RESEARCH ARTICLE | JULY 06 2015

Structural, electronic and elastic properties of the cubic

CaTiO3 under pressure: A DFT study
Saad Tariq; Afaq Ahmed; Saher Saad; Samar Tariq

AIP Advances 5, 077111 (2015)

https://doi.org/10.1063/1.4926437

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 AIP ADVANCES 5, 077111 (2015)

Structural, electronic and elastic properties of the cubic

CaTiO3 under pressure: A DFT study
Saad Tariq,1,a Afaq Ahmed,1 Saher Saad,2 and Samar Tariq1
1
Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54000, Pakistan
2
Centre for High Energy Physics, University of the Punjab, Lahore, Pakistan
(Received 1 May 2015; accepted 23 June 2015; published online 6 July 2015)

Using highly accurate FP-LAPW method with GGA approximation structural, elec-
tronic and elastic properties of cubic CaTiO3 have been calculated from 0-120 GPa
range of pressure. It is observed that lattice constant, bond length and anisotropy
factor decrease with increase in pressure. Also the brittle nature and indirect band-gap
of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli
of elasticity, density of the material, Debye temperature and wave elastic wave veloc-
ities increase with increase in pressure. Spin dependent DOS’s plots show invariant
anti-ferromagnetic nature of the compound under pressure. Our calculated results are
in good agreement with available theoretical and experimental results. C 2015 Au-
thor(s). All article content, except where otherwise noted, is licensed under a Creative
Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.4926437]

I. INTRODUCTION

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Perovskite materials have been extensively studied due to a wide range of low-temperature
structural distortions. These structures have become fundamental interests in physics in techno-
logical applications such as microwave devices and phase transitions.1–4 They usually undergo
several phase transitions with increase in temperature and pressure.5 CaTiO3 (CTO) is one of the
most important ferroelectric perovskite6–8 which has been considerably used for radioactive waste
and as a dopant in electric materials due to its dielectric behaviors and flexibility in structural
transformations.9
Four phases of CTO were suggested by using neutron diffraction method at ambient pres-
sure. As temperature decreases, CTO undergoes a sequence of phase transitions. Body centered
tetragonal (T > 1580 K) cubic (T = 1580 K), centered orthorhombic (T = 1500 K) and primitive
orthorhombic (T = 1380 K). Unfortunately phase transition temperature has not yet pinpointed
experimentally the possible number of phases of CTO.10–19 However, the high-pressure behavior of
CTO at room temperature is not clear.
CTO has the ideal cubic perovskite structure for temperature at 1580 K. In which the struc-
ture have been demonstrated the stability under high temperature and pressure.16 An investigation
on cubic CTO is carried out because of its suggested analogy with geologically relevant ABO3
perovskites under high pressure and temperature. Therefore pressure analogy can be developed
with temperature due to direct correspondence. First principles calculations of CaTiO3 were also
performed by Cockayne et al. and Wang et al., but they were mainly focused on the dielectric con-
stant, optical properties, and the surface structures.20 Like higher temperatures, when the pressure
is relatively large enough by bond compression, than up to what extent material show stable phase.
Experimentally, XRD analysis on cubic CTO shows slight octahedra tilts in which phase transitions
remain cubic up to 10 GPa.21 Cubic phase was predicted at higher pressure reported by Gillet
et al.22 using Raman spectroscopy up to 26 GPa in which no phase transitions was detected. X-ray
diffraction analysis by Wu et al. of CTO in various pressure ranges also reported in Refs. 23 and 24.
Theoretically, phase transitions between different structure phases under temperature and pressure

a Email: saadigi@hotmail.com

2158-3226/2015/5(7)/077111/9 5, 077111-1 © Author(s) 2015

077111-2 Tariq et al. AIP Advances 5, 077111 (2015)

are difficult to characterize. A first-principle calculation therefore has played an important role in
theoretically understanding the properties of CTO under pressure.
To our best knowledge, there are not much data available on properties of cubic CTO under
high pressure up to 120 GPa to understand the stable structural, elastic and electronic properties.
Therefore more precise calculations under pressure need to be performed to understand the structure
rather than studying to higher temperatures.

II. COMPUTATIONAL DETAILS

In our calculations, Density Functional Theory (DFT) based on FP-LAPW25–28 method in
wien2k-code is used. The expansion of spherical harmonics is defined within a muffin-tin sphere
of radius RMT around each nucleus. The Muffin-Tin radius RMT values used are 2.50, 1.96, and 1.78
a. u. (atomic units) under ambient conditions and 2.30, 1.76 and 1.58 a. u. at 120 GPa for Ca, Ti,
and O atoms respectively. These expansions just effects speed of calculation not rate of conver-
gence, which depends on choice of sphere radii. Calculations of exchange-correlation potential are
performed by using (GGA) Generalized Gradient Approximation.29 It is well known fact that DFT
underestimate in calculating band-gap with GGA approximation. To overcome this difficulty mbj
technique or hybrid functional such as GGA+U or LDA+U can give improved approximate results
to match with experimental data. But nature of band-gap remains invariant in using any of these
approximations. It only improves the theoretically measured value of band-gap for a material. Rel-
ativistic calculations of core valence states are obtained by using spin orbit effects. For the k-space
integration under pressure range 0-120 GPa in the irreducible Brillouin zone (IBZ), 35 k-points in
a grid of 10 × 10 × 10 meshes, equivalent to 1000 k-points in the entire Brillouin zone scheme are

03 January 2025 19:46:13

used to obtain self-consistency. The lmax value’s for the expansion of wave function was confined to
12. The charge density is expanded in a Fourier series outside the muffin-tin spheres. A satisfactory
degree of convergence is achieved by considering RMT Kmax = 8. The same degree of convergence is
obtained for all pressure dependent lattice constants to develop the pressure volume variations in the
Birch–Murnaghan’s equation of state30 written as
 ( ) B′
B  V0

P= ′ − 1 (1)
B  V 


III. RESULTS AND DISCUSSIONS

We investigated the structural, electronic and elastic properties to study the response of CTO
under ambient and high pressure. Structural properties such as structure stability through optimiza-
tions, lattice constant a0, bulk modulus (B) and its pressure derivative (B′), minimum volume (V0)
and ground state energy (E0) have been investigated and compared with the available data in section
III A. Electronic properties have been discussed in section III B, in which electronic band structure,
total and partial DOS’s, band-gap and anti-ferromagnetic nature of the material has been discussed
in detail. For elastic properties such as ductile or brittle nature of the compound, anisotropy factor,
Debye temperature, internal strain factor and the propagation of velocity of sound through material
has been discussed. All the above mentioned properties were calculated using Density Functional
Theory embodied in WIEN2k code.31

A. Structural properties
In structural properties of CTO the calculated lattice constants from (SCF) Self Consistent
Field cycles for cubic CTO at ambient pressure is 3.89 Å and at 120 GPa is 3.49 Å. The calculated
lattice parameter at ambient pressure is 1.7 % larger than 3.82 Å that reported in Ref. 32. To study
the structural stability of compound at ambient and at applied pressure, we obtained bulk modulus
(B), derivative of bulk modulus (B′), minimum volume (V0) and the ground state energy (E0) of unit
cell through volume optimizations as shown in Fig. 1. In volume optimization process ground state
077111-3 Tariq et al. AIP Advances 5, 077111 (2015)

FIG. 1. Optimization curve of CaTiO3.

energy and minimum volume shows the compound stability. We concluded from our optimizations
that CTO remain in stable cubic phase even at such extreme pressure conditions. This shows the
ability of compound to sustain pressure without transforming phase. This stability is also explained
by internal strain factor discussed in section III C.
From Table I, one can see that increase in pressure causes decrease in lattice constant, minimum
volume and the ground state energy. Variation in bond lengths under normal pressure for Ca–Ti, Ca-O

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and for Ti–O are (3.369 a. u.), (2.750 a. u.) and (1.945 a. u.) respectively, which decrease to (3.003
a. u.), (2.450 a. u.) and (1.734 a. u.) respectively with the increase in applied pressure.
The obtained ground state and pressure varied lattice parameter from optimization curve is used
to calculate self-consistent electronic and elastic properties of the compound.

B. Electronic properties
The band structure at different pressure is depicted in Fig. 2 in which Fermi level is set at 0 eV.
It is seen that at zero pressure the top of valence band maxima (VBM) is located at R symmetry
point, while the bottom of the conduction band minima (CBM) is located at Γ symmetry point.
Hence, CTO at ambient pressure is an indirect band-gap semiconductor. Interestingly, when we
increase pressure upto 120 GPa, the top of the VBM at Γ symmetry shifts towards the Fermi level
due to formation of week covalent bond between Ca and O atoms. While M and R symmetry points
move away from the Fermi level due to breaking of week covalent bond between Ca and Ti atoms,
transforming the material phase to a direct band-gap (Γ – Γ) at 120 GPa. The obtained band-gap
values Eg under ambient and at applied pressure of 120 GPa are 2.003 eV and 2.535 eV respectively
as shown in Fig. 2.
Charge density plot of CTO along plane direction (110) has revealed the nature of the bond
between Ca, Ti and O atoms as shown in Fig. 3. Ca-Ti bond is purely ionic for all pressure values
as the atomic spheres are spherical in shape. But Ti-O bond has changed from nearly spherical to

TABLE I. Structural properties of CTO.

Pressure

No Properties 0 (GPa) 120 (GPa)

1 a0 (Å) 3.89 3.49

2 Eg (eV) 2.003 2.535
3 V0 (a.u.3) 396 a.u.3 285 a.u.3
4 E0 (Ry) -3520.67 -3520.56
077111-4 Tariq et al. AIP Advances 5, 077111 (2015)

FIG. 2. Band structure of CaTiO3 (a) 0 GPa (indirect R- Γ) (b) 120 GPa (Direct Γ − Γ).

oval shape i.e. from week ionic, under ambient pressure to strong covalent, under applied pressure
of 120 GPa.

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We have also calculated the DOS’s for spin up and spin down electronic states as shown in
Fig. 4 to check the anti-ferromagnetic nature of CTO under ambient and applied pressure. We found
that the DOS’s for spin up electronic states is invariant to spin down electronic states which shows
non-magnetic nature of CTO under pressure range 0-120 GPa.
At ambient pressure, in conduction band (CB) contribution of Ca atom is due to Ca-3d states
ranges from 2.0 eV to 10.0 eV, O atom is due to O-2p and O-3s states from 2.0 eV to 10 eV and Ti
atom is due to hybrid Ti-3d-t2g states and Ti-3d-eg states ranges from 2 eV to 8.9 eV as shown in
Fig. 5.
While for valence band (VB), VBM is purely due to O-2p4 state from 0 eV to -5 eV, whereas
core valence states are due to O-1s2 and O-2s2 states from -15.9 eV to -17.7 eV. At 120 GPa in
CB, contribution is due to Ti hybrid Ti-3d-t2g state only ranges from 2.5 eV to 5.6 eV. VB maxima
ranges from 0 to -7 eV due to Ti-3d2 state and core valence states are due to Ca-3p6 and O-2p6 states
ranges from -15.7 eV to -20.5 eV.

FIG. 3. Charge density plot along (110) plane (a) 0 GPa (b) 120 GPa. Where 1, 2 and 3 represents Ca, Ti and O atoms
respectively.
077111-5 Tariq et al. AIP Advances 5, 077111 (2015)

FIG. 4. TDOS’s of CTO for spin up and spin down states at (a) 120 GPa (b) 0 GPa.

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C. Elastic properties
The elastic constants (C11, C12 and C44) computed satisfy the crucial requirement of mechanical
stability for cubic crystal (c11 − c12) > 0, c11 > 0, c44 > 0 and B > 0.33,34 The stability criterion
remains invariant up to higher pressures. We have also calculated the shear anisotropy factor A35 of
the compound under stress. It is the ratio of shear modulus between [100] direction for {001} planes
to [110] direction for {110} planes.
2c44
A= (2)
c11 − c12
Shear anisotropic factor for isotropic crystals is A = 1, while for anisotropic crystals A , 1.36 Hence
CTO is pure anisotropic material. From Table II, the anisotropic values for CTO at ambient pressure
and applied stress of 120 GPa are found to be less than 1 i.e. 0.759 and 0.309 respectively. This
indicates G {001} is less than G {110} and CTO shear easier along the {001} planes rather than
{110} planes. It is also noted that by increasing pressure on CaTiO3, reduction in anisotropy factor
is observed. This reduction causes the electronic band structure to shift valence states within the
band and transforms from indirect to direct band-gap semiconductor if stress is applied along [100]
direction.
We have also estimated the shear modulus (G) by the Voigt’s37 and the Reuss’s approximations.38
The Voigt’s shear modulus GV and the Reuss’s one G R for the cubic lattices are given by
(c11 − c12 + 3c44)
GV = (3)
5
5c44 (c11 − c12)
GR = (4)
4c44 + 3 (c11 − c12)
The arithmetic mean of these expressions G gives the estimation of the shear modulus defined by
Hill,39
(GV + GR)
G= (5)
2
077111-6 Tariq et al. AIP Advances 5, 077111 (2015)

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FIG. 5. Total DOS of CaTiO3 (a) 120 GPa (e) 0 GPa. Partial DOS of Calcium (Ca (b) 120 GPa (f) 0 GPa), Titanium (Ti (c)
120 GPa (g) 0 GPa) and Oxygen (O (d) 120 GPa (h) 0 GPa).

The Young’s modulus E and Poisson’s ratio υ are obtained by

9BG
E= (6)
3B + G
3B − 2G
υ= . (7)
2(3B + G)
077111-7 Tariq et al. AIP Advances 5, 077111 (2015)

TABLE II. Elastic properties of CaTiO3.

Pressure

No Properties 0 (GPa) 120 (GPa)

1 C11(GPa) 342.13 1227.94

2 C12(GPa) 93.265 324.32
3 C44(GPa) 94.468 139.89
4 C11- C12 (tetragonal strain) (GPa) 248.86 903.63
5 C12 + 2C12 + 4C44 (Rhombohedral strain) (GPa) 906.53 2436.13
6 B (GPa) 176.2 635.5
7 G (GPa) 105.5 229.0
8 Y (GPa) 263.8 612.2
9 Pough’s ratio B/G 1.670 2.73
10 Frantesvich ratio G/B 0.599 0.366
11 Poisson’s Ratio υ 0.250 0.337
12 Anisotropy A 0.759 0.309
13 Internal strain ξ 0.422 0.414
14 ρ (kg/m3) 3836 5312
15 Vl (m/s) 287.407 418.593
16 Vt (m/s) 165.831 207.607
17 Vm (m/s) 184.114 233.006
18 Θ (K) 24.12 34.03

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The calculated results are preserved in Table II and are used to compute Pough’s ratio (B/G)
i.e. (B/G > 1.75 ductile and B/G < 1.75 brittle), Frantsevich’s ratio (G/B) (G/B < 0.571 ductile
and G/B > 0.571 brittle) and Poisson’s ratio υ (υ > 0.33 ductile and υ < 0.33 brittle) under
ambient and applied pressure of 120 GPa. Results obtained from these ratios, one can observe that
CTO exhibits brittle nature under ambient pressure and becomes ductile at 120 GPa.
Under pressure variations, internal strain factor ξ of CTO has reduced from 0.422 to 0.414.
This shows the ability of the compound to sustain high pressure and possess stable phase structure.
DOS’s plot shows slight variations in conduction and valence electronic states. It is due to less
distortion in internal strain factor and the compound does not exhibit anti-ferromagnetic nature.
Calculated density of CTO under ambient pressure is 3836 kg/m3 which increase to
5312 kg/m3 at 120 GPa. Phonon modes of vibration by means of elastic wave velocities are also
calculated to study the elastic wave property of the compound. Longitudinal, transversal and mean
velocities are observed to increase with increase in pressure showing increase in stiffness of the
compound.
We have also computed the Debye temperature factor using mean velocity. It is a fundamental
physical property used to distinguish between low and high temperature regions for a solid. For
temperature T greater than Debye Θ factor, expected high-frequency modes have the energy of kBT
and if T is less than Debye Θ factor, expected high-frequency modes would be frozen.40 Debye
temperature (Θ) is increased from 24.12 K (at 0 GPa) to 34.03 K (at 120 GPa) by the following
equation.41 Thus we can expect high modes of vibration under high pressure that make CTO a
potential candidate for high pressure acoustical device applications.
)  1/3
h 3n N A ρ
 (
Θ= Vm (8)
k 4π M
Where h and k are Plank’s and Boltzman’s constant respectively. ρ is the density, M is molecular
weight in g/mol, NA is Avogadro number and n is the number of atoms in the single molecule. The
average sound velocity is given by
 −(1/3)
1*2 1 +

Vm =  + (9)
 3 , vt3 vl3 -
077111-8 Tariq et al. AIP Advances 5, 077111 (2015)

Where vl and vt are the longitudinal and transverse wave velocities respectively which are defined
by using Navier’s equation42

3B + 4G
vl = (10)
3ρ

G
vt = (11)
ρ
Unfortunately there is no detailed experimental or theoretical data available in the literature for the
structural and elasto-electronic properties of CTO under high pressure. Our calculated structural
and electronic properties under ambient pressure have matched well with the available results up
to reasonable pressure ranges. Therefore one step ahead from post findings, our calculations under
high pressure can be considered as a theoretical prediction of structural and elasto-electronic prop-
erties for cubic CTO. Thus cubic CTO can be used as a potential candidate for some novel device
fabrications for high pressure applications in semiconductor industry.

IV. CONCLUSIONS
The structural, electronic and elastic properties of cubic CTO at 0 GPa and at 120 GPa have
been studied by using FP-LAPW method with GGA functional. The structural parameters, the
lattice constant and the bond length decrease as we move from 0-120 GPa. We also observed
transformation of indirect band-gap to direct band-gap semiconductor with increase in pressure.

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Charge density analysis under ambient pressure shows strong ionic bond between Ca-Ti and Ca-O
atoms and week ionic bond between Ti-O atoms. At 120 GPa, Ti-O bond becomes strong covalent
while Ca-Ti and Ca-O bonds remain strong ionic in nature. Spin dependent calculations showed
that CTO is an anti-ferromagnetic material up to 120 GPa. In elastic properties, moduli of elasticity,
density, Debye temperature, Poisson’s ratio, longitudinal and transverse wave velocities increases
with increase in pressure. CTO become less anisotropic at high pressure and transforms from brittle
to ductile at 120 GPa. We hope that our calculated results may provide a help to experimentalists.
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