equal to 1, while another value manner, the skutterudite PrFe4P12 is classified as a brittle
greater or less than 1 means that it is an anisotropic crystal), material.
Poisson’s ratio n characterises the tension of the solid
perpendicular to the direction of the force applied, Young’s
modulus E measures the resistance change from solid to its 3.3 Debye temperature
length expression and the shear modulus G measures the Debye temperature uD of PrFe4P12 is estimated by mean
resistance to movement of sliding planes in the interior of sound velocity vm, calculated from the elastic moduli,
the solid with planes parallel to the latter which is using Equation (9) [32]:
represented by the following equations:


2C44 h 3n 1=3
A¼ ; ð7Þ uD ¼ nm ; ð11Þ
C 11 2 C12 k B 4p V a
Downloaded by [University of Malaya] at 00:16 04 December 2013

where h is Planck’s constant, kB is the Boltzmann constant,

Va is the atomic volume and n is the number of atoms per
3B 2 E
n¼ ; ð8Þ unit volume. The average speed of sound is given by
6B Equation (10) [33]:

 
1 2 1 21=3
9BG ym ¼ þ ; ð12Þ
E¼ ; ð9Þ 3 y 3t y 3l
3B þ G
where vl and vt are longitudinal and transverse speeds of
sound obtained using the shear modulus G and the bulk
C11 2 C12 þ 3C 44 modulus B using Equations (12) and (13), respectively
G¼ ; ð10Þ
5 [34]:

where B is the bulk modulus given by Equation (3). The  1=2

3B þ 4G
calculated elastic constants Cij, the shear modulus G, yl ¼ ; ð13Þ
3r
Young’s modulus E, Poisson’s ratio (n) and the anisotropic
parameter A are summarised in Table 3. From these results,
we find that the stability criteria [28,29]: C11 –C12 . 0,
C11 . 0, C44 . 0, (C11 þ 2C12) . 0 and C12 , B , C11,  1=2
are satisfied for the studied skutterudites, and, therefore, it is G
yt ¼ ; ð14Þ
elastically stable. From Tables 2 and 3, we can see that the r
calculated value of the bulk modulus B from the elastic
constants has nearly the same value as that obtained from where r is the density obtained from the lattice constants
the fit points Etot (V) using the Murnaghan’s EOS [18]. This and crystal molecular masses. The calculations are
gives us a good estimate of the precision and accuracy of the documented in Table 4 for PrFe 4P12 using LDA
elastic constants of PrFe4P12. Based on the value of A listed approximation. It should be noted that there is no
in Table 3, PrFe4P12 is anisotropic. A typical Poisson’s ratio experimental or theoretical data in the literature for
value for covalent materials is about 0.1, whereas that for comparison with our results. Thus, our results can be
ionic materials is about 0.25.[30] Our calculated Poisson’s considered as a prediction of the Debye temperature for
ratio is found to be equal to 0.15, meaning that a covalent this compound.

Table 3. Calculated elastic constant C11, C12, C44 (in GPa), bulk modulus (in GPa), Young’s and shear modulus E, G (in GPa), Poisson’s
ratio n and the anisotropic parameter A for PrFe4P12.

C11 C12 C44 B ¼ (C11 þ 2C12)/3 G E n A B/G

437.557 61.4087 156.288 186.791533 169.00246 389.53 0.152 0.831 1.10

Table 4. Calculated density (r, in g cm23), longitudinal,
transverse and average sound velocities (vl, vt and vm, respectively,
in m s21), and Debye temperature (uD, in K) for the PrFe4P12
compound.
r vl vt vm uD
5.142 8953.669 5734.029 6299.3326 791.4841
3.4 Electronic properties
The electronic band structure is important to judge
whether our material is promising for thermoelectric
applications. We have calculated the electronic band
structure of filled skutterudite PrFe4P12 compound at its
equilibrium lattice constant at different high symmetry
points in the Brillouin zone. We have plotted the band
structure for PrFe4P12 compound in Figure 4.
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The valence and conduction bands overlap consider-
ably and the band structure exhibited a small pseudo gap
separating the valence and conduction bands which
appears above the Fermi level (indicated by a dashed
horizontal line). In order to see more clearly the dispersion
of the band structure around the Fermi level, Figure 4 also
shows a part of the band diagram on an expanded energy
scale. One can clearly see that there is a small but non-zero
band gap around the Fermi level. Our calculated value of
Figure 4. (Colour online) Band structure for PrFe4P12. A dotted line indicates the Fermi energy (EF).
Molecular Simulation 5
the energy band gap is about 0.00325 Ryd which is twice
larger than that calculated by Galvan (0.00147 Ryd) using
the tight binding method.[35]
3.5 Thermodynamic properties
To investigate the thermal properties of PrFe4P12
compound under high temperature and high pressure, we
have used the quasi-harmonic Debye approximation as
implemented in Gibbs program [36] and has been applied
with success in previous works.[37,38] In our case, the
basic input parameters obtained from the energy-volume
data are calculated using the generalised gradient
approximation of Perdew – Burke – Ernzerhof and the
thermal properties are determined in the temperature
range from 0 to 1000 K in which the quasi-harmonic model
remains fully valid. The pressure effect is studied in the
range from 0 to 30 GPa. The temperature effect on the
lattice parameter of PrFe4P12 compound is documented in
Figure 5(a).
It can be seen that the lattice parameters increase
linearly with increasing temperature. The rate of increase
is almost zero from T ¼ 0 to 100 K and becomes very
moderate for T . 100 K. On the other side, as the pressure
increases, the lattice parameter decreases at a given
 6 M. Ameri et al.

(a) 0 GPa 15 GPa 30 GPa (a)

450
240
400
230 350
p=0 GPa

Cv(J mol–1 K–1)

300 p=15 GPa
Volume (A3)

220 250 p=30 GPa

200
210
150
100
200
50

190 0
0 100 200 300 400 500 600 700 800 900 1000 0 100 200 300 400 500 600 700 800 900 1000
Temperature (K) Temperature (K)
(b)
30 GPa 15 GPa 0 GPa 4.0
(b)
320 3.5
300 3.0
Bulk modulus (GPa)
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280 2.5

α(105K–1)
260 2.0
240 1.5
p=0 GPa
220 1.0 p=15 GPa
0.5 p=30 GPa
200

180
0 100 200 300 400 500 600 700 800 900 1000
Temperature (K)
Figure 5. The variation of the primitive cell volume (a) and the
bulk modulus (b) as a function of temperature at different
pressures of PrFe4P12.
temperature. Generally speaking, the lattice constant
increases as the temperature increases, and decreases as
the pressure increases. The calculated equilibrium
primitive cell volume v at zero pressure and room
temperature is 227.03 Å3. In Figure 5(b), we present the
variation of bulk modulus B with temperature at several
pressures. It can be seen that B is nearly constant from 0 to
100 K and decreases linearly with increasing temperature
for T . 100 K. It indicates thermal softening of the rare
earth-filled skutterudites lattice. The compressibility
increases with increasing temperature at a given pressure
and decreases with pressure at a given temperature.
At 300 K and zero pressure, the calculated bulk modulus
value for the herein studied compound is 184.69 GPa.
We note that at zero pressure, B is lower than at higher
pressures. This essentially implies that the rare earth-filled
skutterudites lattice is stiffened with increase in pressure
and becomes stiffer at higher pressure. The mechanical
stiffened bulk modulus in rare earth-filled skutterudites
lattice is attributed to bond compression and bond
strengthening due to lattice vibration.
The knowledge of the heat capacity of a substance
provides essential insight into its vibrational properties
and is also mandatory for many applications, so the
variation of the heat capacity at constant volume CV versus
0.0
0 100 200 300 400 500 600 700 800 900 1000
Temperature (K)
Figure 6. The variation of the heat capacity CV (a) and thermal
expansion a (b) as a function of temperature at different pressures
of PrFe4P12.
temperature at 0, 10, 20 and 30 GPa pressures for PrFe4P12
is shown in Figure 6(a). It is worth mentioning from this
figure that the CV curve shows a sharp increase up to
700 K, and then increases slowly at high temperatures.
At high temperature, CV is close to a constant value
416.62 J mol21 K21, which is the so-called Dulong –Petit
limit [39], which is common to all solids at high
temperature. In view of Figure 6(a), it is clear that when
T , 700 K, the heat capacity CV depends on both
temperature and pressure (CV is proportional to T 3.[40]).
The variation of the heat capacity versus temperature
exhibits a similar feature at different pressures. Figure 6(b)
presents the effect of temperature on the thermal expansion
coefficient (a), it is shown that the thermal expansion
coefficient (a) increases as temperature increases. At a
given pressure, the thermal coefficient a increases sharply
with increasing temperature up to 600 K. Above this
temperature, a gradually approaches to a linear increasing
with enhanced temperature. At zero pressure and 300 K, the
thermal expansion a is 2.820812 £ 1025 K21.
The Debye temperature (uD) is an important parameter,
characteristic of the thermal properties of solids. It is used
to distinguish between the high and low temperature
regions in solids. The dependence of Debye temperature
uD as a function of temperature and pressure is shown in
Figure 7. From this figure, one can notice that uD decreases

800
780
760
740
720
D(K)
700
680
p=30 GPa
660 p=15 GPa
640 p=0 GPa
620
600
0 200 400 600 800 1000
Temperature (K)
Figure 7. The variation of the Debye temperature as a function
of temperature at different pressures of PrFe4P12.
with increasing temperature or in other words the
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resistance to deformation by stress decreases. A reduced
uD infers to the thermal softening of the rare earth-filled
skutterudites lattice at different pressures. It can be seen
from Figure 7 that (uD) is nearly constant from 0 to 100 K
and decreases linearly with increasing temperature. At
fixed temperature, the Debye temperature increases with
the increase in pressure. At zero pressure, uD is lower than
that at higher pressures. It implies that the rare earth-filled
skutterudites lattice is stiffened at higher pressure. Our
calculated (uD) at zero pressure and ambient temperature is
found to be equal to 624.16 K. This might be an indication
that the quasi-harmonic Debye model is a very reasonable
alternative to account for the thermal effects with no
expensive task in terms of computational time.
4. Conclusion
In summary, this work contributes to the structural,
electronic and elastic Pr-based filled skutterudite com-
pounds PrFe4P12 by the FP-LMTO method within the
DFT. The deduced results are in good agreement with the
experimental data found in the literature. We gave a
prediction of the Debye temperature uD, shear modulus G,
Young’s modulus E, Poisson’s ratio n and the anisotropy
parameter A for this compound. Energy bands indicate that
this compound is a semi-metal with a clear distinction
between conduction band and valence band. A very flat
band along the symmetry axis G – G was determined in the
range of 0.0325 Ryd. Furthermore, following the quasi-
harmonic Debye model, the dependences of the volume,
bulk modulus, heat capacities and Debye temperature on
temperature and pressure were obtained successfully.
Acknowledgements
R.Kh. extends his appreciation to the Deanship of Scientific
Research at King Saud University for funding the work through
the research group project No RGP-VPP-088. Y.A. would like to
Molecular Simulation 7
acknowledge the full financial support presented by TWAS-Italy
for his visit to JUST-Jordan under TWAS-UNESCO
Associateship. B.B. thanks the Abdus-Salam International Center
for Theoretical Physics (Trieste-Italy). B.B. would like to thank
the Abdus-Salam International Center for Theoretical Physics
(Trieste-Italy).
References
[1] Grandjean F, Gerard A, Braun DJ, Jeitschko W. Some physical
properties of LaFe4P12 type compounds. J Phys Chem Solids.
1984;45:877–886.
[2] Jeitschko W, Braun DJ. LaFe4P12 with filled CoAs3-type structure
and isotypic lanthanoid-transition metal polyphosphides. Acta Cryst
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