Materials Today Communications 29 (2021) 102973

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Materials Today Communications

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Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the

context of density functional theory
Tanjun Ahmed a, Md Roknuzzaman b, Aldina Sultana a, Arpon Biswas a, Md. Safin Alam a,
Md Saiduzzaman a, *, Khandaker Monower Hossain c, *
a
Department of Materials Science and Engineering, Khulna University of Engineering & Technology (KUET), Khulna 9203, Bangladesh
b
School of Physics, University of New South Wales, Sydney, NSW 2052, Australia
c
Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh

A R T I C L E I N F O A B S T R A C T

Keywords: This study deals with the density functional theory to investigate the physical properties of rare earth oxides
Density functional theory CeMO3 (M = Co, Cu) by addressing the role of metal (Co/Cu) substitution. The optimized lattice parameters are
Electronic properties in excellent accordance with experimental findings. The electronic band structure and density of states reveal the
Optical functions
metallic nature of CeMO3. There is a considerable change in band structure after substituting Co with Cu. Optical
Mechanical properties
properties show some interesting results suggesting that CeMO3 (M = Co, Cu) is viable for UV detectors, anti-
Thermal properties
reflection coatings, solar cells, and other optoelectronic devices. The investigation of mechanical properties
enumerates the mechanical stability, ductility, and machinability of the studied perovskites. The elastic
anisotropy indices show the anisotropic behavior of the materials. Furthermore, CeCuO3 appears to be more
promising for thermal barrier coating than that of CeCoO3.

1. Introduction
The perovskite materials have gained considerable recognition due
to their diverse applications in technological fields. These compounds
are now being massively utilized in photovoltaic cells, optoelectronic
devices, photodetectors, and light-emitting diodes for their band gap,
long charge diffusion, high charge carrier mobility, small carrier effec­
tive mass, and high optical absorption [1–6]. The perovskites are slightly
less expensive and integrate extremely well into the economic infra­
structure. In recent years, many theoretical methods are being devel­
oped for computing material’s properties, such as electronic, magnetic,
mechanical, etc. The outcome of these approaches corresponds well to
and is fairly comparable to the experimental results [7–11]. The density
functional theory (DFT) is one of those theoretical techniques for
calculating structural, electrical, optical, magnetic, thermoelectric, and
thermodynamic properties of perovskites [12–16]. The general formula
of inorganic perovskite is ABX3, where A is a cation sits at the corner of
the unit cell, B is a metal ion holds the center of the unit cell, and X is a
halogen anion or oxygen anion locates at the center of each face of the
unit cell [17]. In this case, a rare-earth material Ce takes place at the
A-site, transition metal Co or Cu occupy the B-site, and oxygen holds the
X-site to make CeCoO3 and CeCuO3. The stable chemical and thermal
properties along with abundance make these transition metal oxides
highly potential candidates for pseudocapacitors [18–21]. The poor
conductivity of these perovskites limits electrochemical performance
[20,21] and leads them to be supercapacitors [21–24]. Modulation of
Mn4+ ion and vacancies of oxygen promotes LaMnO3 electrodes to work
as high-performance supercapacitors [25]. The solvothermally synthe­
sized LaCoO3 has high specific capacitance [26]. The specific capaci­
tance of perovskite LaNiO3, LaFeO3, LaCrO3, and LaMnO3 were reported
to be 106.58, 16.43, 24.4, and 56.78 Fg− 1, respectively [27]. Ce is a
naturally available rare earth element with a fluctuating equilibrium
state between Ce3+ and Ce4+, which has high dielectric constant
[28–30]. The electrothermal limitations have not been received too
much attention, whereas the catalytic behavior has become the main
focus of the Ce-based perovskites [31–33]. Although the above discus­
sion provides some basic information and application areas of CeMO3 (M
= Co, Cu), there is no theoretical investigation available in the existing
literature. In the current work, the first-principles method is used to
explain the structural, electrical, optical, mechanical, and thermal
behavior of the aforementioned two perovskites by implementing the
DFT. This article is divided into four sections: Section 1 discusses the

* Corresponding authors.
E-mail addresses: msaiduzzaman@mse.kuet.ac.bd (M. Saiduzzaman), monower37@gmail.com (K.M. Hossain).

https://doi.org/10.1016/j.mtcomm.2021.102973
Received 15 July 2021; Received in revised form 27 October 2021; Accepted 3 November 2021
Available online 12 November 2021
2352-4928/© 2021 Elsevier Ltd. All rights reserved.
T. Ahmed et al.
recent state of the perovskite materials and the motive behind this work
on CeCoO3 and CeCuO3, Section 2 includes the details of the computa­
tional methods, Section 3 provides a brief overview of the results ob­
tained for the structural, electrical, optical, mechanical, and thermal
properties, and Section 4 summarizes the obtained results.
2. Computational details
The Cambridge Serial Total Energy Package (CASTEP) based on the
principles of density functional theory (DFT) is used in this calculation
[34–36]. In the CASTEP module, the orbital shape approximations are
neglected [37,38]. The general gradient approximation (GGA) with
Perdew-Berke-Emzerhof (PBE) functional is selected to calculate the
electronic exchange and correlation energy [39]. The Vanderbilt-type
ultrasoft pseudopotential is considered to deal with the electron-ion
interaction [40]. The unit cell was repeated in the X-axis and Y-axis to
create a 2 × 2 × 1 supercell. A cut off energy of 900 eV is used for this
calculation, where the convergence tolerance are 5 × 10− 6 eV/atom for
total energy, 5 × 10− 4 Å for maximum displacements, 0.01 eV/Å for
maximum force, and 0.02 GPa for maximum stress. A 12 × 12 × 12
k-point grid is generated according to the Monskhorst-Pack scheme [41]
for sampling the Brillouin zone. The Broyden-Fletcher-Goldferb-Shanno
(BFGS) algorithm is treated to optimize the structure [42]. While being
optimized, the lattice parameters along with the atomic positions are
relaxed [43,44]. After finishing the optimization of crystal structure, the
electrical, optical, and mechanical properties were calculated using all
the aforementioned measures. The CASTEP module uses the ‘stress-­
strain’ method for calculating elastic constants and elastic moduli [45].
In order to repeat the band structure calculation, the Vienna Ab-initio
Simulation Package (VASP) [46] based on the DFT is also utilized. The
GGA-PBE [39] and HSE06 [47] functionals are treated to calculate the
electronic exchange and correlation energy. The electron-ion in­
teractions were described by the full-potential Projector Augmented
Wave (PAW) method [48,49]. The plane wave cut-off energy of 500 eV
is found to be suitable to converge into the ground state and a k-point
mesh of 12 × 12 × 12 and 8 × 8 × 8 are used for sampling the Brillouin
zone for GGA-PBE and HSE06, respectively. The ionic coordinates are
optimized with an energy convergence threshold of 1 × 10− 6 eV/atom.
3. Result and discussion
3.1. Structural properties
The compounds CeMO3 (M = Co, Cu) belong to the cubic structure
along with the space group Pm3m (#221), where the fractional co­
ordinates of Ce, M, and O are (0, 0, 0), (0.5, 0.5, 0.5), and (0, 0.5, 0.5)
with the Wyckoff position of 1a, 1b, and 3c, respectively. The lattice
constant (a) of CeCoO3 and CeCuO3 are calculated to be 3.779 Å and
3.842 Å [GGA-PBE] as well as 3.771 Å and 3.836 Å [HSE06], respec­
tively, which is very close to the experimental value of 3.80 Å and
3.83 Å, respectively [50,51]. The optimized crystal structure of CeCoO3
and CeCuO3 is presented in Fig. 1 as a structural model of CeMO3 (M =
Co, Cu). The deviation of the lattice constant from the reference is 0.55%
and 0.31% [GGA-PBE] as well as 0.76% and 0.15% [HSE06] for CeCoO3
and CeCuO3, respectively. Since the deviation is very small (< 1%), it is
assumed that the accuracy of the first principle calculations is adequate.
After geometrical optimization the lattice parameter of CeCoO3 appears
to shrink slightly with a value of 0.021 Å, while the lattice parameter of
CeCuO3 is increased by 0.012 Å as compared to the experimental
reports.
3.2. Electronic properties
The band structure and density of states (DOS) are the primary pa­
rameters to understand the electronic behavior of a compound. The
2
Materials Today Communications 29 (2021) 102973
Fig. 1. The 2 × 2 × 1 supercell (optimized crystal structure) of CeMO3 (M =
Co, Cu).
calculated band structures of CeCoO3 and CeCuO3 using GGA-PBE
approximation of CASTEP code are presented in Fig. 2(a) and 2(b),
respectively, along the high-symmetry directions (X-R-M-Γ-R) of the
Brillouin zone. The Fermi energy level (EF) is set at 0 eV indicated by the
horizontal dotted line. Fig. 2 illustrates that some of the valence bands
(colored lines) cross the EF and overlap with the conduction bands.
Therefore, no band gap is detected suggesting that both the compounds
are metallic. Perovskite oxides usually have band gaps; therefore the
calculations are repeated by utilizing another DFT code, VASP to vali­
date our results. The calculated band structures using GGA-PBE
approach of VASP code (Fig. 2c & 2d) are similar to that of CASTEP
code, revealing the metallic behavior of CeCoO3 and CeCuO3 as well.
Moreover, the conduction band is shifted towards the EF, when Co is
replaced by Cu. The most noticeable changes are observed at the R and
M points of the Brillouin zone. Nevertheless, the calculated electronic
band structures of this calculation do not agree with the experimentally
evaluated optical band gap for both the compounds as there is always a
variation between electronic and optical band gap [52]. Furthermore,
due to the limitation of DFT calculation, generally the local density
approximation (LDA) and GGA approaches fail to predict the band gap
energy of strongly correlated systems [53]. For example, DFT calcula­
tion underestimates the band gap values of 3d transition metal oxides or
even predicts them as metals but experimentally they are found to be
semiconductors or insulators [54–56]. Since the hybrid functional can
provide more accurate result of band structure as well as predict more
accurate band gap for semiconductors than that of GGA-PBE approxi­
mation, this study further utilizes HSE06 hybrid functional. Interest­
ingly, no band gap has been observed, which reconfirms the metallic
nature of CeCoO3 and CeCuO3 perovskites (Fig. 3(a) & 3b, respectively).
The total density of states (TDOS) and partial density of states
(PDOS) are also demonstrated in Fig. 4 to explicate the nature of the
band structure. The peak heights and orientation of CeCoO3 are rela­
tively similar to those of CeCuO3 (Fig. 4(a) and (b), respectively). The
TDOS value at the EF also ensures the metallic behavior of CeMO3 (M =
Co, Cu). Fig. 4(a) depicts that the TDOS value of CeCoO3 at the EF is
19.82 electrons/eV and the primary contribution comes from the Ce-4 f
state with minor contribution from the Co-3d and O-2p orbitals. As can
be seen in Fig. 4(b), the TDOS value at the EF slightly decreases to 19.09
electrons/eV, when Co is replaced by Cu. The contribution mainly comes
from Ce-4 f orbital with little share the O-2p and Cu-3d states. The
valence bands of CeMO3 (M = Co, Cu) are mainly derived from O-2p and
M-3d states. For CeCoO3, the highest valence band is observed at
− 6.74 eV, mainly originated from O-2p orbital with a small contribu­
tion of Co-3d orbital. On the other hand, the highest valence band of
CeCuO3 is located at − 2.42 eV, contributed by the hybridization of O-2p
and Cu-3d orbitals. The dominant feature of Ce-4f orbital is noticed near
the EF with a minor contribution of M-3d and O-2p orbitals in both
compounds. In the energy range between 3.5.5 eV and 6.5 eV, a distinct
T. Ahmed et al. Materials Today Communications 29 (2021) 102973

Fig. 2. Band structures of (a) CeCoO3 and (b) CeCuO3 for GGA-PBE functional calculated by CASTEP code. The purely valence and conduction bands are indicated by
black lines, whereas the bands cross the Fermi level are indicated by colored lines. Band structures of (c) CeCoO3 and (d) CeCuO3 for GGA-PBE functional calculated
by VASP code.

Fig. 3. Band structure of (a) CeCoO3 and (b) CeCuO3 for HSE06 functional calculated by VASP code.

contribution is found from Ce-5d and O-2p orbitals. 0–50 eV along with an electric polarization vector of [100]. Depending
on the photon energy, the determination of dielectric function is the
initial step to derive other optical properties as well [57]. Dielectric
3.3. Optical Properties function can be expressed as ε(ω) = ε1(ω) + iε2(ω); here ε1(ω) and ε2(ω)
are the real and imaginary part of the dielectric function, respectively
The study of optical properties is fundamental to interpret the [58]. The real part can be calculated using the imaginary part via the
interaction of light with the crystal sample. It also helps to analyze the following Kramers-Kronig relation [59].
electronic structure thoroughly. In this point of view, the various optical
∫∞
properties, namely dielectric function, absorption, reflectivity, refrac­
′ ′
2 ω ε2 (ω )
(1)
′
ε1 (ω) = 1 + P dω
tive index, conductivity, and energy loss function of CeCoO3 and π ω′ 2 − ω2
CeCuO3 are studied. The results are shown in the energy range of 0

3
T. Ahmed et al. Materials Today Communications 29 (2021) 102973

Fig. 4. Density of states of (a) CeCoO3 and (b) CeCuO3 for GGA-PBE functional calculated by CASTEP code. The blue horizontal line located at 0 eV is the Fermi
level, EF.

The imaginary part can be derived by the momentum tensors be­ metallic manifesting by their band structures (Fig. 2 & 3), they show a
tween the occupied and unoccupied wave function as follows [60,61]. higher dielectric constant. The ε1(ω) is correlated with the electronic
polarizability of the compounds. The static dielectric constant ε1(0) is
2e2 π ∑ ⃒⃒ c ⃒⃒ ̂ ⃒⃒ ⃒ ⃒ ⃒⃒2
ε2 (ω) = ⃒〈ψ ⃒ U ⃒ . →
r ⃒ψ Vk ⃒ 〉 ⃒ δ (ECK − EVK − E) (2) 25.04 and 47.73 for CeCoO3 and CeCuO3, respectively. The ε1(ω) starts
Ωε0 K,V,C k
to decrease with the increment of photon energy. CeCoO3 shows two
peaks at 3.27 and 5.83 eV, while CeCuO3 reaches three peaks at 2.15,
Here, ω stands for the frequency of light. ψ ck and ψ Vk represent the
5.50, and 14.90 eV. In addition, the ε1(ω) of CeCoO3 approaches zero
conduction and valance band wave function at k, respectively.
and drops down to a negative value at the energy range of
The ε1(ω) of CeCoO3 and CeCuO3 is shown in Fig. 5(a). Generally, a
10.35–12.08 eV and 21.95–30.20 eV, respectively. On the other hand,
compound exhibits a low peak value of dielectric constant if it has a
CeCuO3 exhibits negative ε1(ω) at the energy range of 21.82–29.36 eV.
broad energy band gap [62]. Since, both CeCoO3 and CeCuO3 are

Fig. 5. The dielectric function of CeMO3 (M = Co, Cu): (a) real part, ε1 and (b) imaginary part ε2.

4
T. Ahmed et al.
The negative value of ε1(ω) indicates the metallic nature of CeMO3 (M =
Co, Cu) [63], which is also supported by their band structures in this
study. The ε2(ω) of CeMO3 (M = Co, Cu) is also shown in Fig. 5(b), which
is associated with the absorption and band structure [64]. Both com­
pounds show prominent peaks in the low-energy region. CeCoO3 pos­
sesses three major peaks at 1.03, 7.73, and 21.92 eV are generated due
to the electronic transition from O-2p and Co-3d in the valance band to
Ce-4f in the conduction band. On the other hand, CeCuO3 proclaims a
higher and sharper peak than CeCoO3 at 0.54, 6.71, and 15.7 results
from the electronic transition from O-2p and Cu-3d in valance band to
Ce-4f in the conduction band. The high energy peak is also responsible
for the sharp peak of absorption at higher photon energy (Fig. 6(a)) for
both compounds. If a material exhibits a high dielectric constant, the
rate of charge carrier recombination will be lowered and its optoelec­
tronic performance will be higher [65]. Therefore, CeCuO3 is more
efficient in optoelectronic devices than that of CeCoO3.
The absorption coefficient α(ω) spectra of CeCoO3 and CeCuO3 are
demonstrated in Fig. 6(a). It describes the intensity attenuation of light
passing through a material and how far the light of certain energy can
penetrate into the material before being absorbed. It also allocates in­
formation about the optimum solar energy conversion efficiency [66].
Since CeCoO3 and CeCuO3 are metallic in nature, the absorption initi­
ates at 0 eV and exhibits several peaks in the visible region. CeCoO3
achieves its highest peak at 23.01 eV, whereas the highest peak of
CeCuO3 appears at 22.91 eV. As the highest peaks are detected in the
ultraviolet energy region, they can be treated as UV detectors and
anti-reflection coatings. The studied materials behave as a good
absorber in the energy range 22–28 eV. An almost similar phenomenon
was observed for SmCoO3, in which the absorption is greater in the
energy range 25–30 eV [67]. The optical reflectivity R(ω) is illustrated in
Fig. 6(b), which is found to be 44.6% and 56.4% of total radiation at
0 eV for CeCoO3 and CeCuO3, respectively, but becomes lower in the
visible region. It reaches its maximum at 29.53 and 28.56 eV for CeCoO3
and CeCuO3, respectively, resembling the previously reported nature of
SmCoO3 [67]. Interestingly, it follows a similar pattern of absorption
coefficient spectra, in which the highest peak is located in the ultraviolet
region. Another noticeable attribute is that the reflectivity reaches its
maximum, where the real part of the dielectric constant is negative.
The refractive index n(ω) measures the amount of light that is bended
or refracted when entering into a material. It also determines the phase
velocity of an electromagnetic wave in a medium. It is seen from Fig. 6
(c) that the refractive index reaches its largest peak in the infrared re­
gion. It falls abruptly in the visible region and decreases steadily in the
ultraviolet region. The relatively higher refractive index at 0 eV is
known as static refractive index. This suggests that these compounds are
expected to be used in solar cells and waveguides [68]. The optical
conductivity represents the conductivity of photons in a material [69].
Fig. 6. The optical (a) absorption, (b) reflectivity, and (c) refractive index of CeMO3 (M = Co, Cu).
5
Materials Today Communications 29 (2021) 102973
The conductivity σ (ω) spectra start from 0 eV as shown in Fig. 7(a),
reconfirming the metallic behavior of CeCoO3 and CeCuO3. It follows
the same pattern of absorption coefficient (Fig. 6(a)). As a result, the
peak value of conductivity is found at the high-energy ultraviolet region
(21.98 and 21.74 eV for CeCoO3 and CeCuO3, respectively). A large
number of free electrons are available in the energy range 20–23 eV. It is
also apparent that the conductivity becomes maximum when the real
part of the dielectric constant is negative. The energy loss function L(ω)
calculates the energy dissipated by the electrons while traversing a
material. As can be seen from Fig. 7(b) that CeCoO3 attains a larger loss
peak at 30.20 eV than that of CeCuO3 at 29.33 eV, which is very close to
the maximum loss peak of SmCoO3 at 31 eV [67]. These peaks are also
recognized as plasmon peaks, which are connected to plasma oscilla­
tions. These peaks are originated as light interacts with the compound
where electrons are not localized to their lattice sites [70–73]. The
specific frequency responsible for plasma oscillation is called bulk
plasma frequency [74]. When the incident photon has higher energy
than the plasma frequency, the studied materials will become trans­
parent and transform from metallic to dielectric.
3.4. Mechanical properties
To determine the mechanical stability of CeCuO3 and CeCoO3, the
independent elastic constants and various mechanical parameters are
calculated and discussed in this section. The calculated elastic constants
Cij and the Cauchy pressure (C12-C44) of these two compounds are
tabulated in Table 1. Only three independent elastic constants (C11, C12,
and C44) can be found for cubic CeMO3 (M = Co, Cu) from the stress-
strain matrix. These elastic constants can be derived by applying
Hooke’s Law to the lattice dynamics, combining the lattice symmetry. It
is evident that all the calculated elastic constants fulfill the well estab­
lished Born stability criteria [75], which can be stated as follows.
C11 > 0, C44 > 0, C11-C12 > 0 and C11 + 2C12 > 0
Hence, the compounds under study are mechanically stable. Since,
the reported elastic constants of CeMO3 (M = Co, Cu) are not available;
this study cannot compare the present results. However, the calculated
elastic constants are largely varied from other rare earth perovskites
SmCoO3 and CeMnO3 [67,76], because of different elements consti­
tuting these materials (Table 1). The brittleness and ductility of the
materials can be described by the Cauchy pressure (C12-C44). The posi­
tive (negative) value of C12-C44 indicates a material’s ductile (brittle)
nature [77]. The calculated C12-C44 is positive for both compounds
implying their ductile nature, but CeCuO3 is more ductile than that of
CeCoO3. The positive C12-C44 was also calculated for CeMnO3 elsewhere
[76].
Using the evaluated elastic constants Cij, various important
T. Ahmed et al. Materials Today Communications 29 (2021) 102973

Fig. 7. The optical (a) conductivity and (b) loss function of CeMO3 (M = Co, Cu).

According to the Hill’s theory [80], the practical estimation of the B

Table 1
and G is the arithmetic mean of the Voigt and Reuss equations. Conse­
The evaluated elastic constants Cij (GPa) and Cauchy pressure C12-C44 (GPa) of
quently, the practical estimated values (Hill’s average) for the bulk
CeCoO3 and CeCuO3, comparing with previously reported data of SmCoO3 and
CeMnO3.
modulus (BH) and shear modulus (GH) are given by the following
expressions.
Compound C11 C12 C44 C12-C44 Remarks
1
CeCoO3 329.66 103.84 58.72 45.12 This work BH = (B v +B R) (7)
CeCuO3 225.09 85.59 31.08 54.51 This work 2
SmCoO3 327.300 354.358 67.481 – Ref. [67]
CeMnO3 170.71 130.44 63.18 67.26 Ref. [76] 1
GH = (G v +G R) (8)
2
Besides, Young’s modulus (E), Poisson’s ratio (ʋ), Vicker’s hardness
mechanical parameters, such as bulk modulus (B), shear modulus (G),
(HV), and machinability index (µM) are given by following expressions
Young’s modulus (E), Poisson’s ratio (ʋ), Pugh’s ratio (B/G), Vicker’s
[81,82]:
hardness (HV), and machinability index (µM) of CeCoO3 and CeCuO3 are
calculated and listed in Table 2, which are comparable to the previously 9BG
E= (9)
published data of SmCoO3 and CeMnO3, respectively [67,76]. The 3B + G
well-established Voigt-Reuss approximation is used to determine the B
and G [78,79]. The upper and lower limits of the actual effective ʋ=
3B − E
(10)
modulus correspond to the Voigt and Reuss, respectively. It is obtained 6B
from the typical polycrystalline modulus under two assumptions: uni­
(1 − 2ʋ)E
form strain and uniform stress in a polycrystal. For cubic lattices, the HV = (11)
6(1 + ʋ)
Voigt bulk modulus (BV) and Voigt shear modulus (GV) are defined as
follows [78–80]. B
µM = (12)
1 C
(3)
44
BV = (C11 + 2C12 )
3 The resistance to fracture and plastic deformation can be represented
1 by B and G, respectively [83]. Therefore, CeCoO3 is comparatively more
GV = (C11 − C12 + 3C44 ) (4) resistant to fracture and plastic deformation than that of CeCuO3
5
because of having higher B and G. Furthermore, E can be used to define a
On the other hand, the Reuss bulk modulus (BR) and Reuss shear material’s stiffness and the higher the value of E, the stiffer the material,
modulus (GR) for cubic lattices are expressed as following equations. implying that CeCoO3 is likely to be stiffer than CeCuO3. According to
1 Poisson’s ratio, the marginal value of ʋ is 0.26, above which a material is
BR = BV = (C 11 + 2C 12 ) (5) ductile [83,84]. Table 2 reflects that both compounds are ductile, while
3
CeCuO3 shows more ductility. Another important parameter is Pugh’s
5C 44 (C 11 − C 12 ) ratio (B/G) that can classify solid material into two categories with a
GR = (6)
[4C 44 + 3(C 11 − C 12 ) ] critical value of 1.75, above which the material is ductile [85]. It is

Table 2
Calculated bulk modulus, B (GPa), shear modulus, G (GPa), Young’s modulus, E (GPa), Poisson’s ratio, ʋ, Pugh’s ratio B/G, Vicker’s hardness, HV (GPa), and
machinability index, µM of CeCoO3 and CeCuO3, comparing with previously reported data of SmCoO3 and CeMnO3.
Compound BV BR BH GV GR GH E ʋ B/G HV µM Remarks

CeCoO3 179.12 179.12 179.12 80.39 72.66 76.53 200.97 0.31 2.34 9.54 3.05 This work
CeCuO3 132.09 132.09 132.09 46.55 39.94 43.24 116.96 0.35 3.05 4.26 4.25 This work
SmCoO3 – – 199.47 – – 77.71 208.94 0.34 2.56 – – Ref. [67]
CeMnO3 – – 143.86 – – 40.01 124.60 0.36 3.59 – – Ref. [76]

6
T. Ahmed et al. Materials Today Communications 29 (2021) 102973

obvious from Table 2 that both the compounds are ductile, while the The universal log-Euclidean index (AL) is another important factor can
ductility of CeCuO3 is slightly higher. The findings of v and B/G be expressed by the following formula [88,99,100].
completely support the prediction of ductility of CeMO3 (M = Co, Cu) √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
provided by Cauchy pressure. Hardness (Hv) is an essential parameter to BV GV
AL = [ln( )]2 + 5[ln( )]2 (20)
understand the elastic and plastic behavior of a material. The hardness BR GR
of CeCuO3 and CeCoO3 is 9.54 and 4.26 GPa, respectively (Table 2); For a cubic system, the formula can be written as,
hence, CeCuO3 is two times more resistive to localized plastic defor­ √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ ( )
√̅̅̅
mation than that of CeCoO3 [82]. Machinability index (µM) is the mea­ GV
AL = 5[ln( )]2 = 5ln
GV
(21)
surement of plasticity and lubricating nature of a material [86,87]. A GR GR
higher µM corroborates good lubricating properties, low feed friction, For an isotropic material, the value of AL is zero. So, it reconfirms
and a higher plastic strain. In this aspect, CeCuO3 is more machinable that both the compounds are anisotropic (Table 3). This factor can also
than that of CeCoO3 (Table 2). identify the layered/non-layered configuration of a material. For a
strong layered structure, the value of AL is higher, whereas it is lower for
3.5. Elastic anisotropy a non-layered structure [88]. Therefore, it is concluded that both
CeCuO3 and CeCoO3 are non-layered materials. To provide an accurate
A variety of physical properties are influenced by elastic anisotropy, measure of anisotropy, the universal anisotropy factor (AU) was first
such as plastic deformation in crystals, microscale cracking, crack derived by Ranganathan and Ostoja-Starzewski [88,101,102]. Since AU
propagation, mechanical properties of nickel-based superalloys, texture can apply to all the crystal symmetries, it is referred to as universal
in nanoscale shape memory alloys, plastic relaxation in thin-film me­ anisotropy factor and can be written as,
tallics, etc [88–93]. In applied engineering, it is crucial to be able to
G V BV
observe the effects on these properties caused by the elastic anisotropy. AU = 5 + − 6≥0 (22)
An anisotropy index attempts to measure the degree to which a system’s G R BR
properties are directionally dependent. For example, the degree of But for cubic crystals,
anisotropy in the bonding strength of the atoms located in various planes
GV
can be measured by the shear anisotropic factor. Three shear anisotropic AU = 5 − 5≥0 (23)
GR
factors (A1, A2, and A3) can be found along the {100}, {010} and {001}
planes [94–96]. These three factors are expressed by the following For isotropic material, AU is zero [88,101]. The non-zero values of AU
equations. (Table 3) indicate the anisotropic nature of both compounds, which
becomes higher with the replacement of Co by Cu. The anisotropic na­
4C44
A1 = (13) ture was also observed for the case of rare earth perovskites SmCoO3 and
C11 + C33 − 2C13
CeMnO3 [67,76].
4C55 Furthermore, the ELATE program [103] is used for the construction
A2 = (14) of 2D and 3D anisotropy contour plots of Young’s modulus E, shear
C22 + C33 − 2C23
modulus G, and Poisson’s ratio ʋ of CeCoO3 and CeCuO3 (Figs. 8 and 9,
4C66 respectively). The calculated values of Cij are used to plot these graphs.
A3 = (15)
C11 + C22 − 2C12 For an isotropic crystal, the 3D construction graph should be spherical.
The degree of elastic anisotropy in solids is determined by the deviation
Because of cubic symmetry in CeCuO3 and CeCoO3,
of the spherical 3D surface [104]. The anisotropy of CeCoO3 and CeCuO3
4C44 2C44 is clearly visualized in the Fig. 8 and Fig. 9, respectively. At the same
A1 = A2 = A3 = = (16)
C11 + C33 − 2C13 C11 − C13 time, the minimum and maximum values of these three parameters at
different crystallographic directions are also calculated and summarized
Which is similar to the Zener Anisotropy factor, A that can be defined
in Table 4, from which the order of anisotropy can be written as v
as follows [97,98].
> G > E.
2C44
A= (17)
C11 − C12
3.6. Thermal properties
For an isotropic material, A = A1 = A2 = A3 = 1 and the variation
from unity corresponds to the anisotropy of that material [88]. The Thermal behavior of a solid can be explained with the help of several
calculated values of A, A1, A2, and A3 are listed in Table 3 manifesting parameters, such as Debye temperature, melting point, lattice thermal
the anisotropy of the titled compounds. The anisotropy indices of bulk conductivity, minimum thermal conductivity, etc. The Debye tempera­
and shear (AB and AG) are expressed as follows [99]. ture can be calculated from the following Anderson model [105].
BV − BR
AB = (18) ( )1
h 3nNA ρ 3
BV + BR θD = vm (24)
K B 4π M
GV − GR
AG = (19) In the above expression, h, kB, and NA are the Planck constant,
2GH
Boltzmann constant, and Avogadro’s number, respectively, whereas ρ,
In the case of isotropy, AB = AG = 0. For cubic crystal AB = 0 [BV M, n, and vm denote the density, molecular weight, number of atoms in a
= BR], which indicates isotropic compression of these two compounds. molecule, and average sound velocity, respectively. The vm can be

Table 3
Shear anisotropic factors (A1, A2, and A3), Zener anisotropic factor A, anisotropy in bulk AB, anisotropy in shear AG, universal log-Euclidean index AL, and the universal
anisotropy index AU of CeCoO3 and CeCuO3.
Compound A1 A2 A3 A AB AG AL AU

CeCoO3 0.520 0.520 0.520 0.520 0 0.505 0.226 0.532

CeCuO3 0.446 0.446 0.446 0.446 0 0.076 0.342 0.828

7
T. Ahmed et al. Materials Today Communications 29 (2021) 102973

Fig. 8. The 2D (left panel) and 3D (right panel) anisotropy contour plots of (a) Young’s modulus E, (b) shear modulus G, and (c) Poisson’s ratio ʋ of CeCoO3.

determined from the equation below. ( )− 2

M 3
[ ( ) ]− 1 K min = kB vm (28)
1 2 1 3
nρNA
vm = + (25)
3 v3t v3t
Mav θ3D δ
In this case, vt and vl denote the transverse and longitudinal sound Kph = A 2 (29)
velocities that can be expressed as follows. γ 2 n3 T
√̅̅̅̅ Here, Mav, δ, γ, and T are the average atomic mass in a molecule,
vt =
G
(26) cubic root of the average atomic volume, Grüneisen constant, and
ρ temperature, respectively. The factors γ and A can be calculated from the
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ following expressions [108].
3B + 4G
vt = (27) γ=
3(1 + v)
(30)
3ρ (4–6v)
Moreover, the minimum thermal conductivity (Kmin ) and lattice
5.720 ∗ 107 ∗ 0.849
thermal conductivity (Kph ) are useful physical parameters for practical A= ( ) (31)
applications of a material, which are calculated using the following 2 × 1 − 0.514
γ
+ 0.228
γ 2

equations [106,107].

8
T. Ahmed et al. Materials Today Communications 29 (2021) 102973

Fig. 9. The 2D (left panel) and 3D (right panel) anisotropy contour plots of (a) Young’s modulus E, (b) shear modulus G, and (c) Poisson’s ratio ʋ of CeCuO3.

All the calculated data are enlisted in Table 5. The θDof CeCuO3 is
Table 4
lower than that of CeCoO3, which makes it more promising for thermal
The minimum and maximum limits of Young’s modulus (E), shear modulus (B),
barrier coating (TBC) [68]. This study also finds that CeCoO3 and
and Poisson’s ratio (ʋ) of CeCoO3 and CeCuO3.
CeCuO3 have Kmin of 1.003 W/m-K and 0.745 W/m-K (Table 5),
Compound Emin Emax Gmin Gmax ʋ min ʋ max
respectively. Therefore, both the compounds are fitted well for TBC
CeCoO3 158.79 279.91 58.715 112.91 0.15238 0.51626 material, but CeCuO3 is more suitable for this purpose [68]. In addition,
CeCuO3 86.461 177.92 31.081 69.746 0.15362 0.59601 the Kph of CeCoO3 and CeCuO3 at room temperature is 12.16 W/m-K
and 3.93 W/m-K, respectively. The value of Kph for renowned TBC

Table 5
Density ρ (g/cm3), sound velocities vt, vl, and vm (m/s), Debye temperature θD (K), minimum thermal conductivity Kmin (W/m-K), and lattice thermal con­
ductivity Kph (W/m-K).
Compound ρ vt vl vm θD Kmin Kph

CeCoO3 7.60 3172.41 6080.59 3549.40 478.29 1.003 12.16

CeCuO3 7.37 2422.74 5075.06 2724.81 361.19 0.745 3.93

9
T. Ahmed et al.
materials mullite (3.3 W/m-K), Al2O3 (5.80 W/m-K), and TiO2
(3.30 W/m-K) is closer to the Kph of CeCuO3 than that of CeCoO3 [109].
By considering all the facts, it is expected that CeCuO3 will show a better
result as a TBC material as compared to CeCoO3.
4. Conclusions
A DFT-based first-principles study on the physical properties of rare
earth oxides CeMO3 (M = Co, Cu) has been performed for the first time.
The optimized structural parameters show reasonable reconciliation
with the experiment results. The replacement of Co with Cu influences
the electronic band structure and density of states. Although the band
structure of both compounds indicates metallic nature, the DOS value at
the Fermi level slightly decreases when Co is replaced by Cu. To expli­
cate the optoelectronic behavior, the optical functions of the studied
compounds have also been discussed. The calculated static dielectric
constant shows a significantly higher value when Co is replaced by Cu.
This concludes that CeCuO3 is more efficient in the optoelectronic de­
vices than that of CeCoO3. The computed elastic constants clarify the
mechanical stability of the compounds. In addition, it may infer that
CeCoO3 and CeCuO3 are ductile in nature based on the evaluated values
of Cauchy pressure, Poisson’s ratio, and Pugh’s ratio; while CeCuO3 is
more ductile. Both the oxides exhibit good machinability, while CeCuO3
is moderately better. The calculated elastic anisotropy factors corre­
spond to the anisotropy of CeMO3 (M = Co, Cu). The analysis of thermal
properties also predicts the feasibility of both compounds as TBC ma­
terial. Therefore, it is anticipated that these theoretical discoveries will
provide new perceptions for the development of functional materials for
their potential applications.
CRediT authorship contribution statement
Tanjun Ahmed: Investigation, Methodology, Data curation, Writing
– original draft. Md Roknuzzaman: Methodology, Data curation,
Reviewing and editing. Aldina Sultana: Formal analysis, Data curation.
Arpon Biswas: Investigation, Data curation. Md. Safin Alam: Formal
analysis, Data curation. Md Saiduzzaman: Formal analysis, Conceptu­
alization, Supervision, Reviewing, and editing. Khandaker Monower
Hossain: Formal analysis, Validation, Supervision, Reviewing and
editing.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data Availability
The datasets generated and/or analyzed in this study are available
from the corresponding author upon reasonable request.
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