Enhancement in physical properties of Pb-Based Perovskite Oxides

(P bGeO3): Ab initio Calculation

arXiv:2301.13493v1 [cond-mat.mtrl-sci] 31 Jan 2023

M. Agouri1 , A. Waqdim1 , A. Abbassi1,∗, M. Ouali1 , S. Taj1 , B. Manaut1,†, M. Driouich1

1
Laboratory of Research in Physics and Engineering Sciences,
Sultan Moulay Slimane University, Polydisciplinary Faculty, Beni Mellal, 23000, Morocco.

February 1, 2023

Abstract

In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic
P bGeO3 perovskite oxide are presented and computed using the WIEN2k code. The structural
properties have been evaluated and they are in good agreement with the theoretical and exper-
imental data. A phonon dispersion is made and it reveals that the cubic P bGeO3 perovskite is
dynamically stable. In addition, the electronic properties of P bGeO3 shows an opening gap energy,
meaning a semiconductor behavior with an indirect band gap equal to 1.67 eV . Moreover, the
obtained elastic constants of cubic P bGeO3 satisfy Born’s mechanical stability criteria, and this in-
dicates that our compound behaves as a stable ductile material. The temperature-pressure effects
on thermodynamic parameters are investigated using the Gibbs2 package. Finally, based on the
obtained results about the cubic P bGeO3 perovskite properties, we assume that this compound
will have potential applications.

Keywords: DFT, Elastic, Thermodynamic, Perovskite, WIEN2K, mBJ.

∗
Corresponding author, E-mail: abbassi.abder@gmail.com
†
Corresponding author, E-mail: b.manaut@usms.ma

1
 2

1. Introduction

Since the discovery of CaT iO3 [1], the perovskite oxides family has been a major subject of interest,
and this is mainly due to its multi-functional character [2, 3]. It has received great attention for its
exploitation in many applications such as solar cells [4], spintronic and optoelectronic [5, 6]. The
exploitation of these materials mainly depends on their flexible structure, variable formula, and also
their various properties [7,8]. Consequently, a lot of experimental and theoretical studies have proved
that the perovskite oxides family has unique physical properties like photoelectric [9], magnetic [10],
ferroelectric [11],.. etc.
Pb-based perovskite oxides have long been investigated for their rich and interesting properties.
They are considered proper candidates in energy conversion such as in piezoelectric and ferroelec-
tric devices [12]. Recently, several experimental and theoretical studies have been interested on
Lead-based perovskite oxides. The unit cell compounds of P bXO3 (X = T i, V ) were synthesized,
and their crystal structures are determined using Neutron and X-ray diffraction [13, 14]. In ad-
dition, these compounds have largely been used in ferroelectric and optical sensors [15, 16]. The
P bZrx T i1−x O3 (x = 0, 0.4, 0.6, 1) were prepared and investigated, proving the exploitation of
these compounds in optical applications [17]. The structural, magnetic, and electronic properties
of tetragonal structures (P bmm and P 4/mmm) of P bM nO3 were calculated theoretically using the
density functional theory (DFT) approach [18]. Besides, J.B. Goodenough et al., showed in [19] the
varied roles of P b in transition-metal P bT M O3 (T M = V, M n, N i, M n, T i, F e, Ru) perovskites.

Due to its excellent and unique physical properties, Cubic P bGeO3 perovskite oxide have received
more attention in both experimental and theoretical physics. In addition, the P bGeO3 perovskite
crystallizes in cubic structure which is reported in experimental and theoretical works [20]. Us-
ing X-ray photoelectron spectroscopy, they have calculated the binding energy of the P bGeO3 and
P b5 Ge3 O11 phases and showed their optical transmission characteristics [11]. Other researchers
showed that P bGeO3 is considered an interesting choice for lithium batteries [21, 22]. Theoretically,
optoelectronic and thermoelectric properties of cubic P bGeO3 were evaluated within the DFT ap-
proach [23].
In this paper, we investigate the electronic, structural, thermodynamic and elastic properties of cu-
bic P bGeO3 perovskite oxide using Full Potential Linearised Augmented Plane Wave (FP-LAPW)
method within the DFT approach. Our report is structured as follows: We start with computa-
tional procedures, and then we analyze and discuss the obtained results about the studied physical
 3

properties of P bGeO3 perovskite. Finally, a conclusion of the main results is given in the last section.

2. Computational details

In this paper, we investigate the physical properties of cubic P bGeO3 perovskite oxide by using the
FP-LAPW method within DFT approach [24] as implemented in the WIEN2k code [25]. Based on
the Perdew-Burke-Ernzerhof approximation (PBE-GGA) [26] and modified Becke-Johnson (mBJ)
exchange potential [27], we have studied the structural and electronic properties of the P bGeO3
perovskite oxide. The elastic parameters have been determined using ElaStic-1.1 package [28]. The
separation energy between core and valence electrons is −10.0 Ry. The number of plane waves is
limited by RM T × Kmax = 8. The lmax parameter is taken to be 10 and the Fourier expanded change
density is Gmax = 12. The integration of first Brillouin zone is performed with (6 × 6 × 6) k-points
grid in reciprocal space. The crystal structure is designed using VESTA program [29].
The thermodynamic parameters of the cubic P bGeO3 are determined by using the quasi-harmonic
Debye model [30, 31]. The non-equilibrium Gibbs function G∗ (P, V, T ) is defined by the following
equation :
G∗ (P, V, T ) = E(V ) + P V + Hvibration [ΘD (V ), T ], (1)

where P V represents the constant hydrostatic pressure condition and E(V ) is the equilibrium energy
per unit cell.
The Hvibration [ΘD (V ), T ] denotes the vibrational term, which can be written as:
  
9ΘD 
−ΘD /T
 ΘD
Hvibration (ΘD (V ), T ) = mKB T + 3 ln 1 − e −D , (2)
8T T
 
where m represents the number of atoms per formula and D ΘTD is the Debye integral.
The Debye temperature ΘD is expressed as :
r
~  2 1/2 1/3 Bs
ΘD = 6π V m f (σ) , (3)
KB M
where M stands for the molecular mass per unit cell.
The adiabatic bulk modulus BT is approximately defined as the static compressibility :
d2 E(V )
BT ≈ B(V ) = V . (4)
dV 2
The G∗ (P, V, T ) function is minimized with respect to the volume V as:
 ∗ 
dG (P, V, T )
. (5)
dV P,T
 4

By solving the equation (5), we find the thermal equation of states V (P, T ).
The thermal expansion α, bulk modulus B and the heat capacity (at volume constant) CV are
successively given by the following equations [30]:
γCV
α= , (6)
BT V

d2 G∗ (P, V, T )
 
BT = V , (7)
d2 V P,T
  
Θ 3Θ/T
CV = 3mk 4D − Θ/T . (8)
T e −1

3. Results and discussions

3.1. Structure and stability

Perovskite oxide P bGeO3 was first optimized based on the experimental lattice parameter. P bGeO3
has an ideal cubic phase with a space group P m3m. The atomic coordinates of the primitive cell
of cubic P bGeO3 are defined as P b : (0, 0, 0), Ge : (1/2, 1/2, 1/2) and O : (0, 1/2, 1/2). Figure 1
shows the variation of the total energy as a function of the unit cell volume in addition to the flexible
structure of cubic P bGeO3 .

Figure 1: The crystal structure and the optimization plot of P bGeO3 .

The calculated values of lattice constant (a) and bulk modulus (B) of our compound are sum-
marized in table 1. We notice that the obtained results are in good agreement with the theoretical
and experimental works [20, 23].
 5

Compound a(Å) B(GP a) Methods

P bGeO3 3.8984 152.5279 Our work
3.9680 Exp [20]
3.8320, 3.8420, 3.9002, 198, 157.8647, 180.7519, Theory [20, 23]
3.8404, 3.8536, 3.8150. 181.9745, 201.1913.

Table 1: Calculated lattice constant (a) and Bulk modulus (B) of P bGeO3 compound.

In order to examine the dynamic stability of cubic P bGeO3 , we have calculated the phonon
dispersion using the supercell method within phonopy code [32]. Figure 2 presents the phonon
dispersion of our material P bGeO3 . According to this figure, the phonon dispersion curve of our
compound shows positive frequencies along the high symmetry directions, indicating the dynamic
stability of the cubic P bGeO3 phase.

Figure 2: Phonon dispersion curve of P bGeO3 .

4. Electronic properties

Regarding the electronic properties of cubic P bGeO3 , we have investigated the band structure, partial
and total density of state using PBE + TB-mBJ exchange-correlation potential. We mention that,
 6

the mBJ approach gives a large band gap energy, and it solves the problem of underestimation band
gap energy [27].
Figure 3 shows the obtained electronic band structure of P bGeO3 along the high symmetry directions
using the mBJ approach. We can see from this figure that P bGeO3 shows a semiconductor behavior.
In addition, we note that the valence band maximum (VBM) and the conduction band minimum
(CBM) are placed, respectively, at X and Γ points. This means that P bGeO3 has an indirect band
gap equal to 1.67 eV (Γ-X). Moreover, our result is consistent with other theoretical calculation
(A.Day et al. [23]).

Figure 3: Band structure of P bGeO3 using mBJ approach.

For a better illustration of the contribution of different band energies in the band structure, we
have calculated the partial and total density of states as presented in figure 4. We note that the
lower region of the valence band consists of all orbitals such as s − P b, sp − Ge and p of Oxygen
with hybridization between P b and Oxygen in TDOS. Near the Fermi level, the p−Oxygen is mixed
with s − P b which represents a strong hybridization of p and s of Oxygen and Lead, respectively.
The gap energy is clearly shown due to the contribution of the s − Ge and p orbitals of Oxygen. For
the conduction band (CB), a large dispersion of s orbital of Ge is observed, and it forms a covalent
chemical bond with the p orbital of oxygen. Similar results are shown in the case of SrGeO3 [33].
Besides, we observe a hybrid state between the p orbitals of P b and Oxygen around 5 eV .
 7

Figure 4: The partial and total density of the states of P bGeO3 using the mBJ approach.

4.1. Elastic properties

Elastic constants play a significant role in material engineering as it provides important information
about the ductility, brittleness, stillness, and also the mechanical stability of materials [34]. The
elastic properties of cubic P bGeO3 are investigated using the ElaStic1-1 package [28]. P bGeO3 is
a cubic crystalline structure, which has three independent elastic constants (C11 , C12 and C44 ).
Table 2 shows the calculated elastic constants of our compound using the modified Becke Johnson
(mBJ) approximation. We note that C11 represents the longitudinal distortion (compression) and
describes the hardness of the material, C12 is based on the transverse distortion (compression) and
C44 represents the resistance to shear deformation, which is based on the shear modulus [34].
The mechanical stability is verified using Born’s criteria that are given by [35]:



C11 − C12 > 0,

C44 > 0, (9)



C11 + 2C12 > 0.


From Table 2, the calculated elastic constants respect Born’s criteria, and this clearly means that
cubic P bGeO3 is mechanically stable. From table 2, one can see that the longitudinal distortion
 8

value is higher than C44 value, meaning a weak resistance to the shear modulus compared to the
longitudinal distortion [36].

Elastic Coefficients
Coefficient C11 C12 C44
PbGeO3 153.4 141.1 115.5

Table 2: The obtained elastic constants of the P bGeO3 compound.

Based on elastic constant Cαβ , The mechanical constants such as shear modulus (G), bulk modu-
lus (B), Cauchy pressure (C”), Pugh’s ratio (B/G), Poisson’s ratio (ν), anisotropy (A) are calculated
through the VRH (Voigt-Reuss-Hill) approximation by using the following formulas [37, 38]:
2C12 + C11 GR + GV 9BG 3B − 2G
B= , G= , Y = , ν= , (10)
3 2 3B + G 2(G + 3B)
where GR and GV are successively the shear modulus of Reuss and Voight approaches such that:
C11 + 3C44 − C12 5C44 (C11 − C12 )
GV = , GR = . (11)
5 3(C11 + C12 + 4C44 )
The obtained results of mechanical parameters are listed in table 3. The bulk and shear modulus
can be used to measure the rigidity of materials [37]. The calculated G and B values are 43.03 GP a
and 145.18 GP a, respectively. We notice that the B value found from elastic constants is nearer to
that obtained by fitting the Birch-Murnaghan equation of state. This comparison ensures that our
computed elastic constants are correct. In addition, Young’s modulus Y also deals with the hardness
or stillness of materials [39]. The obtained value of Y is equal to 117.49 GP a, which is important as
it is greater than 100. Therefore, we assume that P bGeO3 behaves as a hard material. Anisotropy
(A) is also an important parameter in industrial science for detecting micro-cracks in materials [40].
From table 3 the calculated value of A is 0.6, meaning that P bGeO3 shows an anisotropy aspect.
The Poisson’s ratio (ν), Cauchy pressure (C”) and Pugh’s ratio (B/G) reveal the ductile or brittle
aspect of materials. It is well known that the critical value of Pugh’s ratio (B/G) which separates
the ductile/brittle aspect is found to be 1.75. Consequently, a material will show a ductile aspect
for values of B/G higher than 1.75, while it shows a brittle nature for values of B/G less than this
critical value [41]. Another index of brittleness/ductility is the Cauchy pressure (C”). The positive
and negative values of C” are, respectively, related to the ductility and brittleness nature [42]. The
parameter of Poisson’s ratio (ν) is also a significant factor to distinguish the ductility/brittleness of
materials with its critical value which is 0.26. The material will be ductile (brittle) when the Poisson’s
ratio is higher (less) than 0.26 [43]. Based on these roles and the obtained results, we conclude that
P bGeO3 shows a ductility aspect.
 9

Mechanical Constants
Constant B(GPa) G(GPa) B/G Y (GPa) C” (GPa) ν A
PbGeO3 145.18 43.03 3.37 117.49 25.6 0.37 0.67

Table 3: The obtained values of shear modulus G, bulk modulus B, Pugh’s ratio B/G, Young’s
00
modulus Y , Poisson’s ratio ν, Cauchy pressure C and elastic anisotropic factor A of P bGeO3
compound.

4.2. Thermodynamic properties

The study of thermodynamic properties depending on temperature and pressure provides detailed
information about material applications and offers a point of view on their fabrication [44].
The thermodynamic parameters such as bulk modulus (B), volume (V ), thermal expansion (α),
Deybe temperature (θD ) and heat capacity (CV ) have been calculated using the Gibbs2 package
within the quasi-harmonic approach [30]. The temperature-pressure effects on thermodynamic pa-
rameters of cubic P bGeO3 perovskite oxide have been studied in the range of 0 to 1000 K for
temperature and 0 to 30 GP a for pressure.

Figure 5: Unit cell volume versus temperature of cubic P bGeO3 perovskite oxide at different pres-
sures.
 10

The effect of both pressure and temperature on the unit cell volume of cubic P bGeO3 perovskite
oxide is illustrated in figure 5. We notice that the volume increases with increasing temperature (ex-
pansion), and decreases with increasing pressure (compression). We also remark that the calculated
value of volume at 0 GP a and 0 K is in good agreement with what we found in the structural data.
The variation of bulk modulus B of P bGeO3 versus temperature at certain pressures is shown in
figure 6. We notice that the effect of temperature and pressure on the bulk modulus B is opposite
to their effect on the volume curve. Indeed, the bulk modulus B increases with increasing pressure,
and it decreases when we increase the temperature. Therefore, the compressibility decreases with
pressure at a certain temperature, while it increases with increasing temperature at a particular
pressure [45].

Figure 6: Bulk modulus versus temperature of cubic P bGeO3 perovskite oxide at different pressures.

4.2..1 Thermal expansion

The thermal expansion coefficient (α) of cubic P bGeO3 is calculated with respect to temperature
at certain pressures as displayed in figure 7. It is a significant parameter that provides information
about the inter-atomic forces of materials, and it is also linked to the anharmonicity of the lattice
interaction potential [46].
From figure 7, it can be seen that the expansion coefficient α increases rapidly up to 300 K, then
we observe a nearly linear increase at higher temperatures. On the other side, increasing pressure at
 11

a particular temperature leads to a decrease in the thermal expansion coefficient. This result indi-
cates that the P bGeO3 exhibits excellent volume invariance under high pressure [47]. Consequently,
increasing pressure and temperature have opposite effects on thermal expansion.

Figure 7: Thermal expansion (α) as a function of temperature of cubic P bGeO3 perovskite oxide at
different pressures.

4.2..2 Debye temperatures

The Debye temperature is a special temperature of solids which exhibits the temperature at which the
atomic vibrations of material reach their maximum of possible modes [48]. It is a proper estimation
of the rigidity of solids [49].
Figure 8 illustrates the Debye temperature versus temperature for P bGeO3 at given pressures. It is
obvious that the θD curve is approximately constant in the range of 0 to 100 K for all considered
values of pressure. This result indicates that the crystal experiences a weak anharmonicity and a slight
expansion in this temperature range. Beyond 120 K, the Debye temperature θD is reduced gradually
with increasing temperature, and this indicates a variation in the atomic vibration spectrum [50].
 12

Figure 8: Debye temperature (θD ) as a function of temperature of cubic P bGeO3 perovskite oxide
at different pressures.

4.2..3 Heat capacity

The heat capacity is not only a significant feature that provides the necessary information about the
vibrational characteristics of the lattice but also an obligatory parameter for many applications [51].
The variation of the heat capacity CV of our compound as a function of temperature is shown
in figure 9. We notice that the heat capacity presents a similar behavior with different pressures.
For a particular pressure, it can be seen that CV obeys T 3 at low temperatures, which accords
with the simple Debye model [52]. Then, the CV increases slowly with increasing temperature, and
it approaches the classical Dulong-Petit limit (3R × 5 atoms = 15R = 124.71 J/K.mol) at high
temperatures. [52].
 13

Figure 9: Heat capacity (CV ) with respect to temperature of cubic P bGeO3 perovskite oxide at
different pressures.

5. Conclusion

In this paper, we have studied the electronic, elastic, structural, and thermodynamic properties of cu-
bic P bGeO3 based on the FP-LAPW method. The mechanical and elastic parameters are evaluated,
and they prove that the cubic P bGeO3 is mechanically stable. In addition, the phonon dispersion
shows positive frequencies, confirming that the P bGeO3 compound is dynamically stable. Next, we
analyze the electronic properties which reveal that cubic P bGeO3 is a p-type semiconductor with an
indirect band gap. Finally, the thermodynamic parameters such as volume, Debye temperature, bulk
modulus, and heat capacity are predicted for the cubic P bGeO3 perovskite using quasi-harmonic
Debye approximation with pressure and temperature in the range of 0 to 25 GP a and 0 to 1000 K,
respectively. Overall, the discussed parameters exhibit the good efficiency of our material.
 14

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